text:
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@Article{1805-Young,
	Author = "Thomas Young",
	Title = "{An essay on the cohesion of fluids}",
	Journal = "Phil. Trans. R. Soc. Lond.",
	Volume = "95",
	Pages = "65–87",
	collection = "interfaces",
	doi = "10.1098/rstl.1805.0005",
	keywords = "liquid interfaces",
	localfile = "interfaces/1805 - An essay on the cohesion of fluids.pdf",
	year = 1805
}

@Article{1856-Goodyear,
	Author = "Charles Goodyear",
	Title = "{Berfahren zur fabrication von begenstanden welche mehr ober weniger hart, bieglam ober elastisch sind, aus rautschut und Cutta-percha in Berbindung mit anderen stoffen}",
	Journal = "Dinglers Polytechnisches Journal",
	Volume = "139",
	Pages = "367–390",
	Note = "Classic paper on tire reinforcement.",
	collection = "nanocomposite polymers",
	keywords = "mechanical properties; polymer nanocomposites",
	localfile = "polymer nanocomposites/1856 - Berfahren zur fabrication von begenstanden welche mehr ober weniger hart, bieglam ober elastisch sind, aus rautschut und Cutta-percha in Berbindung mit anderen stoffen.pdf",
	rating = "3",
	year = 1856
}

@Article{1927-Born-Oppenheimer,
	Author = "Max Born and Robert Oppenheimer",
	Title = "{Zur Quantentheorie der Molekeln}",
	Journal = "Annalen der Physik",
	Volume = "84",
	Pages = "457–484",
	abstract = "Es wird gezeigt, daß die bekannten Anteile der Terme einer Molekel, die der Energie der Elektronenbewegung, der Kernachwingungen und der Rotationen entsprechen, systematisch als die Glieder einer Potenzentwicklung nach der vierten Wurzel des Verhältnisses Elektronenmasse zu (mittlerer) Kernmasse gewonnen werden können. Das Verfahren liefert u. a. eine Gleichung für die Rotationen, die eine Verallgemeinerung des Ansatzes von Kramers und pauli (Kresisel mit eingebautem Schwungrad) darstellt. Ferner ergibt sich eine Recht fertigung der von Frank und Condon angestellen Betrachtungen über die Intensität von Bandenlinien. Die Verhältnisse werden am Beispiel der zweiatomigen Molekeln erläutert.",
	collection = "quantum chemistry",
	doi = "10.1002/andp.19273892002",
	keywords = "Born-Oppenheimer approximation",
	localfile = "quantum chemistry/1927 - Zur Quantentheorie der Molekeln.pdf",
	year = 1927
}

@Article{1927-Born-Oppenheimer-1,
	Author = "Max Born and Robert Oppenheimer",
	Title = "{On the Quantum Theory of Molecules (translation by H. Hettema)}",
	Journal = "Annalen der Physik",
	Volume = "84",
	Pages = "457–484",
	abstract = "It is shown that the well-known contributions to the molecular terms corresponding to the energies of the motion of the electrons, the nuclear vibrations and the rotations of a molecule can be obtained systematically as the terms of a power expansion of the fourth root of the ration of the electron mass to the (average) nuclear mass. The method yields, among other things, an equation for the rotations, which is a generalization of the ansatz of Kramers and Pauli (top with built-in flywheel). Furthermore it provides a justification of the considerations by Franck and Condon on the intensities of the band lines. The situation is illustrated by the example of two-atomic molecules.",
	collection = "quantum chemistry",
	keywords = "Born-Oppenheimer approximation",
	localfile = "quantum chemistry/1927 - On the quantum theory of molecules (translation by H. Hettema translation).pdf",
	year = 1927
}

@Article{1927-Born-Oppenheimer-2,
	Author = "Max Born and Robert Oppenheimer",
	Title = "{On the Quantum Theory of Molecules (translation by S. M. Blinder)}",
	Journal = "Annalen der Physik",
	Volume = "84",
	Pages = "457–484",
	abstract = "It will be shown that the familiar components of the terms of a molecule the energy of electronic motion, of the nuclear vibration and of the rotation, correspond systematically to the terms of a power series in the fourth root of the ratio of electron mass to (average) nuclear mass. The treatment yields among other things an equation for the rotation, which represents a generalization of the treatment of Kramers and Pauli (top with built-in y-wheel). Furthermore, there appears a justification of the considerations of Franck and Condon on the intensity of band lines. The relationships are illustrated for the diatomic molecule.",
	collection = "quantum chemistry",
	keywords = "Born-Oppenheimer approximation",
	localfile = "quantum chemistry/1927 - On the quantum theory of molecules (translation by S. M. Blinder translation).pdf",
	year = 1927
}

@Article{1931-Taylor-Harvey,
	Author = "G. Wellford Taylor and E. Newton Harvey",
	Title = "{The theory of mitogenetic radiation}",
	Journal = "Biol. Bull.",
	Volume = "61",
	Pages = "280–293",
	abstract = "(Excerpt) It has long been supposed that nuclear arid cell division may be affected by external as well as internal factors. While it is true that increase in temperature will accelerate division rate and many means are known to retard or prevent cell division, the evidence that mitosis, except in the case of special tissues, can be initiated or accelerated by definite compounds or by any means (except heat) is far from convincing. This is particularly true in the case of mitogenetic rays of Gurwitsch (1923), rays given off by cells or cell extracts that will induce division in another cell.",
	collection = "cells",
	doi = "10.2307/1536948",
	localfile = "cells/1931 - The theory of mitogenetic radiation.pdf",
	year = 1931
}

@Article{1934-Moller-Plesset,
	Author = "Christian Møller and Milton S. Plesset",
	Title = "{Note on an approximation treatment for many-electron systems}",
	Journal = "Phys. Rev.",
	Volume = "46",
	Pages = "618–622",
	abstract = "A perturbation theory is developed for treating a system of $n$ electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by the development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involved only calculations based on a definite on-body problem.",
	collection = "quantum chemistry",
	doi = "10.1103/PhysRev.46.618",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1934 - Note on an approximation treatment for many-electron systems.pdf",
	methods = "MP2",
	year = 1934
}

@Article{1937-Mulliken,
	Author = "Robert S. Mulliken",
	Title = "{Science and the scientific attitude}",
	Journal = "Science",
	Volume = "86",
	Pages = "65-68",
	Note = "Page 66: The trouble with the world today, most scientists believe, is not that there is too much science, but rather that the scientific attitude--the essence of science--is far too little understood and too inadequately applied to human problems.",
	collection = "philosophy",
	doi = "10.1126/science.86.2221.65",
	keywords = "scientific method",
	localfile = {philosophy/1937 - Science and the scientific method.pdf},
	year = 1837
}

@Article{1942-Flory,
	Author = "Paul J. Flory",
	Title = "{Thermodynamics of high polymer solutions}",
	Journal = "J. Chem. Phys.",
	Volume = "10",
	Pages = "51–61",
	abstract = {A statistical mechanical treatment of high polymer solutions has been carried out on the basis of an idealized model, originally proposed by Meyer, which is analogous to the one ordinarily assumed in the derivation of the "ideal" solution laws for molecules of equal size. (...)},
	collection = "polymers",
	doi = "10.1063/1.1723621",
	keywords = "polymers",
	localfile = "polymers/1942 - Thermodynamics of high polymer solutions.pdf",
	year = 1942
}

@Article{1942-Flory-1,
	Author = "Paul J. Flory",
	Title = "{Constitution of three-dimensional polymers and the theory of gelation}",
	Journal = "J. Phys. Chem.",
	Volume = "46",
	Pages = "132–140",
	abstract = {(Excerpt) The peculiar properties of matter in the so-called "gel state" have inspired numerous theories pertaining to gelation and the structure of gels. Their low mobility has been attributed variously to (...)},
	collection = "polymers",
	doi = "10.1021/j150415a016",
	keywords = "polymers",
	localfile = "polymers/1942 - Constitution of three-dimensional polymers and the theory of gelation.pdf",
	year = 1942
}

@Article{1942-Huggins,
	Author = "Maurice L. Huggins",
	Title = "{Some properties of solutions of long-chain compounds}",
	Journal = "J. Phys. Chem.",
	Volume = "46",
	Pages = "151–158",
	abstract = "(Excerpt) Much has been written concerning the thermodynamic properties of solutions, yet there has been little work reported on the dependence of these properties on the sizes of the component molecules and still less dealing with the effect of molecular shape and flexibility.",
	collection = "polymers",
	doi = "10.1021/j150415a018",
	localfile = "polymers/1942 - Some properties of solutions of long-chain compounds.pdf",
	year = 1942
}

@Article{1944-Avery-MM,
	Author = "Oswald T. Avery and Colin M. {MacLeod} and Maclyn {McCarty}",
	Title = "{Studies on the chemical nature of the substance inducing transformation of pneumococcal types: induction of transformation by a desoxyribonucleic acid fraction isolated from pneumococcus type III}",
	Journal = "J. Exp. Med.",
	Volume = "79",
	Number = "2",
	Pages = "137–158",
	abstract = "1. From Type {III} pneumococci a biologically active fraction has been isolated in highly purified form which in exceedingly minute amounts is capable under appropriate cultural conditions of inducing the transformation of unencapsulated R variants of Pneumococcus Type {II} into fully encapsulated cells of the same specific type as that of the heat-killed microorganisms from which the inducing material was recovered.2. Methods for the isolation and purification of the active transforming material are described.3. The data obtained by chemical, enzymatic, and serological analyses together with the results of preliminary studies by electrophoresis, ultracentrifugation, and ultraviolet spectroscopy indicate that, within the limits of the methods, the active fraction contains no demonstrable protein, unbound lipid, or serologically reactive polysaccharide and consists principally, if not solely, of a highly polymerized, viscous form of desoxyribonucleic acid.4. Evidence is presented that the chemically induced alterations in cellular structure and function are predictable, type-specific, and transmissible in series. The various hypotheses that have been advanced concerning the nature of these changes are reviewed.",
	collection = "nucleic acids",
	doi = "10.1084/jem.79.2.137",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1944 - Studies on the chemical nature of the substance inducing transformation of pneumococcal types: induction of transformation by a desoxyribonucleic acid fraction isolated from pneumococcus type III.pdf",
	year = 1944
}

@Article{1948-Foster,
	Author = "Ruth A. C. Foster",
	Title = "{An analysis of the action of proflavine on bacteriophage growth}",
	Journal = "J. Bacteriol.",
	Volume = "56",
	Number = "6",
	Pages = "795–809",
	abstract = "The bacterium-bacteriophage system offers many advantages for the study of the general principles of the host-virus relationship. The availability of precise quantitative methods for analyzing phage growth makes this system suitable for the study of the nature of the inhibition of virus growth by drugs. A majority of the compounds with suppressive activity on phage multiplication have likewise shown suppressive effects on bacterial multiplication (Delbruick and Luria, 1943; Spizizen, 1943; Bailey, 1943; Jones and Schatz, 1946; Cohen and Anderson, 1946; Cohen and Fowler, 1947). In these cases the inhibition appeared to be indirect through inhibition of the metabolism of the host, and possibly aspecific. Recently a reverse phenomenon has been reported, namely, increased yields of phage occurring at bacteriostatic concentrations of penicillin (Price, 1947). Temperatures above optimum for the growth of the host inhibit phage growth with some degree of specificity (Luria, 1943). What appears to be a specific inhibitory effect of a number of acridines and an antiacridine action of ribose nucleic acid has been reported by Fitzgerald and collaborators (1946). The present paper is concerned with the results of further studies on the action of the acridine compound proflavine and with their interpretation in relation to the problem of phage multiplication.",
	cited = "115 (2005-05-23)",
	collection = "viruses",
	localfile = "viruses/1948 - An analysis of the action of proflavine on bacteriophage growth.pdf",
	year = 1948
}

@Article{1948-Pauling,
	Author = "Linus Pauling",
	Title = "{Nature of forces between large molecules of biological interest}",
	Journal = "Nature",
	Volume = "161",
	Pages = "707–709",
	abstract = "(Excerpt) As I look at a living organism, I see reminders of many questions that need to be answered. Not all these questions are obviously important, nor would their answers be useful–but we want them answered. Thomas Wright in 1601 said, “Nothing is so curious and thirsty after knowledge of hard and obscure matters as the nature of man”–of scientific men especially, he might have said.",
	collection = "molecular interactions",
	doi = "10.1038/161707a0",
	localfile = "molecular interactions/1948 - Nature of forces between large molecules of biological interest.pdf",
	year = 1948
}

@Article{1950-Shuttleworth,
	Author = "R. Shuttleworth",
	Title = "{The surface tension of solids}",
	Journal = "Proc. Phys. Soc. A",
	Volume = "63",
	Pages = "444–457",
	abstract = "A distinction is made between the surface Helmholtz free energy F, and the surface tension $\gamma$. The surface energy is the work necessary to form unit area of surface by a process of division : the surface tension is the tangential stress (force per unit length) in the surface layer; this stress must be balanced either by external forces or by volume stresses in the body. (...)",
	collection = "interfaces",
	doi = "10.1088/0370-1298",
	keywords = "surface tension",
	localfile = "interfaces/1950 - The surface tension of solids.pdf",
	year = 1950
}

