text:
2013 Řezáč-1.pdf}
}

@article{rezac2015,
  title = {Extensions and Applications of the {{A24}} Data Set of Accurate Interaction Energies},
  author = {{\v R}ez{\'a}{\v c}, Jan and Dubeck{\'y}, Mat{\'u}{\v s} and Jure{\v c}ka, Petr and Hobza, Pavel},
  year = {2015},
  month = jul,
  journal = {Phys. Chem. Chem. Phys.},
  volume = {17},
  number = {29},
  pages = {19268--19277},
  publisher = {{The Royal Society of Chemistry}},
  doi = {10.1039/C5CP03151F},
  abstract = {The A24 data set (\v{R}ez\'a\v{c} and Hobza, J. Chem. Theory Comput. 2013, 9, 2151\textendash 2155) is a set of noncovalent complexes large enough to showcase various types of interactions yet small enough to make highly accurate calculations possible. It is intended for the testing of accurate computational methods which are then used as a benchmark in larger model systems. In this work, we improve the best estimate of the interaction energies in the set by updating their CCSD(T)/CBS and CCSDT(Q) components with calculations in larger basis sets. The data set is then used to test a large number of composite CCSD(T) approaches. Special attention is paid to the use of the explicitly correlated MP2-F12 method in these composite calculations. It is shown that an accuracy of 1\textendash 2\% can be achieved with setups applicable to larger molecules. The effect of frozen natural orbital approximation on the accuracy of composite CCSD(T)/CBS calculations is also quantified. In four trivially saturated complexes where CCSDT(Q)/CBS data are now available, the convergence of the many-body correlation effects is assessed by fixed-node diffusion Monte Carlo (FN-DMC) calculations. A good agreement is achieved between FN-DMC and high-level coupled-cluster which represents an important cross-check of both approaches.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/HYQ9JLED/A9354304-EDD9-4CF0-A83F-87A037ED3C5D.pdf;/Users/dasirianni/Zotero/storage/RADQWQEA/A9354304-EDD9-4CF0-A83F-87A037ED3C5D.pdf}
}

@article{rezac2016,
  title = {Cuby: {{An}} Integrative Framework for Computational Chemistry},
  author = {{\v R}ez{\'a}{\v c}, Jan},
  year = {2016},
  month = feb,
  journal = {J. Comput. Chem.},
  pages = {n/a--n/a},
  doi = {10.1002/jcc.24312},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/KMGD8FIP/4760C2FA-7529-4D1C-A3CB-1934E6337400.pdf}
}

@article{rezac2016a,
  title = {Benchmark {{Calculations}} of {{Interaction Energies}} in {{Noncovalent Complexes}} and {{Their Applications}}},
  author = {{\v R}ez{\'a}{\v c}, Jan and Hobza, Pavel},
  year = {2016},
  month = mar,
  journal = {Chem. Rev.},
  volume = {116},
  number = {9},
  pages = {5038--5071},
  doi = {10.1021/acs.chemrev.5b00526},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/8XN2LVRN/5EB52D0E-1B62-4170-A01C-E4FF1CF4B477.pdf}
}

@article{richard2018,
  title = {Understanding the {{Many-Body Basis Set Superposition Error}}: {{Beyond Boys}} and {{Bernardi}}},
  author = {Richard, Ryan M and Bakr, Brandon W and Sherrill, C David},
  year = {2018},
  month = apr,
  journal = {J. Chem. Theory Comput.},
  pages = {acs.jctc.7b01232--15},
  doi = {10.1021/acs.jctc.7b01232},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/84TZDZSD/22BE3AA3-1D8D-4B72-8153-AB1E1EB8E314.pdf}
}

@article{rintelman2001,
  title = {Structure and Energetics of the Silicon Carbide Clusters {{SiC}}[Sub 3] and {{Si}}[Sub 2]{{C}}[Sub 2]},
  author = {Rintelman, Jamie M and Gordon, Mark S},
  year = {2001},
  journal = {J. Chem. Phys.},
  volume = {115},
  number = {4},
  pages = {1795--10},
  doi = {10.1063/1.1380714},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/2GQY4866/E3B17B23-6137-4EC6-82F8-F17D6451B077.pdf;/Users/dasirianni/Zotero/storage/XSZZDXSW/E3B17B23-6137-4EC6-82F8-F17D6451B077.pdf}
}

@article{ritz2002,
  title = {The {{Quantum Physics}} of {{Photosynthesis}}},
  author = {Ritz, Thorsten and Damjanovi{\'c}, Ana and Schulten, Klaus},
  year = {2002},
  month = mar,
  journal = {ChemPhysChem},
  volume = {3},
  number = {3},
  pages = {243},
  issn = {14394235, 14397641},
  doi = {10.1002/1439-7641(20020315)3:3<243::AID-CPHC243>3.0.CO;2-Y},
  urldate = {2023-02-14},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/JMGESBH7/Ritz et al. - 2002 - The Quantum Physics of Photosynthesis.pdf}
}

@article{riu2021,
  title = {Understanding the {{Nature}} and {{Properties}} of {{Hydrogen}}\textendash{{Hydrogen Bonds}}: {{The Stability}} of a {{Bulky Phosphatetrahedrane}} as a {{Case Study}}},
  shorttitle = {Understanding the {{Nature}} and {{Properties}} of {{Hydrogen}}\textendash{{Hydrogen Bonds}}},
  author = {Riu, Martin-Louis Y. and Bistoni, Giovanni and Cummins, Christopher C.},
  year = {2021},
  month = jul,
  journal = {J. Phys. Chem. A},
  volume = {125},
  number = {28},
  pages = {6151--6157},
  publisher = {{American Chemical Society}},
  issn = {1089-5639},
  doi = {10.1021/acs.jpca.1c04046},
  urldate = {2022-05-24},
  abstract = {Recently, the first mixed C/P phosphatetrahedranes (tBuC)3P and (tBuCP)2 were reported. Unlike (tBuCP)2, (tBuC)3P exhibits remarkable thermal stability, which can be partially attributed to a network of nine hydrogen\textendash hydrogen bonds (HHBs) localized between the tert-butyl substituents. The stabilizing contribution arising from this network of HHBs was obtained from local energy decomposition (LED) analysis calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory. These calculations suggest that each HHB contributes approximately -0.7 kcal/mol of stabilization; however, the net stabilization energy likely lies between -0.25 and -0.5 kcal/mol because of steric repulsion. Spatial analysis of the London dispersion energy via a dispersion interaction density (DID) plot reveals that the DID surface is localized at key C\textendash H groups involved in HHBs, consistent with London dispersion interactions predominantly arising from HHBs. In addition, we present a computed mechanism that supports a phosphinidenoid species as a key reaction intermediate in the synthesis of (tBuC)3P.},
  file = {/Users/dasirianni/Zotero/storage/A4373NEA/Riu et al. - 2021 - Understanding the Nature and Properties of Hydroge.pdf;/Users/dasirianni/Zotero/storage/TICYWMLP/acs.jpca.html}
}

@article{roemelt2016,
  title = {A Projected Approximation to Strongly Contracted {{N-electron}} Valence Perturbation Theory for {{DMRG}} Wavefunctions},
  author = {Roemelt, Michael and Guo, Sheng and Chan, Garnet K L},
  year = {2016},
  month = may,
  journal = {J. Chem. Phys.},
  volume = {144},
  number = {20},
  pages = {204113--13},
  doi = {10.1063/1.4950757},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/CWMU4JY5/35F161C4-0621-4A49-9314-2AF7D53EF7F7.pdf}
}

@article{roos1980,
  title = {A {{Complete Active Space SCF Method}} ({{CASSCF}}) {{Using}} a {{Density Matrix Formulated Super-CI Approach}}},
  author = {Roos, Bj{\"o}rn Olof and Taylor, Peter R},
  year = {1980},
  journal = {Chemical Physics},
  volume = {48},
  pages = {157--173},
  abstract = {A density matrix formulation of the super-CI MCSCF method is presented. The MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI secular problem is solved by a direct scheme using the unitary group approach. With a density matrix formulation the orbital optimization step becomes independent of the size of the CI expansion. It is possible to formulate the super-CI in terms of density matrices defined only in the small active subspace; the doubly occupied orbitals (the inactive subspace) do not enter. Further, in the unitary group formalism it is straightforward and simple to obtain the necessary density matrices from the symbolic formula list. It then becomes possible to treat very long MC expansions, the largest so far comprising 726 configurations. The method is demonstrated in a calculation of the potential curves for the three lowest states (1{$\Sigma$}+g, 3{$\Sigma$}+u and 3{$\Pi$}g) of the N2 molecule, using a medium-sized gaussian basis set. Seven active orbitals were used yielding the following results: De: 8.76 (9.90), 2.43 (3.68) and 3.39 (4.90) eV; re: 1.108 (1.098), 1.309 (1.287) and 1.230 (1.213) \AA; \$\o mega\$e: 2333 (2359), 1385 (1461) and 1680 (1733) cm\textbackslash textminus1, for the three states (experimental values within parentheses). The results of these calculations indicate that it is important to consider not only the dissociation limit but also the united atom limit in partitioning the occupied orbital space into an active and an inactive part.},
  file = {/Users/dasirianni/Zotero/storage/EGERB83U/E5A0A232-EF63-4F06-832C-7DC38AF2347E.pdf}
}