@Article{1951-Roothaan,
	Author = "Clemens C. J. Roothaan",
	Title = "{New developments in molecular orbital theory}",
	Journal = "Rev. Mod. Phys.",
	Volume = "23",
	Number = "2",
	Pages = "69–89",
	abstract = "(Excerpt) It is the purpose of this paper to build a rigorous mathematical framework for the MO method. Much attention has been devoted to developing an unambiguous and consistent notation system, and to keeping it as simple as possible. We shall be concerned only with the electronic part of the molecular wave function. For the processes of excitation and ionization the nuclei are considered to be kept in fixed positions; our calculations therefore apply to vertical excitation and ionization. The magnetic effects due to the spins and the orbital motions of the electrons will be neglected throughout this paper.",
	collection = "quantum chemistry",
	doi = "10.1103/RevModPhys.23.69",
	localfile = "quantum chemistry/1951 - New developments in molecular orbital theory.pdf",
	year = 1951
}

@Article{1952-Hershey-Chase,
	Author = "Andrew D. Hershey and Martha Chase",
	Title = "{Independent functions of viral protein and nucleic acid of bacteriophage}",
	Journal = "J. Gen. Physiol.",
	Volume = "36",
	Number = "1",
	Pages = "39–56",
	abstract = "1. Osmotic shock disrupts particles of phage T2 into material containing nearly all the phage sulfur in a form precipitable by antiphage serum, and capable of specific adsorption to bacteria. It releases into solution nearly all the phage {DNA} in a form not precipitable by antiserum and not adsorbable to bacteria. The sulfur-containing protein of the phage particle evidently makes up a membrane that protects the phage {DNA} from {DNase,} comprises the sole or principal antigenic material, and is responsible for attachment of the virus to bacteria.2. Adsorption of T2 to heat-killed bacteria, and heating or alternate freezing and thawing of infected cells, sensitize the {DNA} of the adsorbed phage to {DNase.} These treatments have little or no sensitizing effect on unadsorbed phage. Neither heating nor freezing and thawing releases the phage {DNA} from infected cells, although other cell constituents can be extracted by these methods. These facts suggest that the phage {DNA} forms part of an organized intracellular structure throughout the period of phage growth.3. Adsorption of phage T2 to bacterial debris causes part of the phage {DNA} to appear in solution, leaving the phage sulfur attached to the debris. Another part of the phage {DNA,} corresponding roughly to the remaining half of the {DNA} of the inactivated phage, remains attached to the debris but can be separated from it by {DNase.} Phage T4 behaves similarly, although the two phages can be shown to attach to different combining sites. The inactivation of phage by bacterial debris is evidently accompanied by the rupture of the viral membrane.4. Suspensions of infected cells agitated in a Waring blendor release 75 per cent of the phage sulfur and only 15 per cent of the phage phosphorus to the solution as a result of the applied shearing force. The cells remain capable of yielding phage progeny.5. The facts stated show that most of the phage sulfur remains at the cell surface and most of the phage {DNA} enters the cell on infection. Whether sulfur-free material other than {DNA} enters the cell has not been determined. The properties of the sulfur-containing residue identify it as essentially unchanged membranes of the phage particles. All types of evidence show that the passage of phage {DNA} into the cell occurs in non-nutrient medium under conditions in which other known steps in viral growth do not occur.6. The phage progeny yielded by bacteria infected with phage labeled with radioactive sulfur contain less than 1 per cent of the parental radioactivity. The progeny of phage particles labeled with radioactive phosphorus contain 30 per cent or more of the parental phosphorus.7. Phage inactivated by dilute formaldehyde is capable of adsorbing to bacteria, but does not release its {DNA} to the cell. This shows that the interaction between phage and bacterium resulting in release of the phage {DNA} from its protective membrane depends on labile components of the phage particle. By contrast, the components of the bacterium essential to this interaction are remarkably stable. The nature of the interaction is otherwise unknown.8. The sulfur-containing protein of resting phage particles is confined to a protective coat that is responsible for the adsorption to bacteria, and functions as an instrument for the injection of the phage {DNA} into the cell. This protein probably has no function in the growth of intracellular phage. The {DNA} has some function. Further chemical inferences should not be drawn from the experiments presented.",
	collection = "nucleic acids",
	doi = "10.1085/jgp.36.1.39",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1952 - Independent functions of viral protein and nucleic acid in the growth of bacteriophage.pdf",
	year = 1952
}

@Article{1952-Kirkwood-Shumaker,
	Author = "John G. Kirkwood and John B. Shumaker",
	Title = "{The influence of dipole moment fluctuations on the dielectric increment of proteins in solution}",
	Journal = "Proc. Natl. Acad. Sci.",
	Volume = "38",
	Pages = "855–862",
	collection = "molecular electrostatics",
	localfile = "molecular electrostatics/1952 - The influence of dipole moment fluctuations on the dielectric increment of proteins in solution.pdf",
	year = 1952
}

@Article{1953-Franklin-Gosling,
	Author = "Rosalind E. Franklin and Raymond G. Gosling",
	Title = "{Evidence for 2-chain helix in crystalline structure of sodium deoxyribonucleate}",
	Journal = "Nature",
	Volume = "172",
	Pages = "156–157",
	abstract = "(Excerpt) Watson and Crick have proposed a structure for sodium deoxyribonucleate consisting of two co-axial helical chains related by a diad axis. We have shown that the main features of their structure are consistent with certain important features of our X-ray diagrams of structure B (the high-humidity less-ordered form of the salt). A subsequent closer investigation of density and water content in relation to the prominent equatorial spacing, and also of equatorial intensities calculated from a projection of the proposed structure, makes it clear that in detail the structure is not consistent with the observed equatorial reflexions. Both density and intensity considerations lead us to favour a more compact helical structure in which the phosphorus atoms lie on a helix of radius about 8.5${\AA}$ rather than 10${\AA}$.",
	collection = "nucleic acids",
	doi = "10.1038/172156a0",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1953 - Evidence for 2-chain helix in crystalline structure of sodium deoxyribonucleate.pdf",
	year = 1953
}

@Article{1953-Franklin-Gosling-1,
	Author = "Rosalind E. Franklin and Raymond G. Gosling",
	Title = "{Molecular configuration in sodium thymonucleate}",
	Journal = "Nature",
	Volume = "171",
	Pages = "740–741",
	abstract = "(Excerpt) Dosium thymonucleate fibres give two distinct types of X-ray diagram. The first corresponds to a crystaline form, structure A, obtained at about 75 per cent relative humidity. At higher humidities a different structure, B, showing a lower degree of order, appears and persists over a wide range of ambient humidity.",
	collection = "nucleic acids",
	doi = "10.1038/171740a0",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1953 - Molecular configuration in sodium thymonucleate.pdf",
	year = 1953
}

@Article{1953-Rouse,
	Author = "Jr. {Prince E. Rouse}",
	Title = "{A theory of the linear viscoelastic properties of dilute solutions of coiling polymers}",
	Journal = "J. Chem. Phys.",
	Volume = "21",
	Number = "7",
	Pages = "1272–1280",
	collection = "polymers",
	doi = "10.1063/1.1699180",
	localfile = "polymers/1953 - A theory of the linear viscoelastic properties of dilute solutions of coiling polymers.pdf",
	year = 1953
}

@Article{1953-Watson-Crick,
	Author = "James D. Watson and Francis H. C. Crick",
	Title = "{Molecular structure of nucleic acids - a structure for deoxyribose nucleic acid}",
	Journal = "Nature",
	Volume = "171",
	Number = "4356",
	Pages = "737 – 738",
	abstract = "We wish to suggest a structure for the salt of deoxyribose nucleic acid (D.N.A.). This structure has novel features which are of considerable biological interest.",
	collection = "nucleic acids",
	doi = "10.1038/171737a0",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1953 - Molecular structure of nucleic acids - a structure for deoxyribose nucleic acid.pdf",
	year = 1953
}

@Article{1953-Watson-Crick-1,
	Author = "James D. Watson and Francis H. C. Crick",
	Title = "{Genetical implications of the structure of deoxyribonucleic acid}",
	Journal = "Nature",
	Volume = "171",
	Pages = "964–968",
	abstract = "(Excerpt) The importance of deoxyrubonucleic acid (DNA) within living cells is undisputed. It is found in all dividing cells, largely if not entirely in the nucleus, where it is an essential constituent of the chromoses. many lines of evidence indicate that it is the carrier of a part of (if not all) the genetic specificity of the chromosomes and thus of the gene itself.",
	collection = "nucleic acids",
	doi = "10.1038/171964b0",
	keywords = "nucleic acids",
	localfile = "nucleic acids/1953 - Genetical implication of the structure of deoxyribonucleic acid.pdf",
	year = 1953
}

@Article{1953-Wilkins-SW,
	Author = "Maurice H. F. Wilkins and Alexander R. Stokes and Herbert R. Wilson",
	Title = "{Molecular structure of deoxypentose nucleic acids}",
	Journal = "Nature",
	Volume = "172",
	Pages = "738–740",
	abstract = "While the biological properties of deoxypentose nucleic acid suggest a molecular structure containing great complexity, X-ray diffraction studies described here show the basic molecular configuration has great simplicity. The purpose of this communication is to describe, in a preliminary way, some of the experimental evidence for the polynucleotide chain configuration being helical, and existing in this form when in the natural state.",
	collection = "nucleic acids",
	doi = "10.1038/171738a0",
	localfile = "nucleic acids/1953 - Molecular structure of deoxypentose nucleic acids.pdf",
	year = 1953
}

@Article{1954-Zwanzig,
	Author = "Robert W. Zwanzig",
	Title = "{High-temperature equation of state by a perturbation method. I. Nonpolar gases}",
	Journal = "J. Chem. Phys.",
	Volume = "22",
	Number = "8",
	Pages = "1420–1426",
	abstract = "A theoretical study is made of the equations of state of argon and nitrogen, at high temperatures and densities. The intermolecular potential used is of the Lennard-Jones form, with an adjustable rigid sphere cutoff. A perturbation theory is developed, by which the thermodynamic properties of one system may be related to those of a slightly different system and to the difference in the intermolecular potentials of the two systems. In this article, the unperturbed system is a rigid sphere fluid, and the Lennard-Jones potential is the perturbation. The results are in fair agreement with experiment, and also lead to an experimental test of the theoretical rigid sphere equation of state.",
	collection = "statistical mechanics",
	doi = "10.1063/1.1740409",
	localfile = "statistical mechanics/1954 - High-temperature equation of state by a perturbation method. I. Nonpolar gases.pdf",
	year = 1954
}

@Article{1955-Mulliken,
	Author = "R. S. Mulliken",
	Title = "{Electronic population analysis on LCAO-MO molecular wave functions. I}",
	Journal = "J. Chem. Phys.",
	Volume = "23",
	Number = "10",
	Pages = "1833–1840",
	collection = "quantum chemistry",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1955 - Electronic population analysis on LCAO-MO molecular wave function. I.pdf",
	year = 1955
}

@Article{1955-Zwanzig,
	Author = "Robert W. Zwanzig",
	Title = "{High-temperature equation of state by a perturbation method. II. Polar gases}",
	Journal = "J. Chem. Phys.",
	Volume = "23",
	Number = "10",
	Pages = "1915–1922",
	abstract = "The perturbation theory described in a previous article is applied to the calculation of the equation of state at high temperature of a polar gas. The electrostatic dipolar potential is considered to be a perturbation on the nonpolar Lennard-Jones potential. The dipole contribution to the equation of state is expressed in terms of properties of the unperturbed system. These properties are obtained from experimental data on argon and xenon. Numerical tables of the reduced equation of state of the polar gas, over a wide temperature and density range, are presented. The theory is tested on water vapor and on methyl fluoride. Theoretical predictions of the pressure agree with experimental data over a wide density range (up to 0.25 g/cc for water) to within several percent.",
	collection = "statistical mechanics",
	doi = "10.1063/1.1740604",
	localfile = "statistical mechanics/1955 - High-temperature equation of state by a perturbation method. II. Polar gases.pdf",
	year = 1955
}

@Article{1956-Zimm,
	Author = "Bruno H. Zimm",
	Title = "{Dynamics of polymer molecules in dilute solution: viscoelasticity, flow birefringence and dielectric loss}",
	Journal = "J. Chem. Phys.",
	Volume = "24",
	Number = "2",
	Pages = "269–278",
	collection = "polymers",
	doi = "10.1063/1.1742462",
	localfile = "polymers/1956 - Dynamics of polymer molecules in dilute solution: viscoelasticity, flow birefringence and dielectric loss.pdf",
	year = 1956
}

@Article{1958-Jansen,
	Author = "Laurens Jansen",
	Title = "{Tensor formalism for Coulomb interactions and asymptotic properties of multipole expansions}",
	Journal = "Phys. Rev.",
	Volume = "110",
	Number = "3",
	Pages = "661–669",
	collection = "molecular electrostatics",
	doi = "10.1103/PhysRev.110.661",
	keywords = "multipole expansion",
	localfile = "molecular electrostatics/1958 - Tensor formalism for Coulomb interactions and asymptotic properties of multipole expansions.pdf",
	year = 1958
}

@Article{1958-Meselson-Stahl,
	Author = "Matthew Meselson and Franklin W. Stahl",
	Title = "{The replication of {DNA} in {E}scherichia coli}",
	Journal = "Proc. Natl. Acad. Sci.",
	Volume = "44",
	Number = "7",
	Pages = "671–682",
	abstract = "(Excerpt) Studies of bacterial transformation and bacteriophage infection strongly indicate that deoxyribonucleic acid (DNA) can carry and transmit hereditary information and can direct its own replication. Hypotheses for the mechanism of DNA replication differ in the predictions they make concerning the distribution among progeny molecules of atoms derived from parental molecules.",
	collection = "nucleic acids",
	doi = "10.1073/pnas.44.7.671",
	localfile = "nucleic acids/1958 - The replication of DNA in Escherichia coli.pdf",
	year = 1958
}