@article{roth1994,
  title = {1,3,5-{{Cyclohexatrien-1}},4-Diyl Und 2,4-{{Cyclohexadien-1}},4-Diyl},
  author = {Roth, Wolfgang R. and Hopf, Henning and Horn, Carina},
  year = {1994},
  journal = {Chemische Berichte},
  volume = {127},
  number = {9},
  pages = {1765--1779},
  issn = {1099-0682},
  doi = {10.1002/cber.19941270929},
  urldate = {2022-04-08},
  abstract = {The Energy Well of Diradicals, V[1]. \textemdash{} 1,3,5-Cyclohexatriene-1,4-diyl and 2,4-Cyclohexadiene-1,4-diyl The energy profile of the Bergman rearrangement of (Z)-3-hexene-1,5-diyne (4) has been established from the NO and oxygen dependance of the trapping rate of the intermediate diradical 1 which leads to a heat of formation for 1,4-didehy-drobenzene (1) of {$\delta$}HOf= 138.0 {$\pm$} 1.0 kcal . morl-1. By the same technique the heat of formation of 1,2,4-cyclohexatriene (2), generated by thermolysis of (Z)-1,3-hexadien-5-yne (10), gives {$\delta$}HOf = 105.1 {$\pm$} 1.0 kcal . mol-1 which indicates a high diradical character for 2.},
  langid = {english},
  keywords = {Bergman cyclisation,Diradicals,Energy well,Heat of formation,NO and O2 trapping,Rearrangments},
  file = {/Users/dasirianni/Zotero/storage/JZXHZU6S/Roth et al. - 1994 - 1,3,5-Cyclohexatrien-1,4-diyl und 2,4-Cyclohexadie.pdf;/Users/dasirianni/Zotero/storage/HSF3PURK/cber.html}
}

@article{roy2023,
  title = {New {{Methodology}} to {{Produce Sets}} of {{Valence Bond Structures}} with {{Enhanced Chemical Insights}}},
  author = {Roy, Sourav and Shurki, Avital},
  year = {2023},
  month = may,
  journal = {J. Chem. Theory Comput.},
  publisher = {{American Chemical Society}},
  issn = {1549-9618},
  doi = {10.1021/acs.jctc.2c01000},
  urldate = {2023-05-22},
  abstract = {The valence bond (VB) theory uses localized orbitals, and its wave function is composed of a linear combination of various VB structures which are based on sets of spin functions. The VB structures are not unique, and different sets are used, Rumer sets being the most common for classical VB due to their advantage as being both easily obtained as linearly independent and meaningful. Yet, Rumer rules, which are responsible for the simplified process of obtaining the Rumer sets, are very restrictive. Furthermore, Rumer sets are best suited for cyclic systems; however, in noncyclic systems, structures resulting from Rumer rules are often not the most intuitive/suitable structures for these systems. We have developed a method to obtain chemically insightful structures, which is based on concepts of chemical bonding. The method provides sets of VB structures with improved chemical insight, which can also be controlled. Parallel to the Rumer structures, the chemical insight sets of structures are based on electron pair coupling, and hence, pictorially can be drawn similarly to the Lewis structures. Yet, different from Rumer rules, the chemical insight method, being more flexible, allows larger combinations of bonds as well as larger combinations of structures in the sets it offers, resulting in many more possible sets that are better adapted to the systems studied.},
  file = {/Users/dasirianni/Zotero/storage/SEHCEVN9/Roy and Shurki - 2023 - New Methodology to Produce Sets of Valence Bond St.pdf;/Users/dasirianni/Zotero/storage/M5BIEPIC/acs.jctc.html}
}

@article{rubes2010,
  title = {{{DFT}}/{{CC}} Investigation of Physical Adsorption on a Graphite (0001) Surface},
  author = {Rube{\v s}, Miroslav and Kysilka, Ji{\v r}{\'i} and Nachtigall, Petr and Bludsk{\'y}, Ota},
  year = {2010},
  journal = {Phys. Chem. Chem. Phys.},
  volume = {12},
  number = {24},
  pages = {6438},
  doi = {10.1039/c001155j},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/6MMTCNI4/Phys. Chem. Chem. Phys. 2010 Rubeš.pdf}
}

@article{ryu2018,
  title = {Pitfalls in {{Computational Modeling}} of {{Chemical Reactions}} and {{How To Avoid Them}}},
  author = {Ryu, Ho and Park, Jiyong and Kim, Hong Ki and Park, Ji Young and Kim, Seoung-Tae and Baik, Mu-Hyun},
  year = {2018},
  month = sep,
  journal = {Organometallics},
  volume = {37},
  number = {19},
  pages = {3228--3239},
  publisher = {{American Chemical Society}},
  doi = {10.1021/acs.organomet.8b00456},
  file = {/Users/dasirianni/Zotero/storage/GMBTRKSH/B0058871-6A67-4ECD-B467-EFAD562EB1C2.pdf;/Users/dasirianni/Zotero/storage/ZI2R3XYM/B0058871-6A67-4ECD-B467-EFAD562EB1C2.pdf}
}

@article{saha2023,
  title = {Rupturing Aromaticity by Periphery Overcrowding},
  author = {Saha, Promeet K. and Mallick, Abhijit and Turley, Andrew T. and Bismillah, Aisha N. and Danos, Andrew and Monkman, Andrew P. and Avestro, Alyssa-Jennifer and Yufit, Dmitry S. and McGonigal, Paul R.},
  year = {2023},
  month = apr,
  journal = {Nat. Chem.},
  volume = {15},
  number = {4},
  pages = {516--525},
  publisher = {{Nature Publishing Group}},
  issn = {1755-4349},
  doi = {10.1038/s41557-023-01149-6},
  urldate = {2023-05-18},
  abstract = {The balance between strain relief and aromatic stabilization dictates the form and function of non-planar {$\pi$}-aromatics. Overcrowded systems are known to undergo geometric deformations, but the energetically favourable {$\pi$}-electron delocalization of their aromatic ring(s) is typically preserved. In this study we incremented the strain energy of an aromatic system beyond its aromatic stabilization energy, causing it to rearrange and its aromaticity to be ruptured. We noted that increasing the steric bulk around the periphery of {$\pi$}-extended tropylium rings leads them to deviate from planarity to form contorted conformations in which aromatic stabilization and strain are close in energy. Under increasing strain, the aromatic {$\pi$}-electron delocalization of the system is broken, leading to the formation of a non-aromatic, bicyclic analogue referred to as `Dewar tropylium'. The aromatic and non-aromatic isomers have been found to exist in rapid equilibrium with one another. This investigation demarcates the extent of steric deformation tolerated by an aromatic carbocycle and thus provides direct experimental insights into the fundamental nature of aromaticity.},
  copyright = {2023 The Author(s)},
  langid = {english},
  keywords = {Reaction mechanisms,Structure elucidation},
  file = {/Users/dasirianni/Zotero/storage/R5WFHITG/Saha et al. - 2023 - Rupturing aromaticity by periphery overcrowding.pdf}
}

@article{saitow2013,
  title = {Multireference Configuration Interaction Theory Using Cumulant Reconstruction with Internal Contraction of Density Matrix Renormalization Group Wave Function},
  author = {Saitow, Masaaki and Kurashige, Yuki and Yanai, Takeshi},
  year = {2013},
  month = jul,
  journal = {J. Chem. Phys.},
  volume = {139},
  number = {4},
  pages = {044118--16},
  doi = {10.1063/1.4816627},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/QLAZJMXY/66B55680-3E39-44E3-BB5C-866B95977E88.pdf}
}

@article{saitow2015,
  title = {Fully {{Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group}}: {{A Reduced-Scaling Implementation Derived}} by {{Computer-Aided Tensor Factorization}}},
  author = {Saitow, Masaaki and Kurashige, Yuki and Yanai, Takeshi},
  year = {2015},
  month = nov,
  journal = {J. Chem. Theory Comput.},
  volume = {11},
  number = {11},
  pages = {5120--5131},
  doi = {10.1021/acs.jctc.5b00270},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/MQZWHDYS/B46BC9D2-18CD-4451-BDF4-FC2315CB3609.pdf}
}

@article{saleh2012,
  title = {Revealing {{Non-covalent Interactions}} in {{Molecular Crystals}} through {{Their Experimental Electron Densities}}},
  author = {Saleh, Gabriele and Gatti, Carlo and Lo Presti, Leonardo and {Contreras-Garc{\'i}a}, Julia},
  year = {2012},
  month = oct,
  journal = {Chem. Eur. J.},
  volume = {18},
  number = {48},
  pages = {15523--15536},
  doi = {10.1002/chem.201201290},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/XDACTEQU/676FF7B3-AAC6-4868-A19B-654B3147EB16.pdf}
}