@Article{1959-Buckingham,
	Author = "A. David Buckingham",
	Title = "{Direct Method of Measuring Molecular Quadrupole Moments}",
	Journal = "J. Chem. Phys.",
	Volume = "30",
	Number = "6",
	Pages = "1580–1585",
	collection = "molecular electrostatics",
	doi = "10.1063/1.1730242",
	keywords = "multipole expansion",
	localfile = "molecular electrostatics/1959 - Direct method of measuring molecular quadrupole moments.pdf",
	year = 1959
}

@Article{1959-Hubbard,
	Author = "J. Hubbard",
	Title = "{Calculation of partition functions}",
	Journal = "Phys. Rev. Lett.",
	Volume = "3",
	Number = "2",
	Pages = "77–78",
	abstract = "(Excerpt) It is the purpose of this Letter to describe briefly the manner in which a transformation due to Stratonovich can be used to calculate approximately the grand partition functions of some many-body systems.",
	collection = "statistical mechanics",
	doi = "10.1103/PhysRevLett.3.77",
	localfile = "statistical mechanics/1959 - Calculation of partition functions.pdf",
	year = 1959
}

@Article{1960-Glarum,
	Author = "Sivert H. Glarum",
	Title = "{Dielectric relaxation of isoamyl bromide}",
	Journal = "J. Chem. Phys.",
	Volume = "33",
	Number = "3",
	Pages = "639–645",
	cited = "354 (2013-04-29)",
	collection = "molecular solvation",
	doi = "10.1063/1.1731229",
	localfile = "molecular solvation/1960 - Dielectric relaxation of isoamyl bromide.pdf",
	year = 1960
}

@Article{1960-Wigner,
	Author = "Eugene P. Wigner",
	Title = "{The unreasonable effectiveness of mathematics in the natural sciences}",
	Journal = "Comm. Pure Appl. Math.",
	Volume = "13",
	Pages = "1–14",
	Note = "(...) fundamentally, we do not know why our theories work so well. Hence their accuracy may not prove their truth and consistency.",
	collection = "philosophy",
	doi = "10.1002/cpa.3160130102",
	localfile = "philosophy/1960 - The unreasonable effectiveness of mathematics in the natural sciences.pdf",
	rating = "3",
	year = 1960
}

@Article{1960-Zimm,
	Author = "Bruno H. Zimm",
	Title = "{Theory of “melting” of the helical form in double chains of the {DNA} type}",
	Journal = "J. Chem. Phys.",
	Volume = "33",
	Number = "5",
	Pages = "1349–1356",
	abstract = "Previous theoretical treatments of the transition between the helical and random forms of the desoxyribose nucleic acid (DNA) molecule are extended to include formally the explicit consideration of the dissociation into two separate chains and the consideration of the effects of the end of the chains. An approximate form for the fraction of base pairs that are bonded is obtained in terms of two parameters, a stability constant for base pairing and a constant representing the interaction of adjacent base pairs. The matrix method of statistical mechanics proves to be adaptable to this problem. Some numerical examples are worked out for very long molecules, for which case it is found that the effect of concentration is small.",
	collection = "nucleic acids",
	doi = "10.1063/1.1731411",
	keywords = "nucleic acid stability",
	localfile = "nucleic acids/1960 - Theory of melting of the helical form in double chains of the DNA type.pdf",
	year = 1960
}

@Article{1961-Lerman,
	Author = "Leonard S. Lerman",
	Title = "{Structural considerations in interaction of {DNA} and acridines}",
	Journal = "J. Mol. Biol.",
	Volume = "3",
	Number = "1",
	Pages = "18–30",
	Note = "First direct experimental evidence of intercalation – viscometric, sedimentation and X-ray.",
	abstract = "The combination in solution of DNA with small amounts of acridine, proflavine, or acridine orange results in markedly enhanced viscosity and a diminution of the sedimentation coefficient of the DNA. These changes are contrary to those expected on the basis of aggregation or simple electrostatic effects. Characteristic changes, which suggest considerable modification of the usual helical structure of DNA, are found in the X -ray diffraction patterns of fibers of the complex with proflavine. It is inferred that these compounds, which are potent mutagens, are intercalated between adjacent nucleotide-pair layers by extension and unwinding of the deoxyribose-phosphate backbone. The hydrodynamic changes are the consequence of the diminished bending between layers, the lengthening of the molecule, and the diminished length-specific mass. The effects are fully reversible at ordinary temperatures. The proposed structural change is compatible with the normal restrictions on bond lengths, angles, and non-bonded contacts, and maintenance of the hydrogen-bonded base pairs perpendicular to the axis of the molecule. Another singly charged dye, pinacyunol, fails to elicit the effects of intercalation, yielding only lowered viscosity and increased sedimentation coefficient.",
	cited = "1401 (2005-04-13)",
	collection = "nucleic acid intercalation",
	doi = "10.1016/S0022-2836(61)80004-1",
	localfile = "nucleic acid intercalation/1961 - Structural considerations in the interaction of DNA and acridines.pdf",
	year = 1961
}

@Article{1963-Tso-MO,
	Author = "Paul O. P. Ts'o and Ingelore S. Melvin and Alfred C. Olson",
	Title = "{Interaction and Association of Bases and Nucleosides in Aqueous Solutions}",
	Journal = "J. Am. Chem. Soc.",
	Volume = "85",
	Number = "9",
	Pages = "1289–1296",
	abstract = "The molal osmotic coefficients (6) aqueous purine, uridine and cytidine in the concentration range of 0.1 t o of 1.0 molal, and inosine and caffeine at 0.1 molal, have been determined by thermoelectric measurements of vapor pressure lowering a t 2 5 ' The activity coefficients of purine, uridine and cytidine were calculated. The data indicate that these solutes associate extensively in solution and that the association process does not proceed simply to the dimer stage, but continues to form higher polymers. The results are consistent with a set of association processes which have equal equilibrium constants for all successive steps. Equilibrium constants at 25“ and standard free energies for association of purine, uridine and cytidine were found t o be 2.1, 0.6, 0.9 molal-' and -440,290,80 cal./mole, respectively. The interaction of one base with another base was examined by measuring the increase of solubility of adenine-C14or thymine-CI4 in the presence of varying concentrations of a variety of interactants at 25.5' and 38”. The solubility of adenine or thymine was increased by the addition of soluble purine, nucleosides, pyrimidine or phenol, and was essentially unchanged by the addition of cyclohexanol, adonitol or urea. The total base-CI4 in solution was assumed to be composed of the free base in solution and the water-soluble base-interactant complex. Equilibrium constants for these association processes have been estimated, and they agree semiquantitatively with the results from measurements of 4. The tendency for association and interaction of the free bases and nucleosides in solution can be arranged in the series: purine-purine > purine-pyrimidine > pyrimidine-pyrimidine. The relationship of this finding to the vertical-stacking interaction of the bases in nucleic acids is discussed.",
	collection = "stacking",
	doi = "10.1021/ja00892a016",
	localfile = "molecular stacking/1963 - Interaction and association of bases and nucleosides in aqueous solutions.pdf",
	year = 1963
}

@Article{1964-Chan-STH,
	Author = "Sunney I. Chan and M. P. Schweizer and Paul O. P. Ts'o and G. K. Helmkamp",
	Title = "{Interaction + association of bases + nucleosides in aqueous solutions .3. nuclear magnetic resonance study of self-association of purine + 6-methylpurine}",
	Journal = "J. Am. Chem. Soc.",
	Volume = "86",
	Number = "19",
	Pages = "4182–\&",
	abstract = "The association of bases and nucleosides in aqueous solutions has recently been established by osmotic studies. To further elucidate the nature of this association, the proton magnetic resonance spectra of purine and 6-methyl-purine have now been studied in detail a s a function of concentration. A pronounced concentration effect has been observed. This concentration dependence of the proton magnetic resonance spectra was found t o be both temperature and solvent dependent. These data, together with additional results on purine hydrochloride, substantiate the interpretations of the osmotic studies and further strongly suggest t h a t the mode of association is t h a t of vertical stacking of rings in a partial overlapping fashion. Model calculations show t h a t the n . m . r . results are in quantitative agreement with the osmotic results and indicate t h a t the average distance between rings in the complex is 3 t o 4 A.",
	cited = "263 (2005-05-23)",
	collection = "stacking",
	doi = "10.1021/ja01073a055",
	localfile = "molecular stacking/1964 - Interaction and association of bases and nucleosides in aqueous solutions. III. A NMR study of the self-association of purine and 6-methylpurine.pdf",
	year = 1964
}

@Article{1964-Hohenberg-Kohn,
	Author = "P. Hohenberg and W. Kohn",
	Title = "{Inhomogeneous electron gas}",
	Journal = "Phys. Rev. B",
	Volume = "136",
	Number = "3B",
	Pages = "B864–B871",
	abstract = "This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, F[n(r)], independent of v(r), such that the expression $E=\intv(r)n(r)dr + F[n(r)] has as its minimum value the correct ground-state energy associated with v(r). The functional F[n(r)] is discussed for two situations: (1) $n(r) = n\_0 + \tilde{n}(r), \tilde{n}/n\_0 << 1$, and (2) $n(r) = \phi(r/r\_0)$ with $\phi$ arbitrary and $r\_0 \rightarrow \infty$. In both cases $F$ can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electorn gas. This approach also sheds some light on generlized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.$",
	collection = "quantum chemistry",
	doi = "10.1103/PhysRev.136.B864",
	localfile = "quantum chemistry/1964 - Inhomogeneous electron gas.pdf",
	year = 1964
}

@Article{1965-Edwards,
	Author = "S. F. Edwards",
	Title = "{The statistical mechanics of polymers with excluded volume}",
	Journal = "Proc. Phys. Soc.",
	Volume = "85",
	Pages = "613–624",
	collection = "polymers",
	doi = "10.1088/0370-1328",
	localfile = "polymers/1965 - The statistical mechanics of polymers with excluded volume.pdf",
	year = 1965
}

@Article{1965-Kohn-Sham,
	Author = "W. Kohn and L. J. Sham",
	Title = "{Self-consistent equations including exchange and correlation effects}",
	Journal = "Phys. Rev.",
	Volume = "140",
	Number = "4A",
	Pages = "A1133–A1138",
	abstract = "From a theory of Hohenberg and John, approcimation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and Hartree-Fock equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. (The exchange portion of our effective potential differs from that due to Slater by a factor of 2/3.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.",
	collection = "quantum chemistry",
	doi = "10.1103/PhysRev.140.A1133",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1965 - Self-consistent equations including exchange and correlation effects.pdf",
	year = 1965
}

@Article{1965-Mermin,
	Author = "N. David Mermin",
	Title = "{Thermal properties of the inhomogeneous electron gas}",
	Journal = "Phys. Rev.",
	Volume = "137",
	Number = "5A",
	Pages = "1441–1443",
	collection = "quantum chemistry",
	doi = "10.1103/PhysRev.137.A1441",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1965 - Thermal properties of the inhomogeneous electron gas.pdf",
	year = 1965
}

@Article{1965-Montroll-Weiss,
	Author = "Elliot W. Montroll and George H .Weiss",
	Title = "{Random walks on lattices. II}",
	Journal = "J. Math. Phys.",
	Volume = "6",
	Number = "2",
	Pages = "167–182",
	cited = "1428 (2013-04-29)",
	collection = "statistics",
	doi = "10.1063/1.1704269",
	localfile = "statistics/1965 - Random walks on lattices. II.pdf",
	year = 1965
}

@Article{1965-Waring,
	Author = "Michael J. Waring",
	Title = "{Complex formation between ethidium bromide and nucleic acids}",
	Journal = "J. Mol. Biol.",
	Volume = "13",
	Number = "1",
	Pages = "269–282",
	Note = "UV spectrophotometry shows ethidium binding strongly to every 4-5 nucleotides (and salt concentration effect), and more weaker sites.",
	abstract = "The interaction between ethidium bromide and nucleic acids shows a pronounced metachromatic effect which has been used to obtain quantitative data on the process of complex formation. Ethidium binds strongly to both DNA and RNA at sites which appear to be saturated when one drug molecule is bound for every 4 or 5 nucleotides. After the primary sites have been filled, a secondary binding process can occur, leading to the precipitation of a complex containing one drug molecule bound per nucleotide. The strong primary binding to DNA is not influenced by the base-composition or by denaturation ofthe DNA, but is sensitive to changes in the salt concentration, particularly when magnesium ions are present. Addition of magnesium chloride causes a marked reduction in the strength of the interaction without significantly affecting the number of sites available to bind the drug. The process of complex formation is shown to be reversible in solution by demonstrating an exchange reaction between free and bound ethidium. Complexes between ethidium and DNA can be dissociated by using a cation-exchange resin. The binding of ethidium to DNA follows a similar pattern to that found with proflavine, suggesting that the forces involved in the binding of the two drugs may be similar.",
	cited = "707 (2005-04-13)",
	collection = "nucleic acid intercalation",
	doi = "10.1016/S0022-2836(65)80096-1",
	keywords = "nucleic acid intercalation",
	localfile = "nucleic acid intercalation/1965 - Complex formation between ethidium bromide and nucleic acids.pdf",
	year = 1965
}

@Article{1966-Cizek,
	Author = "Jiří Čížek",
	Title = "{On the correlation problem in atomic and molecular systems. calculation of wavefunction components in Ursell-type expansion using qunatum-field theoretical methods}",
	Journal = "J. Chem. Phys.",
	Volume = "45",
	Number = "11",
	Pages = "4256–4266",
	abstract = "A method is suggested for the calculation of the matrix elements of the logarithm of an operator which gives the exact wavefunction when operating on the wavefunction in the one-electron approximation. The method is based on the use of the creation and annihilation operators, hole-particle formalism, Wick's theorem, and the technique of Feynman-like diagrams. The connection of this method with the configuration-interaction method as weJl as with the perturbation theory in the quantum-field theoretical form is discussed. The method is applied to the simple models of nitrogen and benzene molecules. The results are compared with those obtained with the configuration-interaction method considering all possible configurations within the chosen basis of one-electron functions.",
	collection = "quantum chemistry",
	doi = "10.1063/1.1727484",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1966 - On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-tpye expansion using quantum-field theoretical methods.pdf",
	year = 1966
}

@Article{1967-Lepecq-Paoletti,
	Author = "J. B. Lepecq and C. Paoletti",
	Title = "{A fluorescent complex between ethidium bromide and nucleic acids - physical-chemical characterization}",
	Journal = "J. Mol. Biol.",
	Volume = "27",
	Number = "1",
	Pages = "87–106",
	abstract = "At high salt concentrations, ethidium bromide (EB) is shown to form a fluorescent complex with helical polynucleotides which has a strikingly enhanced fluorescence quantum yield. In this paper we present evidence that formation of this complex (complex I) is specific for base-paired regions either in DNA, RNA or RNA : DNA hybrids, and that the basis of this specificity is intercalation of the dye between base pairs. At low salt concentrations a second mode of binding EB$ (as complex II) is observed: it appears to be electrostatic binding of the cationic dye to negatively charged phosphate groups. Complex II can be distinguished readily from complex I by its fluorescence properties. The nature of the DNA binding sites for EB has been investigated by: (a) measurement of their number, and dependence of the binding on pH and salt concentration, as well as on the secondary structure and GC content of the DNA; (b) study of the energy transfer from DNA to EB; (c) studies of competition for DNA between EB and Na+, Mg2 +, quinaorine and actinomyoin, and (d) characterization of complex I by flow dichroism, thermal melting curves and buoyant density.$",
	cited = "1418 (2005-04-13)",
	collection = "nucleic acid intercalation",
	doi = "10.1016/0022-2836(67)90353-1",
	keywords = "ethidium",
	localfile = "nucleic acid intercalation/1967 - A fluorescent complex between ethidium bromide and nucleic acids.pdf",
	year = 1967
}

@Article{1967-Widom,
	Author = "Benjamin Widom",
	Title = "{Intermolecular forces and the nature of the liquid state}",
	Journal = "Science",
	Volume = "157",
	Number = "3787",
	Note = "Convincing summary of the argumentation for separating repulsive and attractive forces between molecules when studying their liquid properties around the triple point and near the critical point, respectively. Page 375: The major features of these forces (..) are known quite well enough (...). The difficulty, rather, is in carrying out the program prescribed by statistical mechanics for relating the intermolecule forces to the bulk macroscopic properties. Page 379: It is through this configuration-dependent deviation from additivity of exclusion volumes that short-ranged repulsive forces produce longer ranged correlations in molecular positions (...).",
	abstract = "Liquids reflect in their bulk properties the attractions and repulsions of their consitutent molecules.",
	cited = "119 (2013-04-29)",
	collection = "molecular interactions",
	doi = "10.1126/science.157.3787.375",
	keywords = "noncovalent interactions; liquid state; lattice model",
	localfile = "molecular interactions/1967 - Intermolecular forces and the nature of the liquid state.pdf",
	rating = "3",
	read = "2013-04-29",
	year = 1967
}

@Article{1968-Buckingham-DD,
	Author = "A. David Buckingham and R. L. Disch and D. A. Danmur",
	Title = "{The quadrupole moments of some simple molecules}",
	Journal = "J. Am. Chem. Soc.",
	Volume = "90",
	Number = "12",
	Pages = "3104–3107",
	collection = "molecular electrostatics",
	doi = "10.1021/ja01014a023",
	keywords = "multipole moments",
	localfile = "molecular electrostatics/1968 - The quadrupole moments of some simple molecules.pdf",
	year = 1968
}

@Article{1968-Kier,
	Author = "Lemont B. Kier",
	Title = "{Molecular orbital calculations of the preferred conformation of histamine and a theory on its dual activity}",
	Journal = "J. Med. Chem.",
	Volume = "11",
	Number = "3",
	Pages = "441–445",
	abstract = "Extended Huckel molecular orbital calculations on the histamine molecule reveal two conformations of nearly equal preference, on the basis on calculated minimum energy. Neither conformation involves intramolecular hydrogen bonding. Population analyses reveal the charge-density pattern of the imidazole ring. The dual activity of histamine is proposed to be a consequence of the existence of two preferred conformations in equilibrium. One of these conformations places the quaternary nitrogen and the (tr2trtrn)nitrogen of histamine 4.55 A apart, which is quite comparable to the 4.8 A estimated for the internitrogen distance in the antihistaminic tri-prolidine. An assignment of each histamine conformation to one of two histamine effects is provisionally made on this basis. This explanation of dual activity is comparable with that offered for a similar situation found in previous calculations on acetylcholine, muscarine, and nicotine.",
	collection = "molecular signaling",
	doi = "10.1021/jm00309a005",
	localfile = "molecular signaling/1968 - Molecular orbital calculations of the preferred conformation of histamine and a theory on its dual activity.pdf",
	year = 1968
}

@Article{1968-Lamola-Eisinger,
	Author = "Angelo A. Lamola and Josef Eisinger",
	Title = "{On the mechanism of thymine dimerization}",
	Journal = "Proc. Natl. Acad. Sci.",
	Volume = "59",
	Pages = "46–51",
	abstract = "(Excerpt) We wish to report some results of a continuing study aimed at etablishing the mechanism(s) by which the absorption of a photon by DNA leads to the formation of stable pyrimidine dimers.",
	collection = "nucleic acid bases",
	doi = "10.1073/pnas.59.1.46",
	localfile = "nucleic acid bases/1968 - On the mechanism of thymine photodimerization.pdf",
	year = 1968
}

@Article{1970-Boys-Bernardi,
	Author = "S. Francis Boys and Fernando Bernardi",
	Title = "{The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors}",
	Journal = "Mol. Phys.",
	Volume = "19",
	Number = "4",
	Pages = "553–\&",
	abstract = "A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy. It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here.",
	collection = "basis set superposition",
	doi = "10.1080/00268977000101561",
	keywords = "basis set superposition error; counterpoise correction",
	localfile = "basis set superposition/1970 - The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors.pdf",
	rating = "3",
	year = 1970
}

@Article{1970-Buckingham,
	Author = "A. David Buckingham",
	Title = "{Intermolecular forces}",
	Journal = "Pure Appl. Chem.",
	Volume = "24",
	Number = "1",
	Pages = "123–134",
	abstract = "The general nature of molecular interactions is discussed; a molecule is defined as an atom or group of atoms whose binding energy is much larger than the thermal energy kT. The interaction energy is broken down into electrostatic, induction, dispersion, resonance and overlap energies. The theory of the long-range interaction energy is developed using quantum mechanical perturbation methods, and the electrostatic, induction and dispersion energies written in terms of the free-molecule electric moments and polarizabilities. The theory of short-range overlap forces is briefly considered. Various manifestations of intermolecular forces are discussed, including equilibrium properties of fluids, the structure of crystals and large molecules, spectroscopic properties, molecular beam scattering, chemical effects and forces between macroscopic bodies.",
	collection = "molecular interactions",
	doi = "10.1351/pac197024010123",
	keywords = "noncovalent interactions",
	localfile = "molecular interactions/1970 - Intermolecular forces.pdf",
	year = 1970
}

@Article{1970-Crick,
	Author = "Francis H. C. Crick",
	Title = "{Central Dogma of Molecular Biology}",
	Journal = "Nature",
	Volume = "227",
	Pages = "561–563",
	abstract = "The central dogma of molecular biology deals with the detailed residue-by-residue transfer of sequential information. It states that such information cannot be transferred from protein to either protein or nucleic acid.",
	collection = "nucleic acids",
	doi = "10.1038/227561a0",
	localfile = "nucleic acids/1970 - Central dogma of molecular biology.pdf",
	year = 1970
}

@Article{1970-Kollman-Allen,
	Author = "Peter A. Kollman and Leland C. Allen",
	Title = "{An SCF partitioning scheme for the hydrogen bond}",
	Journal = "Theor. Chim. Acta",
	Volume = "18",
	Pages = "399–403",
	abstract = "(Excerpt) In the history of hydrogen bonding, the work of Coulson and Danielson and T s u b o m u r a has played a key role. Their work attempts to understand the successes and failures of the simple electrostatic model of the hydrogen bond by semiempirically estimating the various contributions to the hydrogen-bond energy. More recently, Duijneveldt and Murrell have calculated the coulomb, exchange, induction, dispersion and charge transfer terms by using perturba- tion theory on a three-center, four-electron model.",
	collection = "molecular interactions",
	doi = "10.1007/BF00526460",
	localfile = "molecular interactions/1970 - An SCF partitioning scheme for the hydrogen bond.pdf",
	year = 1970
}

@Article{1971-Morokuma,
	Author = "Keiji Morokuma",
	Title = "{Molecular orbital studies of hydrogen bonds. III. C=O...H-O hydrogen bond in H2CO...H2O and H2CO...2H2O}",
	Journal = "J. Chem. Phys.",
	Volume = "55",
	Number = "3",
	Pages = "1236–1244",
	collection = "molecular interactions",
	doi = "10.1063/1.1676210",
	localfile = "molecular interactions/1971 - Molecular orbital studies of hydrogen bonds. III. C=o...H-O hydrogen bond in H2CO...H2O and H2CO...2H2O.pdf",
	year = 1971
}

@Article{1972-Berne-Pechukas,
	Author = "Bruce J. Berne and Philip Pechukas",
	Title = "{Gaussian model potentials for molecular interactions}",
	Journal = "J. Chem. Phys.",
	Volume = "56",
	Number = "8",
	Pages = "4213–4216",
	collection = "molecular interactions",
	doi = "10.1063/1.1677837",
	localfile = "molecular interactions/1972 - Gaussian model potentials for molecular interactions.pdf",
	rating = "3",
	read = "2012-08-20",
	year = 1972
}

@Article{1972-Kollman-Allen,
	Author = "Peter A. Kollman and Leland C. Allen",
	Title = "{The theory of the hydrogen bond}",
	Journal = "Chem. Rev.",
	Volume = "72",
	Number = "3",
	Pages = "283–303",
	collection = "hydrogen bonding",
	doi = "10.1021/cr60277a004",
	localfile = "hydrogen bonding/1972 - The theory of the hydrogen bond.pdf",
	year = 1972
}

@Article{1972-Kollman-BR,
	Author = "Peter A. Kollman and Charles F. Bender and Stephen Rothenberg",
	Title = "{A theoretical prediction of the existence and properties of the lithium hydride dimer}",
	Journal = "J. Am. Chem. Soc.",
	Volume = "94",
	Pages = "8016–8020",
	abstract = "Accurate electronic structure calculations are used to predict the existence and properties of the lithium hydride dimer. The vibrational frequencies, quadrupole moment, and thermodynamic functions for the dimer have been computed; the dimer is computed to be bound by 44 kcal/mol relative to two monomers at 1000 K. An analysis of geometry, charge redistribution, and molecular orbital energy shifts in the linear and cyclic LiH dimer reveals interesting similarities to previous theoretical (H-bonded and Li-bonded complexes) and experimental (structural studies of alkali halide dimers) work. The possibility of detecting other alkali hydride dimers and polymers is discussed.",
	collection = "hydrogen bonding",
	doi = "10.1021/ja00778a014",
	localfile = "hydrogen bonding/1972 - A theoretical prediction of the existence and properties of the lithium hydride dimer.pdf",
	year = 1972
}

@Article{1972-Rijdt-Duijneveldt,
	Author = "{Jeanne G. C. M. van} {Duijneveldt-van de Rijdt} and {Frans B. van} {Duijneveldt}",
	Title = "{Double-exchange contributions to the first-order interaction energy between closed-shell molecules}",
	Journal = "Chem. Phys. Lett.",
	Volume = "17",
	Number = "3",
	Pages = "425–427",
	abstract = "Explicit formulas are presented for the doublcexchange first-order interaction energy of two closed-shell molecules Calculations on He2 show that the double-exchange terms contribute significantly for R < 3.5 au.",
	collection = "molecular interactions",
	doi = "10.1016/0009-2614(72)87114-8",
	localfile = "molecular interactions/1972 - Double-exchange contributions to the first-order interaction energy between closed-shell molecules.pdf",
	year = 1972
}