@article{salem1972,
  title = {The {{Electronic Properties}} of {{Diradicals}}},
  author = {Salem, Lionel and Rowland, Colin},
  year = {1972},
  journal = {Angewandte Chemie International Edition in English},
  volume = {11},
  number = {2},
  pages = {92--111},
  issn = {1521-3773},
  doi = {10.1002/anie.197200921},
  urldate = {2022-06-03},
  abstract = {A review of the various possible definitions of diradicals leads the authors to describe these systems as having two odd electrons in degenerate or nearly-degenerate molecular orbitals. A study of the wave-function for the two odd electrons shows that its form depends entirely on whether the diradical is homo- or heterosymmetric. Energy schemes are given in these two cases, as well as in the intermediate ``non-symmetric'' case. The extent of zwitterionic character in diradical states is also investigated. This is followed by a discussion of intersystem crossing between singlet and triplet diradical states via spin-orbit coupling and other mechanisms. The electronic matrix elements for spin-orbit coupling are calculated and evaluated numerically for various model cases. It is then possible to establish general rules for favorable (electronic) intersystem crossing. In 1,3 or 1,4 diradicals its efficiency is estimated to be comparable with that in aromatics. The role of the electron-nuclear hyperfine interaction in mixing singlet and triplet states, particularly in CIDNP, is explained. Finally the question of whether diradicals actually occur as secondary minima on potential energy surfaces is examined. Recent quantum-mechanical calculations, in contradiction to some thermochemical and kinetic evidence, lead to flat singlet surfaces without significant minima.},
  langid = {english},
  keywords = {Diradicals,Free radicals},
  file = {/Users/dasirianni/Zotero/storage/LUBXUF8Q/Salem and Rowland - 1972 - The Electronic Properties of Diradicals.pdf;/Users/dasirianni/Zotero/storage/859X4JZ9/anie.html}
}

@article{salomon2002,
  title = {Assertion and Validation of the Performance of the {{B3LYP}}{$\star$} Functional for the First Transition Metal Row and the {{G2}} Test Set},
  author = {Salomon, Oliver and Reiher, Markus and Hess, Bernd Artur},
  year = {2002},
  month = sep,
  journal = {J. Chem. Phys.},
  volume = {117},
  number = {10},
  pages = {4729--4737},
  doi = {10.1063/1.1493179},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/CI9UL3LZ/FF7EEEE4-DAEF-4F41-A2F8-F7F8CD931588.pdf}
}

@article{samanta2012,
  title = {Post-{{Combustion CO}}{\textsubscript{2}} {{Capture Using Solid Sorbents}}: {{A Review}}},
  author = {Samanta, Arunkumar and Zhao, An and Shimizu, George K H and Sarkar, Partha and Gupta, Rajender},
  year = {2012},
  month = feb,
  journal = {Ind. Eng. Chem. Res.},
  volume = {51},
  number = {4},
  pages = {1438--1463},
  doi = {10.1021/ie200686q},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/TFLGHQ9A/Ind. Eng. Chem. Res. 2012 Samanta.pdf}
}

@article{sargent2023,
  title = {A Quantitative Assessment of Deformation Energy in Intermolecular Interactions: {{How}} Important Is It?},
  shorttitle = {A Quantitative Assessment of Deformation Energy in Intermolecular Interactions},
  author = {Sargent, Caroline T. and Kasera, Raina and Glick, Zachary L. and Sherrill, C. David and Cheney, Daniel L.},
  year = {2023},
  month = jun,
  journal = {The Journal of Chemical Physics},
  volume = {158},
  number = {24},
  pages = {244106},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/5.0155895},
  urldate = {2023-07-06},
  abstract = {Dimer interaction energies have been well studied in computational chemistry, but they can offer an incomplete understanding of molecular binding depending on the system. In the current study, we present a dataset of focal-point coupled-cluster interaction and deformation energies (summing to binding energies, De) of 28 organic molecular dimers. We use these highly accurate energies to evaluate ten density functional approximations for their accuracy. The best performing method (with a double-{$\zeta$} basis set), B97M-D3BJ, is then used to calculate the binding energies of 104 organic dimers, and we analyze the influence of the nature and strength of interaction on deformation energies. Deformation energies can be as large as 50\% of the dimer interaction energy, especially when hydrogen bonding is present. In most cases, two or more hydrogen bonds present in a dimer correspond to an interaction energy of -10 to -25 kcal mol-1, allowing a deformation energy above 1 kcal mol-1 (and up to 9.5 kcal mol-1). A lack of hydrogen bonding usually restricts the deformation energy to below 1 kcal mol-1 due to the weaker interaction energy.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/I6HCP4IR/Sargent et al. - 2023 - A quantitative assessment of deformation energy in.pdf}
}

@article{sargent2023a,
  title = {A Quantitative Assessment of Deformation Energy in Intermolecular Interactions: {{How}} Important Is It?},
  shorttitle = {A Quantitative Assessment of Deformation Energy in Intermolecular Interactions},
  author = {Sargent, Caroline T. and Kasera, Raina and Glick, Zachary L. and Sherrill, C. David and Cheney, Daniel L.},
  year = {2023},
  month = jun,
  journal = {The Journal of Chemical Physics},
  volume = {158},
  number = {24},
  pages = {244106},
  issn = {0021-9606},
  doi = {10.1063/5.0155895},
  urldate = {2023-07-06},
  abstract = {Dimer interaction energies have been well studied in computational chemistry, but they can offer an incomplete understanding of molecular binding depending on the system. In the current study, we present a dataset of focal-point coupled-cluster interaction and deformation energies (summing to binding energies, De) of 28 organic molecular dimers. We use these highly accurate energies to evaluate ten density functional approximations for their accuracy. The best performing method (with a double-{$\zeta$} basis set), B97M-D3BJ, is then used to calculate the binding energies of 104 organic dimers, and we analyze the influence of the nature and strength of interaction on deformation energies. Deformation energies can be as large as 50\% of the dimer interaction energy, especially when hydrogen bonding is present. In most cases, two or more hydrogen bonds present in a dimer correspond to an interaction energy of -10 to -25~kcal mol-1, allowing a deformation energy above 1~kcal mol-1 (and up to 9.5~kcal mol-1). A lack of hydrogen bonding usually restricts the deformation energy to below 1~kcal mol-1 due to the weaker interaction energy.},
  file = {/Users/dasirianni/Zotero/storage/65EGU7PR/Sargent et al. - 2023 - A quantitative assessment of deformation energy in.pdf;/Users/dasirianni/Zotero/storage/ZRE9VANP/A-quantitative-assessment-of-deformation-energy-in.html}
}

@article{schauperl2020,
  title = {Non-Bonded Force Field Model with Advanced Restrained Electrostatic Potential Charges ({{RESP2}})},
  author = {Schauperl, Michael and Nerenberg, Paul S. and Jang, Hyesu and Wang, Lee-Ping and Bayly, Christopher I. and Mobley, David L. and Gilson, Michael K.},
  year = {2020},
  month = apr,
  journal = {Commun Chem},
  volume = {3},
  number = {1},
  pages = {1--11},
  publisher = {{Nature Publishing Group}},
  issn = {2399-3669},
  doi = {10.1038/s42004-020-0291-4},
  urldate = {2022-03-09},
  abstract = {The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. Here we present RESP2, a next generation of this approach, where the polarity of the charges is tuned by a parameter, {$\delta$}, which scales the contributions from gas- and aqueous-phase calculations. When the complete non-bonded force field model, including Lennard-Jones parameters, is optimized to liquid properties, improved accuracy is achieved, even with this reduced set of five Lennard-Jones types. We argue that RESP2 with {$\delta$}\,{$\approx$}\,0.6 (60\% aqueous, 40\% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is a good starting point for a systematic re-optimization of this important non-bonded term.},
  copyright = {2020 The Author(s)},
  langid = {english},
  keywords = {Computational chemistry,Method development,Molecular dynamics},
  file = {/Users/dasirianni/Zotero/storage/RJQFEJGM/Schauperl et al. - 2020 - Non-bonded force field model with advanced restrai.pdf;/Users/dasirianni/Zotero/storage/JM2E8C8S/s42004-020-0291-4.html}
}

@article{schauperl2020a,
  title = {Non-Bonded Force Field Model with Advanced Restrained Electrostatic Potential Charges ({{RESP2}})},
  author = {Schauperl, Michael and Nerenberg, Paul S. and Jang, Hyesu and Wang, Lee-Ping and Bayly, Christopher I. and Mobley, David L. and Gilson, Michael K.},
  year = {2020},
  month = dec,
  journal = {Commun Chem},
  volume = {3},
  number = {1},
  pages = {44},
  issn = {2399-3669},
  doi = {10.1038/s42004-020-0291-4},
  urldate = {2022-03-09},
  abstract = {Abstract                            The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. Here we present RESP2, a next generation of this approach, where the polarity of the charges is tuned by a parameter, {$\delta$}, which scales the contributions from gas- and aqueous-phase calculations. When the complete non-bonded force field model, including Lennard-Jones parameters, is optimized to liquid properties, improved accuracy is achieved, even with this reduced set of five Lennard-Jones types. We argue that RESP2 with               {$\delta$}               \,{$\approx$}\,0.6 (60\% aqueous, 40\% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is a good starting point for a systematic re-optimization of this important non-bonded term.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/M86YAXU3/Schauperl et al. - 2020 - Non-bonded force field model with advanced restrai.pdf}
}