@Article{1973-Kier,
	Author = "Lemont B. Kier",
	Title = "{The prediction of molecular conformation as a biologically significant property}",
	Journal = "Pure Appl. Chem.",
	Volume = "35",
	Pages = "509–520",
	abstract = "The value of molecular orbital theory in the hands of the chemist or biologist lies, hopefully, in its ability to derive information concerning the properties of molecules of interest to him, without complete reliance on the performance of in experiment. This expectation is becoming more of a reality as a result of work using all-valence electron semi-empirical molecular orbital methods to study conformations of drug molecules. Some of the work in our laboratory is described with notations as to the general agreement with experiment. The frequent insight into the pharmacophore definition is a major contribution of these studies. Finally, the implication for explanations of drug mechanisms and new drug design is present in each topic discussed.",
	collection = "molecular interactions",
	doi = "10.1351/pac197335040509",
	localfile = "molecular interactions/1973 - The prediction of molecular conformation as a biologically singificant property.pdf",
	year = 1973
}

@Article{1973-Sharp-SS,
	Author = "P. A. Sharp and B. Sugden and J. Sambrook",
	Title = "{Detection of two restriction endonuclease activities in haemophilus-parainfluenzae using analytical agarose-ethidium bromide electrophoresis}",
	Journal = "Biochemistry",
	Volume = "12",
	Number = "16",
	Pages = "3055–3063",
	abstract = "A rapid assay for restriction enzymes has been developed using electrophoresis of DNA through 1.4 agarose gels in the presence of 0.5 pg/ml of ethidium bromide. The method eliminates lengthy staining and destaining procedures and resolves species of DNA which are less than 7 X 106 daltons. As little as 0.05 pg of DNA can easily be detected by direct examination of the gels in ultraviolet light. Using this technique, we have identified two different restricting activities in extracts of Haemophilus parainfluenzae. The two activities have different chromatographic properties on phosphocellulose and Bio-Gel A-OSm, and they attack SV40 DNA at different sites. One activity (Hpa 11) cleaves SV40 DNA at a single position situated 0.38 fractional genome length from the insertion point of SV40 sequences into the adenovirus SV40 hybrid Ad2++NDl. The other activity (Hpa I) cleaves SV40 DNA at three sites which appear to coincide with 3 of the 11 cleavage points attacked by a restriction system isolated from H. influenzae strain Rd.",
	cited = "1469 (2005-04-13)",
	collection = "enzymes",
	doi = "10.1021/bi00740a018",
	localfile = "enzymes/1973 - Detection of two restriction endonuclease activities in Haemophilus parainfluenzae using analytical agarose-ethidium bromide electrophoresis.pdf",
	year = 1973
}

@Article{1974-Kahn-HS,
	Author = "Luis R. Kahn and P. Jeffrey Hay and Isaiah Shavitt",
	Title = "{Theoretical study of curve crossing: ab initio calculations on the four lowest [sup 1] Sigma [sup + ] states of {LiF}}",
	Journal = "J. Chem. Phys.",
	Volume = "61",
	Number = "9",
	Pages = "3530–3546",
	collection = "molecular reactions",
	doi = "10.1063/1.1682533",
	localfile = "molecular reactions/1974 - Theoretical study of curve crossing: ab initio calculations on the four lowest states of LiF.pdf",
	shorttitle = "Theoretical study of curve crossing",
	year = 1974
}

@Aritcle{1974-Nagel,
    Author = "Thomas Nagel",
    Title = "{What is it like to be a bat?}",
    Journal = "The Philosophical Review",
    Volume = "83",
    Number = "4",
    Pages = "435-450",
    collection = "philosophy",
    doi = "10.2307/2183914",
    localfile = "philosophy/1973 - What is it like to be bat?.pdf",
    year = 1974
}

@Article{1974-Politzer-Parr,
	Author = "Peter Politzer and Robert G. Parr",
	Title = "{Some new energy formulas for atoms and molecules}",
	Journal = "J. Chem. Phys.",
	Volume = "61",
	Number = "10",
	Pages = "4258–4262",
	collection = "quantum chemistry",
	doi = "10.1063/1.1681726",
	localfile = "quantum chemistry/1974 - Some new energy formulas for atoms and molecules.pdf",
	year = 1974
}

@Article{1974-Shlesinger,
	Author = "Michael F. Shlesinger",
	Title = "{Asymptotic solutions of continuous-time random walks}",
	Journal = "J. Stat. Phys.",
	Volume = "10",
	Number = "5",
	Pages = "421–435",
	cited = "248 (2013-04-29)",
	collection = "statistics",
	doi = "10.1007/BF01008803",
	localfile = "statistics/1974 - Asymptotic solutions of continuous-time random walks.pdf",
	year = 1974
}

@Article{1975-Bresloff-Crothers,
	Author = "Jeffrey L. Bressloff and Donald M. Crothers",
	Title = "{DNA-ethidium reaction kinetics: demonstration of direct ligand transfer between DNA binding sites}",
	Journal = "J. Mol. Biol.",
	Volume = "95",
	Pages = "103–123",
	collection = "nucleic acid intercalation",
	doi = "10.1016/0022-2836(75)90339-3",
	localfile = "nucleic acid intercalation/1975 - DNA-ethidium reaction kinetics: demonstation of direct ligand transfer between DNA binding sites.pdf",
	year = 1975
}

@Article{1975-Cain-AD,
	Author = "Bruce F. Cain and Graham J. Atwell and William A. Denny",
	Title = "{Potential antitumor agents. 16. {4'-(Acridin-9-ylamino)methanesulfonanilides}}",
	Journal = "J. Med. Chem.",
	Volume = "18",
	Number = "11",
	Pages = "1110–1117",
	collection = "nucleic acid drugs",
	doi = "10.1021/jm00245a013",
	localfile = "nucleic acid drugs/1975 - Potential antitumor agents. 16. 4'-(acridin-9-ylamino)methanesulfonanilides.pdf",
	year = 1975
}

@Article{1975-Helfand,
	Author = "Eugene Helfand",
	Title = "{Block copolymer theory. III. Statistical mechanics of the microdomain structure}",
	Journal = "Macromolecules",
	Volume = "8",
	Number = "4",
	Pages = "552–556",
	abstract = "A theory of the microdomain structure in systems of block copolymers is presented. The free energy and concentration distribution are calculated using modified diffueion equations which describe the statistics of the macromolecular conformations. Numerical results, presented for a special type of copolymer, are in fairly close agreement with comparable experiments on domain size. Qualitative conclusions about the factors which govern microdomain structure can be drawn.",
	collection = "block copolymers",
	doi = "10.1021/ma60046a032",
	keywords = "block copolymers; microdomains",
	localfile = "block copolymers/1975 - Block copolymer theory. III. Statistical mechanics of the microdomain structure.pdf",
	year = 1975
}

@Article{1975-Helfand-1,
	Author = "Eugene Helfand",
	Title = "{Theory of inhomogeneous polymers: fundamentals of the Gaussian random-walk model}",
	Journal = "J. Chem. Phys.",
	Volume = "62",
	Number = "3",
	Pages = "999–1005",
	abstract = "In earlier work a theory of inhomogeneous polymers was developed from a mean field theory point of view. Applications were made to polymer-polymer interfaces and to the microdomain structure of block copolymers. Here a connection is made between the intuitive mean field arguments for these problems and more fundamental statistical mechanics. Functional integral techniques are employed extensively.",
	collection = "polymers",
	doi = "10.1063/1.430517",
	localfile = "polymers/1975 - Theory of inhomogeneous polymers: fundamental of the Gaussian random-walk model.pdf",
	year = 1975
}

@Article{1975-Kier-Holtje,
	Author = "Lemont B. Kier and Hand-Dieter Höltje",
	Title = "{A stochastic model of the remote recognition of preferred conformation in a drug-receptor interaction}",
	Journal = "J. Theor. Biol.",
	Volume = "49",
	Pages = "401–416",
	abstract = "The energies associated with the interaction and perturbation of model systems simulating drug and receptor have been predicted. The hypothesis of remote recognition of preferred conformation has been tested and found to be valid in these model systems.",
	collection = "molecular interactions",
	doi = "10.1016/0022-5193(75)90181-2",
	localfile = "molecular interactions/1975 - A stochastic model of the remote recognition of preferred conformation in a drug-receptor interaction.pdf",
	year = 1975
}

@Article{1975-Krugh-Reinhardt,
	Author = "Thomas R. Krugh and Christian G. Reinhardt",
	Title = "{Evidence for sequence preferences in intercalative binding of ethidium-bromide to dinucleoside monophosphates}",
	Journal = "J. Mol. Biol.",
	Volume = "97",
	Number = "2",
	Pages = "133–162",
	cited = "184 (2005-04-13)",
	collection = "nucleic acid intercalation",
	doi = "10.1016/S0022-2836(75)80031-3",
	localfile = "nucleic acid intercalation/1975 - Evidence for sequence preferences in the intercalative binding of ethidium bromide to dinucleoside monophosphates.pdf",
	year = 1975
}

@Article{1976-Ebner-SS,
	Author = "C. Ebner and W. F. Saam and D. Stroud",
	Title = "{Density-functional theory of simple classical fluids. I. Surfaces}",
	Journal = "Phys. Rev. A",
	Volume = "14",
	Number = "6",
	Pages = "2264–2273",
	collection = "statistical mechanics",
	doi = "10.1103/PhysRevA.14.2264",
	localfile = "statistical mechanics/1976 - Density-functional theory of simple classical fluids. I. Surfaces.pdf",
	year = 1976
}

@Article{1976-Hall-Kier,
	Author = "Lowell H. Hall and Lemont B. Kier",
	Title = "{A model for drug-receptor remote recognition applied to certain hydrogen bonding systems}",
	Journal = "J. Theor. Biol.",
	Volume = "58",
	Pages = "177–195",
	abstract = "The energies associated with the interaction and conformational change of model compounds simulating drug and receptor features have been predicted using CNDO/2 calculations on a united molecule. In this second study of the hypothesis of remote recognition of preferred conformation we have examined systems involved in hydrogen bonding. We have found that a system containing interacting electron lone pairs behaves at variance with our hypothesis. Other systems in this study support the hypothesis.",
	collection = "molecular interactions",
	doi = "10.1016/0022-5193(76)90146-6",
	localfile = "molecular interactions/1976 - A model for drug-receptor remote recognition applied to certain hydrogen bonding systems.pdf",
	year = 1976
}

@Article{1976-Helfand-Wasserman,
	Author = "Eugene Helfand and Z. R. Wasserman",
	Title = "{Block copolymer theory. 4. Narrow interphase approximation}",
	Journal = "Macromolecules",
	Volume = "9",
	Number = "6",
	Pages = "879–888",
	abstract = "A theory of microdomain structure in block copolymers, developed earlier, is simplified by approximations appropriate to the case where the interphase width is narrow compared to the domain size. In this case one identifies contributions to the free energy from: interfacial tension; localization of block joints in the interface; and entropy loss arising from preferential selection of conformations which keep the density uniform. The free energy for lamellar microphases is written as an algebraic function of domain size and minimized to obtain predictions of domain periodicity distance. These are compared with experiments.",
	collection = "polymers",
	doi = "10.1021/ma60054a001",
	keywords = "block copolymers",
	localfile = "polymers/1976 - Block copolymer theory. 4. Narrow interphase approximation.pdf",
	year = 1976
}

@Article{1976-Jeziorski-BP,
	Author = "Bogumił Jeziorski and Marek Bulski and Lucjan Piela",
	Title = "{First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules}",
	Journal = "Int. J. Quant. Chem.",
	Volume = "10",
	Pages = "281–297",
	abstract = "Assuming a determinantal form for the wave-functions of free molecules, explicit formula for the first-order interaction energy of many closed-shell molecules has been derived. Provided that the determinants describing the free molecules are constructed from the Hartree-Fock orbitals, the two-, three-, and four-body effects predicted by the first-order perturbation theory are closely related to those which one obtains in the framework of the Lowdin LCAO Mo-type approach. The results are illustrated by numerical calculations for the system of three ground-state helium atoms.",
	collection = "molecular interactions",
	doi = "10.1002/qua.560100208",
	localfile = "molecular interactions/1976 - First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules.pdf",
	year = 1976
}

@Article{1976-Kitaura-Morokuma,
	Author = "Kazuo Kitaura and Keiji Morokuma",
	Title = "{A new energy decomposition scheme for molecular interactions within the {H}artree-{F}ock approximation}",
	Journal = "Int. J. Quant. Chem.",
	Volume = "10",
	Number = "2",
	Pages = "325–340",
	cited = "702 (2005-05-22)",
	collection = "molecular interactions",
	doi = "10.1002/qua.560100211",
	keywords = "interaction energy",
	localfile = "molecular interactions/1976 - A new energy decomposition scheme for molecular interactiosn within the Hartree-Fock approximation.pdf",
	year = 1976
}

@Article{1977-Dyke-MM,
	Author = "Thomas R. Dyke and Kenneth M. Mack and J. S. Muenter",
	Title = "{The structure of water dimer from molecular beam electric resonance spectroscopy}",
	Journal = "J. Chem. Phys.",
	Volume = "66",
	Number = "2",
	Pages = "498 – 510",
	collection = "hydrogen bonding",
	doi = "10.1063/1.433969",
	localfile = "hydrogen bonding/1977 - The structure of water dimer from molecular beam electric resonance spectroscopy.pdf",
	systems = "water dimer",
	year = 1977
}

@Article{1977-Hirshfeld,
	Author = "F.L. Hirshfeld",
	Title = "{Bonded-atom fragments for describing molecular charge densities}",
	Journal = "Theor. Chim. Acta",
	Volume = "44",
	Pages = "129–138",
	abstract = "For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities - bonded minus free atoms - defines net atomic charges and mull:ipole moments which concisely summarize the molecular charge reorganization. ]?hey permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.",
	collection = "molecular fragmentation",
	doi = "10.1007/BF00549096",
	localfile = "molecular fragmentation/1977 - Bonded-atom fragments for describing molecular charge densities.pdf",
	year = 1977
}

@Article{1977-Mezei-Campbell,
	Author = "Mihaly Mezei and Edwin S. Campbell",
	Title = "{Efficient multipole expansion: choice of order and density partitioning techniques}",
	Journal = "Theor. Chim. Acta",
	Volume = "43",
	Pages = "227–237",
	collection = "molecular electrostatics",
	doi = "10.1007/BF00551548",
	keywords = "multipole moments",
	localfile = {molecular electrostatics/1977 - Efficient multipole expansion: choice of order and density partitioning techniques.ps},
	year = 1977
}

@Article{1977-Ziegler-Rauk,
	Author = "Tom Ziegler and Arvi Rauk",
	Title = "{On the calculation of bonding energies by the Hartree Fock Slater method}",
	Journal = "Theor. Chem. Acc.",
	Volume = "46",
	Number = "1",
	Pages = "1–10",
	abstract = "A transition state method has been proposed for the calculation of bonding energies and bond distances within the Hartree Fock Slater Method. Calculations on a number of diatomic molecules and a few transition metal complexes show better agreement with experiment than corresponding Hartree Fock results. The proposed transition state method gives a direct connection between bond orders and bonding energies.",
	collection = "molecular interactions",
	doi = "10.1007/BF00551648",
	localfile = "molecular interactions/1977 - On the calculation of bonding energies by the Hartree Fock slater method.pdf",
	year = 1977
}

@Article{1978-Berman-NS,
	Author = "Helen M. Berman and Stephen Neidle and R. King Stodola",
	Title = "{Drug-nucleic acid interactions: conformational flexibility at the intercalation site}",
	Journal = "Proc. Natl. Acad. Sci.",
	Volume = "75",
	Number = "2",
	Pages = "828–832",
	abstract = "The conformational features of the intercalation site in polynucleotides were examined. We found that, for all the crystal structures of drug-dinucleoside complexes studied thus far, two torsion angles differ from those found in A RNA (O and X) and that alternate sugar puckering is not a prerequisite for intercalation. This intercalation geometry, which is the basis of helix axis displacement in a polymer, would necessitate conformational changes in the adjacent nucleotides. The base-turn angle is less sensitive to the conformation of the backbone than it is to small alterations in the base-pairing geometry. We postulate that this angle is dependent on the nature of the intercalating drug.",
	collection = "nucleic acid intercalation",
	doi = "10.1073/pnas.75.2.828",
	localfile = "nucleic acid intercalation/1978 - Drug-nucleic acid interactions: conformational flexibility at the intercalation site.pdf",
	shorttitle = "Drug-nucleic acid interactions",
	year = 1978
}

@Article{1978-Helfand-Wasserman,
	Author = "Eugene Helfand and Z. R. Wasserman",
	Title = "{Block copolymer theory. 5. Spherical domains}",
	Journal = "Macromolecules",
	Volume = "11",
	Number = "5",
	Pages = "960–966",
	abstract = "A theory is developed to predict the free energy and domain size of block copolymer systems which develop a spherical microdomain structure. The final equations are put into algebraic form and a Fortran program for their solution presented. Comparison is made with experiments.",
	collection = "block copolymers",
	doi = "10.1021/ma60065a023",
	keywords = "block copolymers; microdomains",
	localfile = "block copolymers/1978 - Block copolymer theory. 5. Spherical domains.pdf",
	year = 1978
}

@Article{1979-Bader-AD,
	Author = "Richard F. W. Bader and S.G. Anderson and A. J. Duke",
	Title = "{Quantum topology of molecular charge distributions. 1}",
	Journal = "J. Am. Chem. Soc.",
	Volume = "101",
	Number = "6",
	Pages = "1389–1395",
	abstract = "The primary concepts of descriptive chemistry, of an atom in a molecule with its own set of properties, and of a chemical bond, yield to precise definitions in terms of quantum mechanics and the observed topological properties of the charge distribution. T h e notion of a molecule as a collection of bonded atoms with a definite structure and shape is one which has meaning in real, Euclidean space. I t should therefore be a consequence of a property of the system which is itself manifest in real space. It is shown that a particular topological property of the charge density, p ( r ) , defines the boundaries between pairs of bonded atoms (it defines an atom) and the network of bonds which link them (it defines structure). T h e definition of the boundary is universal and it defines the boundary of the molecule, as well as of the atoms within it (it defines molecular shape). These definitions apply to both stationary and dynamic systems. Thus the notions of the making and breaking of chemical bonds are also precisely defined. T h e boundary defined in the usual formulations of quantum mechanics is the one a t infinity where the boundary condition on the variation of is satisfied. These approaches are necessarily restricted in their applications to a total, isolated system. One may obtain a formulation of quantum mechanics which does define the physical subspaces of a system and yields a prediction and description of their average properties. The boundaries of these subspaces are found to be identical with the physical boundaries defined by the topological properties of p(r). The observational and theoretical basis for these definitions is presented and illustrated for the diborane molecule. This paper serves as an introduction to a theory of bonding and molecular structure which is entirely determined by the observed properties of the charge density.",
	collection = "molecular structure",
	doi = "10.1021/ja00500a006",
	localfile = "molecular structure/1979 - Quantum topology of molecular charge distributions. 1.pdf",
	year = 1979
}

@Article{1979-Bader-NT,
	Author = "Richard F. W. Bader and T. Tung {Nguyen-Dang} and Yoram Tal",
	Title = "{Quantum topology of molecular charge distributions. {II.} Molecular structure and its change}",
	Journal = "J. Chem. Phys.",
	Volume = "70",
	Number = "9",
	Pages = "4316–4329",
	abstract = "This paper illustrates how the concepts of atoms and bonds may be given definite expression in terms of the topological properties of the charge density, $\rho(r)$, and how, as a consequence of these identifications, one is led to a definition of structure and to a phenomenological analysis of structural stability. This approach finds its natural expression in Rene Thom's general analysis of structural stability as it applies to a system whose behavior is describable in terms of the gradient of some scalar field. Chemical observations are made in real space, and thus chemical behavior is determined by the morphology of a system's charge distribution and its evolution with time. The analysis of the topological properties in $\rho(r)$ via the associated gradient vector field reduced to the identification of the critical points in $\rho(r)$. Two types of critical points assume special roles in the analysis. A (3,-3) critical point, a maximum in the density, is an attractor and is identified with the position of a nucleus in the molecular system under study. The basin of the attractor defines the atom associated with the corresponding nucleus. A (3,-1) critical point defines the interatomic surface separating two neighboring atoms, and the bond path linking their nuclei, the line along which the charge density is maximum with respect to lateral displacements. hence, neighboring atoms are defined to be bonded to one another and the network of bond pahts, for a given nuclear configuration, determines its molecualr graph. Structure is defined as that set of molecular graphs which contain the same number of bond paths, linking the same nuclei. Thus a change in structure necessitates a change in the number and/or arrangement of bond paths. The making and/or breaking of chemical bonds associated with such a change is topologically a discontinuous process, and the associated change in structure is therefore, abrupt: a continuous change in the nuclear coordinates, the parameters which control the behavior of the system, can lead to a discontinuous change in molecules's behavior. A point in control space defining the nuclear configuration for which such discontinuous behavior is observed, is called a catastrphe point. The set of catastrophe points this partitions nuclear configuration space into regions of different structure. The breaking or making of bonds is a catastrophe of the bifurcation type, resulting form the formation of a singularity in $\rho(r)$, whereas the switching of a bond from one nucleus to another is a catastrophe of the conflict type. It is shown that the analytical description of the formation of a three-membered ring structure from all possible neighboring structures is provided by the unfolding of a particular type of catastrophe, the elliptic umbilic.",
	collection = "molecular structure",
	doi = "10.1063/1.438006",
	localfile = "molecular structure/1979 - Quantum topology of molecular charge distributions. II. Molecular structure and its change.pdf",
	year = 1979
}

@Article{1979-Otsu,
	Author = "Nobuyuki Otsu",
	Title = "{A threshold selection method from gray-level histograms}",
	Journal = "IEEE Trans. Sys., Man., Cyber.",
	Volume = "9",
	Number = "1",
	Pages = "62–66",
	collection = "informatics",
	doi = "10.1109/TSMC.1979.4310076",
	keywords = "image analysis",
	localfile = "informatics/1979 - A threshold selection method from gray-level histograms.pdf",
	year = 1979
}

@Article{1979-Stolarczyk-Piela,
	Author = "Leszek Z. Stolarczyk and Lucjan Piela",
	Title = "{Invariance properties of the multipole expansion with respect to the choice of the coordinates system}",
	Journal = "Int. J. Quant. Chem.",
	Volume = "15",
	Pages = "701–711",
	collection = "molecular electrostatics",
	doi = "10.1002/qua.560150613",
	keywords = "multipole expansion",
	localfile = "molecular electrostatics/1979 - Invariance properties of the multipole expansion with respect to the choice of the coordinates system.pdf",
	year = 1979
}

@Article{1980-Bader,
	Author = "Richard F. W. Bader",
	Title = "{Quantum topology of molecular charge distributions. {III.} The mechanics of an atom in a molecule}",
	Journal = "J. Chem. Phys.",
	Volume = "73",
	Number = "6",
	Pages = "2871–2883",
	abstract = "The variation of the atomic action integral yields Shrodinger's equation-of-motion and a an atomic statement of the variational principle. The atom and its average properties are defined by the variational principle together with the requirement that they satisfy the Heisenberg equation-of-motion.",
	collection = "molecular structure",
	doi = "10.1063/1.440457",
	localfile = "molecular structure/1980 - Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule.pdf",
	year = 1980
}

@Article{1980-Carbo-LA,
	Author = "R. Carbo and L. Leyda and M. Arnau",
	Title = "{How similar is a molecule to another? An electron density measure of similarity between two molecular structures}",
	Journal = "Int. J. Quant. Chem.",
	Volume = "17",
	Pages = "1185–1189",
	abstract = "A matching measure between two molecular structures based on density functions is described. Some examples related with an alarm pheromone activity are given; the results encourage the possible use of similarity density concepts in molecular engineering.",
	collection = "molecular structure",
	doi = "10.1002/qua.560170612",
	localfile = "molecular structure/1980 - How similar is a molecule to another.pdf",
	year = 1980
}

@Article{1980-Chen-Schaefer,
	Author = "Maynard M. L. Chen and {Henry F. III} Schaefer",
	Title = "{Potential energy surface for the {Li+HF} –{\textgreater} {LiF+H} reaction}",
	Journal = "J. Chem. Phys.",
	Volume = "72",
	Number = "8",
	Pages = "4376–4393",
	collection = "molecular reactions",
	doi = "10.1063/1.439728",
	localfile = "molecular reactions/1980 - Potential energy surface for the Li+HF->LiF+H reaction.pdf",
	year = 1980
}

@Article{1980-Delhalle-PBA,
	Author = "Joseph Delhalle and Lucjan Piela and Jean-Luc Bredas and Jean-Marie Andre",
	Title = "{Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers}",
	Journal = "Phys. Rev. B",
	Volume = "22",
	Number = "12",
	Pages = "6254–6267",
	collection = "molecular electrostatics",
	doi = "10.1103/PhysRevB.22.6254",
	keywords = "multipole expansion",
	localfile = "molecular electrostatics/1980 - Multipole expansion in tight-binding Hartree-Fock calcualtions for infinite model polymers.pdf",
	year = 1980
}

@Article{1980-Dyer,
	Author = "Charles R. Dyer",
	Title = "{Computing the Euler Number of an image from its quadtree}",
	Journal = "Comput. Graphics Image Process.",
	Volume = "13",
	Number = "3",
	Pages = "270–276",
	abstract = "An algorithm is presented which computes the Euler number, i.e., the number of components minus the number of holes, of a binary image represented by a quadtree. The local property-counting techniques used with an array representation are generalized to counting local node configurations in a quadtree. The average running time of the algorithm is proportional to the product of the number of the leaf nodes in the quadtree.",
	collection = "informatics",
	doi = "10.1016/0146-664X(80)90050-7",
	keywords = "image analysis; Euler number; algorithms",
	localfile = "informatics/1980 - Computing the Euler number of an image from its quadtree.pdf",
	rating = "2",
	read = "2012-11-10",
	year = 1980
}

@Article{1980-Hamming,
	Author = "Richard W. Hamming",
	Title = "{The unreasonable effectiveness of mathematics}",
	Journal = "The American Mathematical Monthly",
	Volume = "87",
	Number = "2",
	Pages = "81–90",
	collection = "philosophy",
	doi = "10.2307/2321982",
	localfile = "philosophy/1980 - The unreasonable effectiveness of mathematics.pdf",
	year = 1980
}

@Article{1980-Helfand-Wasserman,
	Author = "Eugene Helfand and Z. R. Wasserman",
	Title = "{Block copolymer theory. 6. Cylindrical domains}",
	Journal = "Macromolecules",
	Volume = "13",
	Number = "4",
	Pages = "994–998",
	abstract = "Formulas are presented for the free energy of diblock and triblock copolymer systems which develop cylindrical microdomain structure. These algebraic equations are used to determine the domain sizes and periodicity distances in such systems. Comparisons with experiments are presented.",
	collection = "block copolymers",
	doi = "10.1021/ma60076a045",
	keywords = "block copolymers; microdomains",
	localfile = "block copolymers/1980 - Block copolymer theory. 6. Cylindrical domains.pdf",
	year = 1980
}