@article{schlegel2011,
  title = {Geometry Optimization},
  author = {Schlegel, H. Bernhard},
  year = {2011},
  journal = {WIREs Computational Molecular Science},
  volume = {1},
  number = {5},
  pages = {790--809},
  issn = {1759-0884},
  doi = {10.1002/wcms.34},
  urldate = {2023-05-31},
  abstract = {Geometry optimization is an important part of most quantum chemical calculations. This article surveys methods for optimizing equilibrium geometries, locating transition structures, and following reaction paths. The emphasis is on optimizations using quasi-Newton methods that rely on energy gradients, and the discussion includes Hessian updating, line searches, trust radius, and rational function optimization techniques. Single-ended and double-ended methods are discussed for transition state searches. Single-ended techniques include quasi-Newton, reduced gradient following and eigenvector following methods. Double-ended methods include nudged elastic band, string, and growing string methods. The discussions conclude with methods for validating transition states and following steepest descent reaction paths. \textcopyright{} 2011 John Wiley \& Sons, Ltd. WIREs Comput Mol Sci 2011 1 790\textendash 809 DOI: 10.1002/wcms.34 This article is categorized under: Electronic Structure Theory {$>$} Ab Initio Electronic Structure Methods},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/R2XZ694J/Schlegel - 2011 - Geometry optimization.pdf;/Users/dasirianni/Zotero/storage/5DK38ZZ8/wcms.html}
}

@article{schleyer1996,
  title = {Nucleus-{{Independent Chemical Shifts}}: {{A Simple}} and {{Efficient Aromaticity Probe}}},
  shorttitle = {Nucleus-{{Independent Chemical Shifts}}},
  author = {Schleyer, Paul von Ragu{\'e} and Maerker, Christoph and Dransfeld, Alk and Jiao, Haijun and {van Eikema Hommes}, Nicolaas J. R.},
  year = {1996},
  month = jan,
  journal = {J. Am. Chem. Soc.},
  volume = {118},
  number = {26},
  pages = {6317--6318},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/ja960582d},
  urldate = {2022-03-09},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/84KGI99Z/Schleyer et al. - 1996 - Nucleus-Independent Chemical Shifts A Simple and .pdf}
}

@article{schleyer1997,
  title = {An {{Evaluation}} of the {{Aromaticity}} of {{Inorganic Rings}}: {{Refined Evidence}} from {{Magnetic Properties}}},
  shorttitle = {An {{Evaluation}} of the {{Aromaticity}} of {{Inorganic Rings}}},
  author = {Schleyer, Paul von Ragu{\'e} and Jiao, Haijun and Hommes, Nicolaas J. R. van Eikema and Malkin, Vladimir G. and Malkina, Olga L.},
  year = {1997},
  month = dec,
  journal = {J. Am. Chem. Soc.},
  volume = {119},
  number = {51},
  pages = {12669--12670},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/ja9719135},
  urldate = {2022-03-09},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5B6G773B/Schleyer et al. - 1997 - An Evaluation of the Aromaticity of Inorganic Ring.pdf}
}

@article{schmidt1993,
  title = {General Atomic and Molecular Electronic Structure System},
  author = {Schmidt, Michael W and Baldridge, Kim K and Boatz, Jerry A and Elbert, Steven T and Gordon, Mark S and Jensen, Jan H and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A and Su, Shujun and Windus, Theresa L and Dupuis, Michel and Montgomery, John A},
  year = {1993},
  journal = {J. Comput. Chem.},
  volume = {14},
  number = {11},
  pages = {1347--1363},
  publisher = {{John Wiley \& Sons, Inc.}},
  doi = {10.1002/jcc.540141112},
  abstract = {A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed-shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. \textcopyright{} John Wiley \& Sons, Inc.},
  langid = {english}
}

@article{schmidt1998,
  title = {The Construction and Interpretation of {{MCSCF}} Wavefunctions},
  author = {Schmidt, Michael W and Gordon, M S},
  year = {1998},
  journal = {Annu. Rev. Phys. Chem.},
  volume = {49},
  number = {1},
  pages = {233--266},
  doi = {10.1146/annurev.physchem.49.1.233},
  abstract = {Abstract The multiconfiguration self-consistent field ( MCSCF ) method offers the most general approach to the computation of chemical reactions and multiple electronic states. This review discusses the design of MCSCF wavefunctions for treating these problems ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/KS6KW9GM/Annu. Rev. Phys. Chem. 1998 Schmidt.pdf;/Users/dasirianni/Zotero/storage/VEBVFIY5/Annu. Rev. Phys. Chem. 1998 Schmidt.pdf}
}

@article{schneider2016,
  title = {Decomposition of {{Intermolecular Interaction Energies}} within the {{Local Pair Natural Orbital Coupled Cluster Framework}}},
  author = {Schneider, Wolfgang B and Bistoni, Giovanni and Sparta, Manuel and Saitow, Masaaki and Riplinger, Christoph and Auer, Alexander A and Neese, Frank},
  year = {2016},
  month = sep,
  journal = {J. Chem. Theory Comput.},
  pages = {acs.jctc.6b00523--15},
  doi = {10.1021/acs.jctc.6b00523},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/FNVWEXDS/C88D3474-A074-4536-9A7D-995E048DCFAC.pdf}
}

@article{schollwock2005,
  title = {The Density-Matrix Renormalization Group},
  author = {Schollwock, U},
  year = {2005},
  month = apr,
  journal = {Rev. Mod. Phys.},
  volume = {77},
  pages = {1--57},
  abstract = {The density-matrix renormalization group DMRG is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This algorithm has achieved unprecedented precision in the description of one-dimensional quantum systems. It has therefore quickly become the method of choice for numerical studies of such systems. Its applications to the calculation of static, dynamic, and thermodynamic quantities in these systems are reviewed here. The potential of DMRG applications in the fields of two-dimensional quantum systems, quantum chemistry, three-dimensional small grains, nuclear physics, equilibrium and nonequilibrium statistical physics, and time-dependent phenomena is also discussed. This review additionally considers the theoretical foundations of the method, examining its relationship to matrix-product states and the quantum information content of the density matrices generated by the DMRG.},
  file = {/Users/dasirianni/Zotero/storage/AC5DET9S/CDA98CEA-B828-443A-81C2-674D284FE42C.pdf}
}

@article{schreiner1998,
  title = {Monocyclic {{Enediynes}}:\, {{Relationships}} between {{Ring Sizes}}, {{Alkyne Carbon Distances}}, {{Cyclization Barriers}}, and {{Hydrogen Abstraction Reactions}}. {{Singlet}}-{{Triplet Separations}} of {{Methyl-Substituted}} p-{{Benzynes}}},
  shorttitle = {Monocyclic {{Enediynes}}},
  author = {Schreiner, Peter R.},
  year = {1998},
  month = may,
  journal = {J. Am. Chem. Soc.},
  volume = {120},
  number = {17},
  pages = {4184--4190},
  publisher = {{American Chemical Society}},
  issn = {0002-7863},
  doi = {10.1021/ja973591a},
  urldate = {2022-04-28},
  abstract = {The Bergman-type cyclizations of parent, 2,3-dimethyl, and monocyclic (ring sizes = 7-12) enediynes were studied in detail at the Becke-Lee-Yang-Parr (BLYP) density functional (DFT) level with 6-31G* as well as 6-311+G** basis sets for geometry optimizations and relative energy evaluations, respectively. Pure DFT methods work reasonably well for these reactions; the errors are somewhat larger (ca. 3-7 kcal mol-1) than for the much more time-consuming complete active space (CASPT2) and coupled-cluster [CCSD(T)] (both in error by ca. 2 kcal mol-1) methods with high-quality basis sets. The hybrid method B3LYP is unsuitable for this type of chemistry (errors of 14-20 kcal mol-1). The singlet-triplet energy separations ({$\Delta$}EST) for p-benzynes are underestimated systematically by about 2 kcal mol-1 at BLYP; the {$\Delta$}EST of 2-methyl-p-benzyne (-3.1 kcal mol-1) is close to that of p-benzyne (-3.8 kcal mol-1, i.e., singlet ground state) but the 2,3-dimethyl-p-benzyne {$\Delta$}EST is only -0.6 kcal mol-1 due to singlet destabilization (methyl repulsion). 2,3-Dialkyl-p-benzynes thus have nearly degenerate singlet and triplet states. While we find that there is clearly no predictive relationship between the alkyne carbon distance (d) and the cyclization activation enthalpy ({$\Delta$}H{$\thermod$}) for monocyclic enediynes, Nicolaou's empirically determined ``critical range'' of 3.31-3.2 \AA, where spontaneous cyclization should occur at room temperature, should be extended to 3.4-2.9 \AA. However, ring strain effects may become more important than distance arguments. Dimethyl substitution increases the endothermicity of the Bergman reaction (by about 12 kcal mol-1). The cyclization of a nine-membered enediyne is only mildly endothermic; larger rings give larger endothermicities. The formation of final products via double hydrogen abstraction from 1,4-cyclohexadiene is highly exothermic. The exothermicity decreases with increasing ring size due to unfavorable H{$\cdot\cdot\cdot$}H repulsion in the products.},
  file = {/Users/dasirianni/Zotero/storage/RTC4T7YN/Schreiner - 1998 - Monocyclic Enediynes  Relationships between Ring .pdf;/Users/dasirianni/Zotero/storage/UJ8ZHI9T/ja973591a.html}
}

@incollection{schriber2022,
  title = {Building a {{Successful Computational Chemistry Laboratory}}},
  booktitle = {{{ACS Symposium Series}}},
  author = {Schriber, Jeffrey B. and Sirianni, Dominic A. and Flanagin, George and Parish, Carol A. and Miller, Bill R.},
  editor = {Parish, Carol A. and Hopkins, Todd A.},
  year = {2022},
  month = nov,
  volume = {1428},
  pages = {69--83},
  publisher = {{American Chemical Society}},
  address = {{Washington, DC}},
  doi = {10.1021/bk-2022-1428.ch005},
  urldate = {2023-02-03},
  isbn = {978-0-8412-9743-2 978-0-8412-9742-5},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/6Y92JDQ2/Schriber et al. - 2022 - Building a Successful Computational Chemistry Labo.pdf}
}

@incollection{schriber2022a,
  title = {Building a {{Successful Computational Chemistry Laboratory}}},
  booktitle = {{{ACS Symposium Series}}},
  author = {Schriber, Jeffrey B. and Sirianni, Dominic A. and Flanagin, George and Parish, Carol A. and Miller, Bill R.},
  editor = {Parish, Carol A. and Hopkins, Todd A.},
  year = {2022},
  month = nov,
  volume = {1428},
  pages = {69--83},
  publisher = {{American Chemical Society}},
  address = {{Washington, DC}},
  doi = {10.1021/bk-2022-1428.ch005},
  urldate = {2023-06-12},
  isbn = {978-0-8412-9743-2 978-0-8412-9742-5},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/HXPR8SJ2/Schriber et al. - 2022 - Building a Successful Computational Chemistry Labo.pdf}
}

@incollection{schriber2022b,
  title = {Building a {{Successful Computational Chemistry Laboratory}}},
  booktitle = {Physical {{Chemistry Research}} at {{Undergraduate Institutions}}: {{Innovative}} and {{Impactful Approaches}}, {{Volume}} 1},
  author = {Schriber, Jeffrey B. and Sirianni, Dominic A. and Flanagin, George and Parish, Carol A. and Miller, Bill R. III},
  year = {2022},
  month = nov,
  series = {{{ACS Symposium Series}}},
  volume = {1428},
  pages = {69--83},
  publisher = {{American Chemical Society}},
  doi = {10.1021/bk-2022-1428.ch005},
  urldate = {2023-06-12},
  abstract = {A tenure-track position at a primarily undergraduate university (PUI) is highly rewarding, but can also be stressful with many new obligations and responsibilities that faculty were not necessarily prepared for during their graduate studies or postdoctoral fellowships. In particular, PUI computational chemists are likely to be the only computational experts in their department, and thus may not have access to experienced mentors to offer advice on establishing and maintaining a successful research group specializing in computational chemistry. In this chapter, we offer faculty beginning a tenure-track position advice and guidance on how to setup a young research lab. We describe several important considerations that faculty must contemplate as they start their labs. Furthermore, we detail different likely scenarios that faculty might encounter based on varying levels of financial, technical, and administrative support at a PUI and how faculty should proceed with establishing a new lab based on their specific situation. Finally, we provide advice for new faculty on how to recruit and train new students, as well as other important decisions faculty must make when trying to build a productive research group. This chapter provides a clear list of the most important aspects of creating a new computational chemistry research group to help new tenure-track faculty get started and be successful in the short- and long-term.},
  chapter = {5},
  isbn = {978-0-8412-9743-2}
}

@incollection{schriber2022c,
  title = {Building a {{Successful Computational Chemistry Laboratory}}},
  booktitle = {Physical {{Chemistry Research}} at {{Undergraduate Institutions}}: {{Innovative}} and {{Impactful Approaches}}, {{Volume}} 1},
  author = {Schriber, Jeffrey B. and Sirianni, Dominic A. and Flanagin, George and Parish, Carol A. and Miller, Bill R. III},
  year = {2022},
  month = nov,
  series = {{{ACS Symposium Series}}},
  volume = {1428},
  pages = {69--83},
  publisher = {{American Chemical Society}},
  doi = {10.1021/bk-2022-1428.ch005},
  urldate = {2023-06-12},
  chapter = {5},
  isbn = {978-0-8412-9743-2}
}

@incollection{schroder2017,
  title = {Chapter 8 - {{The vdW-DF Family}} of {{Nonlocal Exchange-Correlation Functionals}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Schr{\"o}der, Elsebeth and Cooper, Valentino R and Berland, Kristian and Lundqvist, Bengt I and Hyldgaard, Per and Thonhauser, Timo},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {241--274},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00009-8},
  isbn = {978-0-12-809835-6},
  file = {/Users/dasirianni/Zotero/storage/56L7CEUM/69A18F27-BC91-4120-ABE9-8ECE5E9A23EA.pdf}
}

@article{schuler2016,
  title = {Reversible {{Bergman}} Cyclization by Atomic Manipulation},
  author = {Schuler, Bruno and Fatayer, Shadi and Mohn, Fabian and Moll, Nikolaj and Pavli{\v c}ek, Niko and Meyer, Gerhard and Pe{\~n}a, Diego and Gross, Leo},
  year = {2016},
  month = feb,
  pages = {1--5},
  publisher = {{Nature Publishing Group}},
  doi = {10.1038/nchem.2438},
  abstract = {Nature Chemistry 8, 220 (2016). doi:10.1038/nchem.2438},
  file = {/Users/dasirianni/Zotero/storage/3CSYHNQ3/1DC1AF2B-51A7-4905-8AFA-779CA403485E.pdf}
}

@article{scott2014,
  title = {Toward {{Accurate}} and {{Efficient Predictions}} of {{Entropy}} and {{Gibbs Free Energy}} of {{Adsorption}} of {{High Nitrogen Compounds}} on {{Carbonaceous Materials}}},
  author = {Scott, Andrea Michalkova and Gorb, Leonid and Burns, Elizabeth A and Yashkin, Sergey N and Hill, Frances C and Leszczynski, Jerzy},
  year = {2014},
  month = feb,
  journal = {J. Phys. Chem. C},
  pages = {140221110406006},
  doi = {10.1021/jp4121832},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/6YUEQYH3/J. Phys. Chem. C 2014 Scott.pdf}
}

@article{scott2019,
  title = {A {{Multireference Ab Initio Study}} of the {{Diradical Isomers}} of {{Pyrazine}}},
  author = {Scott, Thais and Nieman, Reed and Luxon, Adam and Zhang, Boyi and Lischka, Hans and Gagliardi, Laura and Parish, Carol A.},
  year = {2019},
  month = mar,
  journal = {J. Phys. Chem. A},
  volume = {123},
  number = {10},
  pages = {2049--2057},
  issn = {1089-5639, 1520-5215},
  doi = {10.1021/acs.jpca.8b12440},
  urldate = {2022-02-21},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/695FHSTT/Scott et al. - 2019 - A Multireference Ab Initio Study of the Diradical .pdf}
}

@article{scuseria1988,
  title = {An Efficient Reformulation of the Closed-Shell Coupled Cluster Single and Double Excitation ({{CCSD}}) Equations},
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}

@article{scuseria2010,
  title = {{{ROHF Theory Made Simple}}},
  author = {Scuseria, Gustavo E and Tsuchimochi, Takashi},
  year = {2010},
  month = aug,
  journal = {arXiv},
  pages = {1--5},
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}

@article{scutelnic2018,
  title = {The {{Structure}} of the {{Protonated Serine Octamer}}},
  author = {Scutelnic, Valeriu and Perez, Marta A S and Marianski, Mateusz and Warnke, Stephan and Gregor, Aurelien and Rothlisberger, Ursula and Bowers, Michael T and Baldauf, Carsten and {von Helden}, Gert and Rizzo, Thomas R and Seo, Jongcheol},
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  month = apr,
  journal = {J. Am. Chem. Soc.},
  pages = {jacs.8b02118--7},
  doi = {10.1021/jacs.8b02118},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/4KKGCL6K/997A2F84-727C-4A18-909D-E0573C091DD3.pdf;/Users/dasirianni/Zotero/storage/8U9PI6D4/997A2F84-727C-4A18-909D-E0573C091DD3.pdf}
}