@Article{1980-Leibler,
	Author = "Ludwik Leibler",
	Title = "{Theory of microphase separation in block copolymers}",
	Journal = "Macromolecules",
	Volume = "13",
	Pages = "1602–1617",
	abstract = "A microscopic statistical theory of phase equilibria in noncrystalline block copolymer of type A-B is developed. In particular, the onset of an ordered mesophase from a homogeneous melt is studied and a criterion of the microphase separatin is found. The only relevant paarameters of hte theory turn out to be the product χN (χ is the Flory parameter characterizing A-B interactions; N is the polymerization index) and f, the fraction of monomers A in a chain. It is shown that under certain critical conditions a specific unstable mode appears in the homogeneous copolymer melt; this announces the microphase separation transition (MST). After the MST a mesophase with the periodicity equal to the wavelength of the unstable mode and with the symmetry of a body-centered-cubic (BCC) lattive should appear. For a large range of compositions a bcc mesophase is expected to be a metastable phase. Only two other ordered phases, a hexagonal mesophase and a lamellar mesophase, may be stable near the MST. The regions of stability are calculated and the phase diagram of the system is provided. First-order transition are predicted between different ordered phases. A new method of measuring the parameter χ, crucial for verification of the theory, is proposed.",
	collection = "block copolymers",
	doi = "10.1021/ma60078a047",
	localfile = "block copolymers/1980 - Theory of microphase separation in block copolymers.pdf",
	year = 1980
}

@Article{1980-Stevens,
	Author = "Walter J. Stevens",
	Title = "{Molecular anions: The ground and excited states of {LiF}}",
	Journal = "J. Chem. Phys.",
	Volume = "72",
	Number = "3",
	Pages = "1536–1542",
	collection = "molecular reactions",
	doi = "10.1063/1.439380",
	localfile = "molecular reactions/1980 - Molecular anions: the ground and excited states of LiF.pdf",
	shorttitle = "Molecular anions",
	year = 1980
}

@Article{1981-Conover-Iman,
	Author = "W. J. Conover and Ronald L. Iman",
	Title = "{Rank transformations as a bridge between parametric and nonparametric statistics}",
	Journal = "The American Statistician",
	Volume = "35",
	Number = "3",
	Pages = "124–133",
	abstract = "Many of the more useful and powerful nonparametric procedures may be presented in a unified manner by treating them as rank transformation procedures. Rank transformation procedures are ones in which the usual parametric procedure is applied to the ranks of the data instead of to the data themselves. This technique should be viewed as a useful tool for developing nonparametric procedures to solve new problems.",
	collection = "statistics",
	localfile = "statistics/1981 - Rank transformations as a bridge between parametric and nonparametric statistics.pdf.pdf",
	year = 1981
}

@Article{1981-Graessley-Edwards,
	Author = "W. W. Graessley and S. F. Edwards",
	Title = "{Entanglement interactions in polymers and the chain contour concentration}",
	Journal = "Polymer",
	Volume = "22",
	Number = "10",
	Pages = "1329–1334",
	Note = "Besides the theory, contains a good comparison to experimental data.",
	collection = "polymers",
	doi = "10.1016/0032-3861(81)90231-7",
	localfile = "polymers/1981 - Entanglement interactions in polymer and the chain contour concentration.pdf",
	read = "2012-02-10",
	year = 1981
}

@Article{1981-Hazi,
	Author = "A. U. Hazi",
	Title = "{[sup 2] Sigma [sup + ] and [sup 2] Pi states of {LiF[sup} - ]}",
	Journal = "J. Chem. Phys.",
	Volume = "75",
	Number = "9",
	Pages = "4586–4591",
	collection = "molecular reactions",
	doi = "10.1063/1.442572",
	localfile = {},
	year = 1981
}

@Article{1981-Hong-Noolandi,
	Author = "K. M. Hong and J. Noolandi",
	Title = "{Theory of inhomogeneous multicomponent polymer systems}",
	Journal = "Macromolecules",
	Volume = "14",
	Pages = "727–736",
	abstract = "A new theory of inhomogeneous multicomponent systems is developed, starting from the functional integral representation of the partition function. The theory can be used to determine the interfacial properties and microdomain structures of a combination of homopolymers, block copolymers,monomers, and solvents. For the case of no polymers present, our theory reduces to that of Cahn and Hilliard for small molecules. In our approach, the general free energy functional is optimized by the saddle-functionmethod, subject to constraints of no volume change with mixing and constancy of the individual particle numbers, to obtain new equations for the mean fields acting on the polymers. We are thus able to restrict density fluctuations in the system, without introducing an “ad hoc” term involving a vanishing compressibility into the free energy. In addition, by using the gradient expansion for the interaction energy, we demonstrate explicitly the absence of all “kinetic” terms involving the (inverse) degree of polymerization from the mean-field equations, when we choose to introduce the local, homogeneous Flory-Huggins free energy for reference. The mathematical formalism is worked out in detail for the multicomponent homopolymer-solvent system, and it is shown how to extend the theory to include block copolymers. Finally, in order to give a definite example, the variation of the interfacial properties with molecular weight and interaction parameter is worked out numerically for the simplest case of a homopolymer-solventsystem. The numerical method is discussed in detail. Applications to more complicated systems will be given in the future.",
	collection = "polymers",
	doi = "10.1021/ma50004a051",
	localfile = "polymers/1981 - Theory of inhomogeneous multicomponent polymer systems.pdf",
	year = 1981
}

@Article{1981-Stone,
	Author = "Anthony J. Stone",
	Title = "{Distributed multipole analysis, or how to describe a molecular charge distribution}",
	Journal = "Chem. Phys. Lett.",
	Volume = "83",
	Number = "2",
	Pages = "233–239",
	abstract = "A method of analysing molecular wavefunctions is described. It can be regarded as an extension of MuIliken population analyns, and can be used both to give a qualitative or quantitative p~ctunzof the moIecol;u charge distriiution, and in the accurate evaluation of molecular multipole moments of arbitrary order with negligible computational effort.",
	collection = "molecular electrostatics",
	doi = "10.1016/0009-2614(81)85452-8",
	keywords = "multipole moments; electronic structure",
	localfile = "molecular electrostatics/1981 - Distributed multipole analysis, or how to describe a molecular charge distribution.pdf",
	year = 1981
}

@Article{1981-Waring,
	Author = "Michael J. Waring",
	Title = "{{DNA} Modification and Cancer}",
	Journal = "Ann. Rev. Biochem.",
	Volume = "50",
	Number = "1",
	Pages = "159–192",
	abstract = "The cancer problem is full of paradoxes. One of them concerns the strangely reciprocal behavior of the drugs used for its treatment. All too often, given the appropriate circumstances these drugs are themselves dapable of producing cancer, and there is justified disquiet that those circumstances may include the conditions under which antitumor drugs are routinely employed in the clinic. The interest of the biochemist is aroused by the finding that these drugs are, more often than not, inhibitors of nucleic acid synthesis. Indeed, most of them actually interact physically with DNA so as to distort its structure and function.",
	collection = "nucleic acid drugs",
	doi = "10.1146/annurev.bi.50.070181.001111",
	keywords = "nucleic acids; cancer; nucleic acid mutations",
	localfile = "nucleic acid drugs/1981 - DNA modification and cancer.pdf",
	year = 1981
}

@Article{1981-Werner-Meyer,
	Author = "{Hans-Joachim} Werner and Wilfried Meyer",
	Title = "{{MCSCF} study of the avoided curve crossing of the two lowest [sup 1] Sigma [sup + ] states of {LiF}}",
	Journal = "J. Chem. Phys.",
	Volume = "74",
	Number = "10",
	Pages = "5802–5807",
	collection = "molecular reactions",
	doi = "10.1063/1.440893",
	localfile = "molecular reactions/1981 - MCSCF study of the avoided curve crossing of the two lowest states of LiF.pdf",
	year = 1981
}

@Article{1981-Wilson-BWW,
	Author = "William R. Wilson and Bruce C. Baguley and Laurence P. G. Wakelin and Michael J. Waring",
	Title = "{Interaction of the Antitumor Drug {4'-(9-Acridinylamino)methanesulfon-m-anisidide} and Related Acridines with Nucleic Acids}",
	Journal = "Mol. Pharmacol.",
	Volume = "20",
	Number = "2",
	Pages = "404–414",
	abstract = "The acridine antitumor drug 4'-(9-acridinylamino)methanesulfon–anisidide {(m-AMSA),} which is currently in Phase {II} clinical trial, is known to be an inhibitor of nucleic acid synthesis. The intercalative binding of this drug to native calf thymus {DNA} has been studied using equilibrium dialysis, spectrophotometry, and competition with ethidium. All three techniques indicate an intrinsic association constant of approximately 1.5 x 10 M at an ionic strength of 0.01. The binding isotherm is adequately described by a neighboring-site exclusion model, and indicates a site size of approximately two base pairs. At elevated ionic strength the association constant is depressed by a factor which corresponds closely to that predicted for a monocationic ligand. Studies with a variety of synthetic polynucleotides indicate that association constants for binding sites of different sequence vary over a 10-fold range. {-AMSA} binds to heat-denatured calf thymus {DNA} or ribosomal {RNA} with association constants, respectively, 5- and 25-fold lower than that for native {DNA.} Comparable measurements have been made with related acridinylaminomethanesulfonanilide {(AMSA)} drugs and simple aminoacridines; they reveal that the presence of an unsubstituted methanesulfonanilide ring does not noticeably interfere with binding to native {DNA.} However, addition of a methoxy substituent at the 3' position of this ring, as in {-AMSA,} may sterically hinder intercalation of the acridine nucleus of the drug. The antitumor activity of the series of ligands studied could not be correlated in any straightforward fashion with nucleic acid binding parameters, although the conspicuous ability of {AMSA} drugs to discriminate sensitively between native {DNA} and {RNA} may result in efficient binding to {DNA} .",
	collection = "nucleic acid drugs",
	keywords = "intercalation; cancer; nucleic acid intercalation",
	localfile = "nucleic acid drugs/1981 - Interaction of the antitumor drug 4'-(9-acridinylamino)methanesulfon-m-anisidide and related acridines with nulceic acids.pdf",
	url = "http://molpharm.aspetjournals.org/content/20/2/404.abstract",
	year = 1981
}

@Article{1982-Almlof-FK,
	Author = "Jan Almlöf and Knut Faegri and Knut Korsell",
	Title = "{Principles for a direct SCF approach to LCAO-MO ab initio calculations}",
	Journal = "J. Comp. Chem.",
	Volume = "3",
	Number = "3",
	Pages = "385–599",
	collection = "cheminormatics",
	doi = "10.1002/jcc.540030314",
	localfile = "cheminformatics/1982 - Principles for a direct SCF approach to LCAO-MO ab initio calculations.pdf",
	year = 1982
}

@Article{1982-Cipriani-Silvi,
	Author = "Joseph Cipriani and Bernard Silvi",
	Title = "{Cartesian expressions for electric multipole moment operators}",
	Journal = "Mol. Phys.",
	Volume = "45",
	Number = "2",
	Pages = "259–272",
	abstract = "General cartesian expressions for multipole moment operators have been derived. For linear molecular a relationship between tensor components is given for any multipole order. As an illustration these expressions have been applied to the calculation of the first ten moments of the first row hydrides. For higher moments our results indicate that the nuclear contributions are predominant.",
	collection = "molecular electrostatics",
	doi = "10.1080/00268978200100211",
	localfile = "molecular electrostatics/1982 - Cartesian expressions for electric multipole moment operators.pdf",
	year = 1982
}

@Article{1982-Etchebest-LP,
	Author = "Catherine Etchebest and Richard Lavery and Albert Pullman",
	Title = "{The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids}",
	Journal = "Theor. Chim. Acta",
	Volume = "62",
	Pages = "17–28",
	collection = "molecular electrostatics",
	doi = "10.1007/BF00551050",
	keywords = "multipole expansion",
	localfile = "molecular electrostatics/1982 - The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: accuracy and applicability for macromolecular computations.pdf",
	year = 1982
}

@Article{1982-Sokalski,
	Author = "W. Andrzej Sokalski",
	Title = "{Improved procedure for analysis of electron density redistribution in molecular complexes}",
	Journal = "J. Chem. Phys.",
	Volume = "77",
	Number = "9",
	Pages = "4529–4541",
	collection = "molecular interactions",
	doi = "10.1063/1.444402",
	localfile = "molecular interactions/1982 - Improved procedure for analysis of electron density redistribution in molecular complexes.pdf",
	year = 1982
}

@Article{1982-Stone-Hayes,
	Author = "Anthony J. Stone and Ian C. Hayes",
	Title = "{Intermolecular perturbation theory for Van der Waals molecules}",
	Journal = "Faraday Discuss.",
	Volume = "73",
	Pages = "19–31",
	abstract = "We report an application to some Van der Waals systems of a perturbation analysis of the energy of interaction between the component molecules. The method used differs from the procedure reported previously, in that an expansion in powers of overlap is not required and errors from basis set superposition are corrected. The total interaction energy is obtained as a sum of terms, which can be identified as electrostatic, exchange, repulsion, charge transfer, efc. The individual terms are now less dependent on basis set than before (except that an improvement in basis set is reflected in a larger polarisation energy) and the totzl energies agree satisfactorily with supermolecule calculations in which the counterpoise method is used to correct for superposition error.",
	collection = "molecular interactions",
	localfile = "molecular interactions/1982 - Intermolecular perturbation theory for van der Waals molecules.pdf",
	year = 1982
}

@Article{1983-Buckingham-Fowler,
	Author = "A. David Buckingham and P. W. Fowler",
	Title = "{Do electrostatic interactions predict structures of van der Waals molecules?}",
	Journal = "J. Chem. Phys.",
	Volume = "79",
	Number = "12",
	Pages = "6426–6428",
	collection = "molecular electrostatics",
	doi = "10.1063/1.445721",
	localfile = "molecular electrostatics/1983 - Do electrostatic interactions predict structures of van der Waals molecules.pdf",
	year = 1983
}

@Article{1983-Connolly,
	Author = "M.L. Connolly",
	Title = "{Analytical molecular surface calculations. }",
	Journal = "J. Appl. Crystall.",
	Volume = "16",
	Number = "5",
	Pages = "548–558",
	collection = "molecular structure",
	doi = "10.1107/S0021889883010985",
	localfile = "molecular structure/1983 - Analytical molecular surface calculation.pdf",
	year = 1983
}

@Article{1983-Connolly-1,
	Author = "M.L. Connolly",
	Title = "{Solvent-accessible surfaces of proteins and nucleic acids}",
	Journal = "Science",
	Volume = "221",
	Pages = "709–713",
	collection = "molecular structure",
	doi = "10.1126/science.6879170",
	keywords = "nucleic acids",
	localfile = "molecular structure/1983 - Solvent-accessible surfaces of proteins and nucleic acids.pdf",
	year = 1983
}

@Article{1983-Maksic-Rupnik,
	Author = "Zvonimir B. Maksic and Kresimir Rupnik",
	Title = "{On the relation between the formal atomic charges and total molecular energies}",
	Journal = "Theor. Chim. Acta",
	Volume = "62",
	Pages = "219–222",
	collection = "quantum chemistry",
	doi = "10.1007/BF00548836",
	localfile = "quantum chemistry/1983 - On the relation between the formal atomic charges and total molecular energies.pdf",
	year = 1983
}

@Article{1983-Pulay,
	Author = "Peter Pulay",
	Title = "{Localizability of dynamic electron correlation}",
	Journal = "Chem. Phys. Lett.",
	Volume = "100",
	Pages = "151",
	abstract = "The convergence of the intrapair correlation energy for a localized internal orbital is investigated as the virtual subspace is enlarged. At variance with previous investigations of this kind, the virtual subspace is represented in atomic orbitals. This allows to define spatial relations between the orbitaIs involved. Typically, over 98\% of the pair correlation energy is recovered by a small local basis set, consisting of the valence orbitals of the atoms with which the electron pair is associated. This opens the possibility of an efficient Cl procedure based on localized pairs.",
	collection = "quantum chemistry",
	doi = "10.1016/0009-2614(83)80703-9",
	keywords = "electronic structure",
	localfile = "quantum chemistry/1983 - Localizability of dynamic electron correlation.pdf",
	year = 1983
}

@Article{1983-Sokalski-HK,
	Author = "W. Andrzej Sokalski and P. C. Hariharan and Joyce J. Kaufman",
	Title = "{Guidelines for development of basis-sets for the first-order intermolecular interactions energy calculations}",
	Journal = "J. Comp. Chem.",
	Volume = "4",
	Number = "4",
	Pages = "506–512",
	abstract = "General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order exchange and electrostatic penetration contributions. Basis sets assuring proper charge distribution lead to a better description of the electrostatic multipole component. The ab-initio effective-core-modelpotential technique permits a considerable reduction of basis size while having little effect on the self-consistent field (SCF) interaction energy if basis-set superposition error is corrected properly.",
	collection = "molecular interactions",
	doi = "10.1002/jcc.540040409",
	localfile = "molecular interactions/1983 - Guidelines for development of basis sets for the first-order intermolecular interaction energy calcualtions.pdf",
	year = 1983
}

@Article{1983-Sokalski-HK-1,
	Author = "W. Andrzej Sokalski and P. C. Hariharan and Joyce J. Kaufman",
	Title = "{A self-consistent field interaction energy decomposition study of 12 hydrogen-bonded dimers}",
	Journal = "J. Phys. Chem.",
	Volume = "87",
	Pages = "2803–2810",
	abstract = "The recently introduced SCF interaction energy AESCF decomposition scheme corrected for basis set superposition error (BSSE) has been employed in a systematic study of 12 hydrogen-bonded dimers formed by CH,, NH3, H20,and HF. The calculations have been performed in STO-3G, 4-31G, UQ-A, and MODPOT basis sets and compared with some 6-31G* and 6-31G** results. The observed basis set dependence of A\&CF originates mainly from the first-order electrostatic contribution and in particular from the monopole-monopole term in the atomic multipole expansion. The surprisingly good results obtained in the minimal all valence effective core model potential (MODPOT)and uniform quality (UQ-A) basis sets are due to proper monomer charge distribution in these basis sets. In addition a large BSSE has been found for the weakest complexes in 6-31G* and 6-31G** basis sets. STO-3G results, even when corrected for BSSE, seem to be completely unsatisfactory.",
	collection = "molecular interactions",
	doi = "10.1021/j100238a022",
	localfile = "molecular interactions/1983 - A self-consistent field interaction energy decomposition study of 12 hydrogen-bonded dimers.pdf",
	year = 1983
}

@Article{1983-Sokalski-Poirier,
	Author = "W. Andrzej Sokalski and Raymond A. Poirier",
	Title = "{Cumulative atomic multipole representation of the molecular charge-distribution and its basis set dependence}",
	Journal = "Chem. Phys. Lett.",
	Volume = "98",
	Number = "1",
	Pages = "86–92",
	cited = "118 (2005-05-05)",
	collection = "molecular electrostatics",
	doi = "10.1016/0009-2614(83)80208-5",
	localfile = "molecular electrostatics/1983 - Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence.pdf",
	year = 1983
}

@Article{1983-Sokalski-RHK,
	Author = "W. Andrzej Sokalski and Szczepan Roszak and P. C. Hariharan and Joyce J. Kaufman",
	Title = "{Improved {SCF} interaction energy decomposition scheme corrected for basis set superposition effect}",
	Journal = "Int. J. Quant. Chem.",
	Volume = "23",
	Pages = "847–854",
	collection = "molecular interactions",
	doi = "10.1002/qua.560230308",
	localfile = "molecular interactions/1983 - Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect.pdf",
	year = 1983
}

@Article{1984-Aggarwal-IKN,
	Author = "Aneel Aggarwal and Suhail A. Islam and Reiko Kuroda and Stephen Neidle",
	Title = "{X-ray crystallographic analysis of a ternary intercalation complex between proflavine and the dinucleoside monophosphates {CpA} and {UpG}}",
	Journal = "Biopolymers",
	Volume = "23",
	Number = "6",
	Pages = "1025–1041",
	abstract = "We report the crystal-structure analysis of a complex involving the drug proflavine and the two dinucleoside monophosphates cytidylyl-3’,5’-adenosine (CpA) and uridylyl-3’,5’-guanosine (UpG). The planar drug molecule is intercalated between C-.-G U-.-A and Watson-Crick base pairs, in a double-helical fragmentlike arrangement. Sugar conformations at the \%ends of the two strands are dissimilar. The backbone conformations fall within the ranges of values noted previously for dinucleoside intercalation complexes, and some correlations involving these are noted. The separation of the two strands and the basic twist angle of 16’, compared to other reported complexes, are indicative of sequence-dependent effects of the drug binding.",
	collection = "nucleic acid intercalation",
	doi = "10.1002/bip.360230605",
	keywords = "nucleic acid intercalation",
	localfile = "nucleic acid intercalation/1984 - X-ray crystallographic analysis of a ternary interacalation complex between proflavine and the dunicleoside monophosphates CpA and UpG.pdf",
	methods = "X-ray diffraction",
	systems = "proflavine@CA; proflavine@UG",
	year = 1984
}

@Article{1984-Bader-Essen,
	Author = "Richard F. W. Bader and H. Essen",
	Title = "{The characterization of atomic interactions}",
	Journal = "J. Chem. Phys.",
	Volume = "80",
	Number = "5",
	Pages = "1943–1960",
	abstract = "The theory of molecular structure determined by the gradient vector field of the charge density $\rho$ identifies the set of atomic interactions present in a molecule. The interactions so defined are characterized in terms of the properties of the Laplacian of the charge density. A scalar field is oncenctrated in those regions of space where its Laplacian is negative and depleted in those where it is positive. An expression derived from the quantum mechanial stress tensor relates the sign of the laplacian of $\rho$ to the relative magnitude of the local contributions of the potential and kinetic energy densities to their virial theorem averages. By obtaining a map of those regions where the Laplacian is negative, the regions where electronic charge is concentrated, one obtains a map of the regions where the potential energy density makes its dominant contributions to the energy of a system. It is demonstrated that atomic interactions fall into two broad general classes, closed-shell and shared interactions, each characterized by a particular set of mechanical properties. Interactions resulting from the sharing of charge density between atoms, covalent and polar bonds, are caused by a contraction of the charge density towards the line of interaction linking the nuclei. The curvatures of $\rho$ perpendicular to the interaction lines are dominant, electornic charge is concentrated in the internuclear region and the Laplacian is negative. These interaction are characterized by the large negative value of the potential energy in the internuclear region. Interactions between closed-shell atoms as found in noble gas repulsive states, in ionic bonds, in hydrogen bonds, and in van der Waals molecules are governed by the contraction of the charge density towards each of the interacting nuclei. Thus one finds the parallel curvature of $\rho$ to be dominant in these interactions, electronic charge is depleted in the interatomic surface and the Laplacian is negative. The mechanics are characterized by the relatively large value of the kinetic energy, particularly the component parllel to the interaction line. In the closed-shell interactions, the regions of dominenatn potential energy contributions are separately localized within the boundaries of each of the interacting atoms or molecules. In the shared interactions, a region of low potneital energy if contiguous over the basins of both of the interacting atoms. The problem of further classifying a given interaction as belonging to a bound of unbound state of a system is also considered, first from teh electrostatic point of view whereing the regions of charge concentration as determined by the Laplacian of $'rho$ are related to the forces acting on the nuclei. This is followed by and linked to a discussion of the energetics of interactions in terms of the regions of dominant potential and kinetic energy contributions to the virial as again determined by the Laplacian of $'rho$. The properties ofthe Laplacian of the electronic charge thus yield a unified view of atomic interactions, one which incorporates the understandings afforded by the Hellmann-Feynman and virial theorems.",
	collection = "molecular structure",
	doi = "10.1063/1.446956",
	localfile = "molecular structure/1984 - The characterization of atomic interactions.pdf",
	year = 1984
}

@Article{1984-Bagus-HB,
	Author = "Paul S. Bagus and K. Hermann and Jr. Bauschlicher",
	Title = "{A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al[sub {4]CO} and Al[sub {4]NH[sub} 3]}",
	Journal = "J. Chem. Phys.",
	Volume = "80",
	Number = "9",
	Pages = "4378–4386",
	collection = "molecular interactions",
	doi = "10.1063/1.447215",
	localfile = "molecular interactions/1984 - A new analysis of charge transfer and polarization for ligand-metal bonding: model studies of Al4CO and Al4NH3.pdf",
	shorttitle = "A new analysis of charge transfer and polarization for ligand–metal bonding",
	year = 1984
}

@Article{1984-Blumen-ZK,
	Author = "A. Blumen and G. Zumofen and J. Klafter",
	Title = "{Target annihilation by random walkers}",
	Journal = "Phys. Rev. B",
	Volume = "30",
	Number = "9",
	Pages = "5379–5383",
	cited = "118 (2013-04-29)",
	collection = "statistics",
	doi = "10.1103/PhysRevB.30.5379",
	localfile = "statistics/1984 - Target annihilation by random walkers.pdf",
	year = 1984
}

@Article{1984-Howard-DK,
	Author = "Brian J. Howard and Thomas R. Dyke and William Klemperer",
	Title = "{The molecular beam spectrum and the structure of the hydrogen fluoride dimer}",
	Journal = "J. Chem. Phys.",
	Volume = "81",
	Number = "12",
	Pages = "5417–5425",
	abstract = "The molecular beam spectrum of the hydrogen fluoride dimer has been investigated in detail. Micorwave and radiofrequency transitions of (HF)$\_2$, HFDF, and (DF)$\_2$ are reported for both the $K\_a=0$ and $K\_a=1$ rotational levels. The resutls privde information on the structure of the dimers and on the nature of the intermolecular potential energy surface. The average F-F distance is shown to be approximately 2.78${\AA}$ but with a probability significantly shorter equilibrium distance. The nonhydrogen bonded hydrogen atom is bent 63$^o$ $\pm$ 6$^o^ from the F-F axis. In addition, analysis of the perpendicular electric dipole moment indicates a nonlinear hydrogen bond. The large centrifugal distortion effects and the unusual quantum mechanical tunneling provide a crude model for the potential surface associated with the hydrogen bond; the effective bond stretching force constant is (1.36$\pm$0.03)$\times$10$^4$ dyn cm $^{-1}$.$",
	collection = "hydrogen bonding",
	doi = "10.1063/1.447641",
	localfile = "hydrogen bonding/1984 - The molecular beam spectrum and the structure of the hydrogen fluoride dimer.pdf

repository: langner/library

repo_name: langner/library

branch_name: refs/heads/master