@article{sears2003,
  title = {A Spin-Complete Version of the Spin-Flip Approach to Bond Breaking: {{What}} Is the Impact of Obtaining Spin Eigenfunctions?},
  shorttitle = {A Spin-Complete Version of the Spin-Flip Approach to Bond Breaking},
  author = {Sears, John S. and Sherrill, C. David and Krylov, Anna I.},
  year = {2003},
  month = may,
  journal = {The Journal of Chemical Physics},
  volume = {118},
  number = {20},
  pages = {9084--9094},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.1568735},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/B5RYPTWQ/Sears et al. - 2003 - A spin-complete version of the spin-flip approach .pdf}
}

@article{senn2009,
  title = {{{QM}}/{{MM Methods}} for {{Biomolecular Systems}}},
  author = {Senn, Hans Martin and Thiel, Walter},
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  journal = {Angew. Chem. Int. Ed.},
  volume = {48},
  number = {7},
  pages = {1198--1229},
  doi = {10.1002/anie.200802019},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/E77UMD2H/EC88CB2B-2E1F-4019-AF9F-E84C115A4521.pdf}
}

@article{severopereiragomes2012,
  title = {Quantum-Chemical Embedding Methods for Treating Local Electronic Excitations in Complex Chemical Systems},
  author = {Severo Pereira Gomes, Andr{\'e} and Jacob, Christoph R},
  year = {2012},
  journal = {Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.},
  volume = {108},
  pages = {222--56},
  doi = {10.1039/c2pc90007f},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/L2SVFYAC/1F5361BB-DFE7-4F5E-99DA-19B95807DFBA.pdf}
}

@article{shao2021,
  title = {{{GGA-Level Subsystem DFT Achieves Sub-kcal}}/Mol {{Accuracy Intermolecular Interactions}} by {{Mimicking Nonlocal Functionals}}},
  author = {Shao, Xuecheng and Mi, Wenhui and Pavanello, Michele},
  year = {2021},
  month = mar,
  journal = {arXiv:2103.15922 [cond-mat, physics:physics, physics:quant-ph]},
  eprint = {2103.15922},
  primaryclass = {cond-mat, physics:physics, physics:quant-ph},
  urldate = {2022-02-21},
  abstract = {The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\textbackslash "acker functional in the region of low density/high density gradient. This behavior is crucial when these functionals are employed in subsystem DFT simulations to approximate the nonadditive kinetic energy. We propose a GGA nonadditive kinetic energy functional which mimics the good behavior of nonlocal functionals retaining the computational complexity of typical semilocal functionals. The new functional reproduces Kohn-Sham DFT and benchmark CCSD(T) interaction energies of weakly interacting dimers in the S22-5 and S66 test sets with a mean absolute deviation well below 1 kcal/mol.},
  archiveprefix = {arxiv},
  keywords = {Condensed Matter - Materials Science,Physics - Chemical Physics,Physics - Computational Physics,Quantum Physics},
  file = {/Users/dasirianni/Zotero/storage/NLPHX99N/Shao et al. - 2021 - GGA-Level Subsystem DFT Achieves Sub-kcalmol Accu.pdf;/Users/dasirianni/Zotero/storage/Y9AZA83B/Shao et al. - 2021 - GGA-Level Subsystem DFT Achieves Sub-kcalmol Accu.pdf;/Users/dasirianni/Zotero/storage/GXY2FFKU/2103.html}
}

@article{sharada2014,
  title = {A Finite Difference {{Davidson}} Procedure to Sidestep Full {\emph{Ab Initio}} Hessian Calculation: {{Application}} to Characterization of Stationary Points and Transition State Searches},
  shorttitle = {A Finite Difference {{Davidson}} Procedure to Sidestep Full {\emph{Ab Initio}} Hessian Calculation},
  author = {Sharada, Shaama Mallikarjun and Bell, Alexis T. and {Head-Gordon}, Martin},
  year = {2014},
  month = apr,
  journal = {The Journal of Chemical Physics},
  volume = {140},
  number = {16},
  pages = {164115},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.4871660},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/2KDFRLHS/1.4871660.pdf;/Users/dasirianni/Zotero/storage/RA6MRI8K/Sharada et al. - 2014 - A finite difference Davidson procedure to sidestep.pdf}
}

@article{sharada2014a,
  title = {A Finite Difference {{Davidson}} Procedure to Sidestep Full Ab Initio Hessian Calculation: {{Application}} to Characterization of Stationary Points and Transition State Searches},
  shorttitle = {A Finite Difference {{Davidson}} Procedure to Sidestep Full Ab Initio Hessian Calculation},
  author = {Sharada, Shaama Mallikarjun and Bell, Alexis T. and {Head-Gordon}, Martin},
  year = {2014},
  month = apr,
  journal = {J. Chem. Phys.},
  volume = {140},
  number = {16},
  pages = {164115},
  publisher = {{American Institute of Physics}},
  issn = {0021-9606},
  doi = {10.1063/1.4871660},
  urldate = {2022-05-26},
  abstract = {The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddle points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.},
  file = {/Users/dasirianni/Zotero/storage/JW4PAFAF/Sharada et al. - 2014 - A finite difference Davidson procedure to sidestep.pdf}
}

@article{sharma2015,
  title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} 2dimer},
  author = {Sharma, Sandeep},
  year = {2015},
  month = jan,
  journal = {J. Chem. Phys.},
  volume = {142},
  number = {2},
  pages = {024107--7},
  doi = {10.1063/1.4905237},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/A7X9LB32/DF352891-555D-4193-963E-C28DCFADF2B1.pdf}
}

@article{shatruk2015,
  title = {Symmetry-Breaking Structural Phase Transitions in Spin Crossover Complexes},
  author = {Shatruk, Michael and Phan, Hoa and Chrisostomo, Bruno A and Suleimenova, Akmaral},
  year = {2015},
  month = apr,
  journal = {Coordination Chemistry Reviews},
  volume = {289--290},
  pages = {62--73},
  publisher = {{Elsevier B.V.}},
  doi = {10.1016/j.ccr.2014.09.018},
  abstract = {Coordination Chemistry Reviews, 289-290 (2015) 62-73. doi:10.1016/j.ccr.2014.09.018},
  file = {/Users/dasirianni/Zotero/storage/MX4NJ4JC/Coordination Chemistry Reviews 2015 Shatruk.pdf;/Users/dasirianni/Zotero/storage/TNGZG6SB/Coordination Chemistry Reviews 2015 Shatruk.pdf}
}

@article{sherrill,
  title = {An {{Introduction}} to {{Configuration Interaction Theory}}},
  author = {Sherrill, C David},
  pages = {1--58},
  file = {/Users/dasirianni/Zotero/storage/744HX9UA/2014 Sherrill.pdf}
}

@incollection{sherrill1999,
  title = {The {{Configuration Interaction Method}}: {{Advances}} in {{Highly Correlated Approaches}}},
  author = {Sherrill, C David and Schaefer III, Henry F},
  editor = {{Per-Olov L{\"o}wdin}, John R Sabin Michael C Zerner and Br{\"a}ndas, Erkki},
  year = {1999},
  pages = {143--269},
  publisher = {{Academic Press}},
  doi = {http://dx.doi.org/10.1016/S0065-3276(08)60532-8},
  abstract = {Abstract Highly correlated configuration interaction (CI) wavefunctions going beyond the simple singles and doubles (CISD) model space can provide very reliable potential energy surfaces, describe electronic excited states, and yield benchmark energies and molecular properties for use in calibrating more approximate methods. Unfortunately, such wavefunctions are also notoriously difficult to evaluate due to their extreme computational demands. The dimension of a full CI procedure, which represents the exact solution of the electronic Schr\"odinger equation for a fixed one-particle basis set, grows factorially with the number of electrons and basis functions. For very large configuration spaces, the number of CI coupling coefficients becomes prohibitively large to store on disk; these coefficients must be evaluated as needed in a so-called direct CI procedure. Work done by several groups since 1980 has focused on using Slater determinants rather than spin ( S \^ 2 ) eigenfunctions because coupling coefficients are easier to compute with the former. We review the fundamentals of the configuration interaction method and discuss various determinant-based CI algorithms. Additionally, we consider some applications of highly correlated CI methods.},
  file = {/Users/dasirianni/Zotero/storage/4CD8ALXU/C126F8C4-12FD-4DD6-A6D6-6F9273F307DA.pdf}
}

@incollection{sherrill2009,
  title = {Computations of {{Noncovalent}} {$\pi$} {{Interactions}}},
  booktitle = {Reviews in {{Computational Chemistry}}},
  author = {Sherrill, C David},
  year = {2009},
  pages = {1--38},
  publisher = {{John Wiley \& Sons, Ltd}},
  doi = {10.1002/9780470399545.ch1},
  abstract = {Summary This chapter contains sections titled: Introduction Challenges for Computing {$\pi$} Interactions Reducing Computational Cost Analysis Using Symmetry-Adapted Perturbation Theory Concluding Remarks Appendix: Extracting Energy Components from the SAPT2006 Program Acknowledgments References},
  isbn = {978-0-470-39954-5}
}

@article{sherrill2009a,
  title = {An {{Assessment}} of {{Theoretical Methods}} for {{Nonbonded Interactions}}: {{Comparison}} to {{Complete Basis Set Limit Coupled-Cluster Potential Energy Curves}} for the {{Benzene Dimer}}, the {{Methane Dimer}}, {{Benzene-Methane}}, and {{Benzene-H}}{\textsubscript{2}}{{S}}},
  author = {Sherrill, C David and Takatani, Tait and Hohenstein, Edward G},
  year = {2009},
  journal = {J. Phys. Chem. A},
  volume = {113},
  number = {38},
  pages = {10146--10159},
  doi = {10.1021/jp9034375},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/IVJHQAXX/J. Phys. Chem. A 2009 Sherrill.pdf;/Users/dasirianni/Zotero/storage/Y73XLPRB/J. Phys. Chem. A 2009 Sherrill.pdf}
}

@article{sherrill2012,
  title = {Energy {{Component Analysis}} of {$\pi$} {{Interactions}}},
  author = {Sherrill, C David},
  year = {2012},
  month = jun,
  journal = {Acc. Chem. Res.},
  volume = {46},
  number = {4},
  pages = {1020--1028},
  publisher = {{American Chemical Society}},
  doi = {10.1021/ar3001124},
  langid = {english}
}

@incollection{sherrill2016,
  title = {Quantum {{Mechanical Methods}} for {{Quantifying}} and {{Analyzing Non-Covalent Interactions}} and for {{Force-Field Development}}},
  booktitle = {Many-{{Body Effects}} and {{Electrostatics}} in {{Biomolecules}}},
  author = {Sherrill, C and Merz, Kenneth},
  year = {2016},
  month = mar,
  pages = {65--120},
  publisher = {{Pan Stanford}},
  address = {{Boca Raton, FL}},
  doi = {10.1201/b21343-5},
  isbn = {978-981-4613-92-7},
  file = {/Users/dasirianni/Zotero/storage/GXM6JNXY/7C79DB91-EFEA-4112-9EE1-DBF373AE31FA.pdf;/Users/dasirianni/Zotero/storage/SN6E8L2T/7C79DB91-EFEA-4112-9EE1-DBF373AE31FA.pdf}
}

@incollection{sherrill2017,
  title = {Chapter 4 - {{Wavefunction Theory Approaches}} to {{Noncovalent Interactions}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Sherrill, C David},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {137--168},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00005-0},
  isbn = {978-0-12-809835-6},
  file = {/Users/dasirianni/Zotero/storage/8393HQAQ/6C2B8411-ADAC-41C5-A854-616B8288B69C.pdf}
}

@incollection{sherrill2017a,
  title = {Chapter 4 - {{Wavefunction Theory Approaches}} to {{Noncovalent Interactions}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Sherrill, C David},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {137--168},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00005-0},
  isbn = {978-0-12-809835-6},
  file = {/Users/dasirianni/Zotero/storage/REQRHIC4/8371D61F-97BC-4937-B803-9DF38B78BAB6.pdf}
}

@article{shields2020,
  title = {Twenty Years of Exceptional Success: {{The}} Molecular Education and Research Consortium in Undergraduate Computational Chemistry ({{MERCURY}})},
  shorttitle = {Twenty Years of Exceptional Success},
  author = {Shields, George C.},
  year = {2020},
  journal = {International Journal of Quantum Chemistry},
  volume = {120},
  number = {20},
  pages = {e26274},
  issn = {1097-461X},
  doi = {10.1002/qua.26274},
  urldate = {2022-07-31},
  abstract = {The molecular education and research consortium in undergraduate computational chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer-reviewed publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of the physical science faculty at primarily undergraduate institutions. We have worked with over 1000 students on research projects since 2001, and 75\% of our undergraduate research students have been under-represented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM fields, and two-thirds are female and/or students of color. We have had more than 1600 attendees at 18 MERCURY conferences, including 111 invited speakers, 61 of whom have been female and/or faculty of color. In this paper, the research accomplishments, transformational outcomes, and scientific productivity of the MERCURY faculty are highlighted.},
  langid = {english},
  keywords = {consortium,diversity,females in STEM,high-impact practices,inclusion,MERCURY,NSF-MRI,scientific excellence,students of color in STEM,undergraduate research},
  file = {/Users/dasirianni/Zotero/storage/QRLN9MYK/Shields - 2020 - Twenty years of exceptional success The molecular.pdf;/Users/dasirianni/Zotero/storage/VFD6JG9K/qua.html}
}

@article{shiozaki2009,
  title = {Explicitly Correlated Combined Coupled-Cluster and Perturbation Methods},
  author = {Shiozaki, Toru and Valeev, Edward F and Hirata, So},
  year = {2009},
  journal = {J. Chem. Phys.},
  volume = {131},
  number = {4},
  pages = {044118},
  doi = {10.1063/1.3193463},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/3734G4P4/J. Chem. Phys. 2009 Shiozaki.pdf}
}

@article{siegbahn1980,
  title = {A {{Comparison}} of the {{Super-CI}} and the {{Newton-Raphson Scheme}} in the {{Complete Active Space SCF Method}}},
  author = {Siegbahn, {\relax PEM} and Heiberg, Anders and Roos, Bj{\"o}rn Olof and Levy, Bernard},
  year = {1980},
  journal = {Physica Scripta},
  volume = {21},
  pages = {323--327},
  file = {/Users/dasirianni/Zotero/storage/S2DEW9ZQ/Physica Scripta 1980 Siegbahn.pdf}
}

@article{siegbahn1981,
  title = {The Complete Active Space {{SCF}} ({{CASSCF}}) Method in a {{Newton}}\textendash{{Raphson}} Formulation with Application to the {{HNO}} Molecule},
  author = {Siegbahn, {\relax PEM} and Alml{\"o}f, J and Heiberg, Anders and Roos, Bj{\"o}rn Olof},
  year = {1981},
  journal = {The Journal of chemical \textbackslash ldots},
  volume = {74},
  number = {4},
  pages = {2384},
  doi = {10.1063/1.441359},
  abstract = {... Citation: The Journal of Chemical Physics 74, 2384 (1981); doi: 10.1063 / 1.441359 View online: http://dx.doi.org/ 10.1063 / 1.441359 View Table of Contents: http://scitation.aip.org/content/ aip/journal/jcp/74/4?ver=pdfcov Published by the AIP Publishing ...},
  file = {/Users/dasirianni/Zotero/storage/RH7L6RQJ/1981 Siegbahn.pdf}
}

@incollection{siegbahn1983,
  title = {The {{Direct CI Method}}},
  booktitle = {Methods in {{Computational Molecular Physics}}},
  author = {Siegbahn, Per E M},
  editor = {Diercksen, G H F and Wilson, S},
  year = {1983},
  pages = {189--207},
  publisher = {{Springer Netherlands}},
  address = {{Dordrecht}},
  doi = {10.1007/978-94-009-7200-1_7},
  isbn = {978-94-009-7200-1}
}

@book{silbey2004,
  title = {Physical {{Chemistry}}},
  shorttitle = {Physical {{Chemistry}}},
  author = {Silbey, Robert J and Alberty, Robert A and Bawendi, Moungi G},
  year = {2004},
  edition = {Fourth},
  publisher = {{Wiley}},
  address = {{Hoboken, NJ}},
  urldate = {2022-09-26},
  isbn = {978-0-471-21504-2},
  langid = {american},
  file = {/Users/dasirianni/Zotero/storage/XU6FEEAS/Physical+Chemistry,+4th+Edition-p-9780471215042.html}
}

@article{simon1996,
  title = {How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen?Bonded Dimers?},
  author = {lvia Simon, S and Duran, Miquel and Dannenberg, J J},
  year = {1996},
  month = dec,
  journal = {J. Chem. Phys.},
  volume = {105},
  number = {24},
  pages = {11024--11031},
  doi = {10.1063/1.472902},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5GYLXJK2/B509C110-32D8-4E92-8F00-68D7A698EE3F.pdf;/Users/dasirianni/Zotero/storage/XQFBYQAH/B509C110-32D8-4E92-8F00-68D7A698EE3F.pdf}
}

@article{simova2013,
  title = {Convergence of the {{Interaction Energies}} in {{Noncovalent Complexes}} in the {{Coupled-Cluster Methods Up}} to {{Full Configuration Interaction}}},
  author = {{\v S}imov{\'a}, Lucia and {\v R}ez{\'a}{\v c}, Jan and Hobza, Pavel},
  year = {2013},
  month = aug,
  journal = {J. Chem. Theory Comput.},
  volume = {9},
  number = {8},
  pages = {3420--3428},
  doi = {10.1021/ct4002762},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/AWLLRINT/J. Chem. Theory Comput. 2013 Šimová.pdf;/Users/dasirianni/Zotero/storage/BQHRY5ZT/J. Chem. Theory Comput. 2013 Šimová.pdf}
}

@article{sirianni2017,
  title = {Comparison of {{Explicitly Correlated Methods}} for {{Computing High-Accuracy Benchmark Energies}} for {{Noncovalent Interactions}}},
  author = {Sirianni, Dominic A and Burns, Lori A and Sherrill, C David},
  year = {2017},
  month = jan,
  journal = {J. Chem. Theory Comput.},
  volume = {13},
  number = {1},
  pages = {86--99},
  doi = {10.1021/acs.jctc.6b00797},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/F66ZA9ZG/901D4B91-16E3-4594-A6F1-CD49ABC22A29.pdf;/Users/dasirianni/Zotero/storage/WAMDVU6X/901D4B91-16E3-4594-A6F1-CD49ABC22A29.pdf}
}

@article{sirianni2018,
  title = {Assessment of {{Density Functional Methods}} for {{Geometry Optimization}} of {{Bimolecular}} van Der {{Waals Complexes}}},
  author = {Sirianni, Dominic A and Alenaizan, Asem and Cheney, Daniel L and Sherrill, C David},
  year = {2018},
  month = may,
  journal = {J. Chem. Theory Comput.},
  volume = {14},
  number = {6},
  pages = {3004--3013},
  publisher = {{American Chemical Society}},
  doi = {10.1021/acs.jctc.8b00114},
  file = {/Users/dasirianni/Zotero/storage/PIJFDAHX/5024EB4D-2732-4905-92B7-3EE7B7808877.pdf}
}

@article{sirianni2022,
  title = {The Influence of a Solvent Environment on Direct Non-Covalent Interactions between Two Molecules: {{A}} Symmetry-Adapted Perturbation Theory Study of Polarization Tuning of {$\pi$}\textendash{$\pi$} Interactions by Water},
  shorttitle = {The Influence of a Solvent Environment on Direct Non-Covalent Interactions between Two Molecules},
  author = {Sirianni, Dominic A. and Zhu, Xiao and Sitkoff, Doree F. and Cheney, Daniel L. and Sherrill, C. David},
  year = {2022},
  month = may,
  journal = {J. Chem. Phys.},
  volume = {156},
  number = {19},
  pages = {194306},
  publisher = {{American Institute of Physics}},
  issn = {0021-9606},
  doi = {10.1063/5.0087302},
  urldate = {2022-05-19},
  abstract = {High-level quantum chemical computations have provided significant insight into the fundamental physical nature of non-covalent interactions. These studies have focused primarily on gas-phase computations of small van der Waals dimers; however, these interactions frequently take place in complex chemical environments, such as proteins, solutions, or solids. To better understand how the chemical environment affects non-covalent interactions, we have undertaken a quantum chemical study of {$\pi$}\textendash{$\pi$} interactions in an aqueous solution, as exemplified by T-shaped benzene dimers surrounded by 28 or 50 explicit water molecules. We report interaction energies (IEs) using second-order M\o ller\textendash Plesset perturbation theory, and we apply the intramolecular and functional-group partitioning extensions of symmetry-adapted perturbation theory (ISAPT and F-SAPT, respectively) to analyze how the solvent molecules tune the {$\pi$}\textendash{$\pi$} interactions of the solute. For complexes containing neutral monomers, even 50 explicit waters (constituting a first and partial second solvation shell) change total SAPT IEs between the two solute molecules by only tenths of a kcal mol-1, while significant changes of up to 3~kcal mol-1 of the electrostatic component are seen for the cationic pyridinium\textendash benzene dimer. This difference between charged and neutral solutes is attributed to large non-additive three-body interactions within solvated ion-containing complexes. Overall, except for charged solutes, our quantum computations indicate that nearby solvent molecules cause very little ``tuning'' of the direct solute\textendash solute interactions. This indicates that differences in binding energies between the gas phase and solution phase are primarily indirect effects of the competition between solute\textendash solute and solute\textendash solvent interactions.},
  file = {/Users/dasirianni/Zotero/storage/4ITKMT8S/suppmat.pdf;/Users/dasirianni/Zotero/storage/PXSCKPJE/Sirianni et al. - 2022 - The influence of a solvent environment on direct n.pdf}
}

@article{slater2009,
  title = {{{MOLECULAR ENERGY LEVELS AND VALENCE BONDS}}},
  author = {Slater, J C},
  year = {2009},
  month = may,
  journal = {Phys. Rev.},
  volume = {38},
  pages = {1109},
  isbn = {0470531045},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/623RVVMS/020F7142-5FF3-446B-9960-18C8ECC894DD.pdf;/Users/dasirianni/Zotero/storage/MPC4YDXI/020F7142-5FF3-446B-9960-18C8ECC894DD.pdf}
}

@article{slipchenko2002,
  title = {Singlet-Triplet Gaps in Diradicals by the Spin-Flip Approach: {{A}} Benchmark Study},
  shorttitle = {Singlet-Triplet Gaps in Diradicals by the Spin-Flip Approach},
  author = {Slipchenko, Lyudmila V. and Krylov, Anna I.},
  year = {2002},
  month = sep,
  journal = {The Journal of Chemical Physics},
  volume = {117},
  number = {10},
  pages = {4694--4708},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.1498819},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/VUL8D23I/Slipchenko and Krylov - 2002 - Singlet-triplet gaps in diradicals by the spin-fli.pdf}
}

@article{smith,
  title = {Basis Set Convergence of the Post-{{CCSD}} ({{T}}) Contribution to Noncovalent Interaction Energies},
  author = {Smith, {\relax DGA} and Jankowski, P and of {chemical}, M Slawik Journal and {2014}},
  journal = {ACS Publications},
  doi = {10.1021/ct500347q},
  abstract = {We investigated the basis set convergence of high-order coupled-cluster interaction energy contributions for 21 small weakly bound complexes. By performing CCSDT (Q) calculations in at least the aug-cc-pVTZ basis set, and CCSDT calculations in at least aug-cc-pVQZ (aug- cc-pVTZ for one system), we found the convergence to be quite slow. In particular, the 6- 31G*(0.25) and 6-31G**(0.25, 0.15) bases advocated by Hobza et al.(J. Chem. Theory Comput. 2013, 9, 2151; ibid. 2013, 9, 3420) are unsuitable for the post-CCSD (T) effects \textbackslash ldots},
  file = {/Users/dasirianni/Zotero/storage/ES2FZN75/D7CB2BBE-1348-481C-823C-6FCC9F57F14E.pdf;/Users/dasirianni/Zotero/storage/ZGFXUN56/D7CB2BBE-1348-481C-823C-6FCC9F57F14E.pdf}
}

@article{smith2013,
  title = {Interactions between {{Methane}} and {{Polycyclic Aromatic Hydrocarbons}}: {{A High Accuracy Benchmark Study}}},
  author = {Smith, Daniel G A and Patkowski, Konrad},
  year = {2013},
  journal = {J. Chem. Theory Comput.},
  volume = {9},
  number = {1},
  pages = {370--389},
  doi = {10.1021/ct3008809},
  abstract = {Minimum energy structures and interaction energies are obtained for a series of polycyclic aromatic hydrocarbons (PAHs) interacting with a methane molecule. The PAHs include benzene, naphthalene, anthracene, phenanthrene, tetracene, pyrene, and coronene. Interaction energies are calculated using the highest level of theory and basis set available, that is, complete-basis-set extrapolated MP2 plus a conventional or explicitly correlated CCSD(T) correction in moderately sized basis sets. The results show that the singly coordinated minimum configuration observed earlier for benzene\textbackslash textminusmethane is no longer the global minimum one for naphthalene and larger PAHs. Instead, triply coordinated geometries are lower in energy. The global minimum structures for methane interacting with extended systems like graphene sheets and carbon nanotubes are likely to be triply coordinated as well. A variety of novel dispersion-including DFT approaches are compared against the wave-function-based benchmark potential energy curves. The top performer, the B3LYP functional combined with the -D3 dispersion correction, is then employed to calculate interaction energies for methane interacting with hexabenzocoronene and circumcoronene in order to estimate the methane adsorption energy on graphite. The delicate balance between dispersion and exchange in PAH\textbackslash textminusmethane interactions is elucidated using symmetry-adapted perturbation theory with a DFT description of monomers. The present study provides an important benchmark for the design and tuning of more approximate methods for an accurate description of hydrocarbon physisorption on carbon nanostructures.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/6WYYK9U4/J. Chem. Theory Comput. 2012 Smith.pdf;/Users/dasirianni/Zotero/storage/SX7CM7L8/J. Chem. Theory Comput. 2012 Smith.pdf}
}

@article{smith2014,
  title = {Highly {{Correlated Electronic Structure Calculations}} of the {{He-C}}{\textsubscript{3}} van Der {{Waals Complex}} and {{Collision-Induced Rotational Transitions}} of {{C}}{\textsubscript{3}}},
  author = {Smith, Daniel G A and Patkowski, Konrad and Trinh, Duy and Balakrishnan, N and Lee, Teck-Ghee and Forrey, Robert C and Yang, B H and Stancil, P C},
  year = {2014},
  month = feb,
  journal = {J. Phys. Chem. A},
  volume = {118},
  pages = {6351},
  doi = {10.1021/jp412048w},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/NXBU7JJR/J. Phys. Chem. A 2014 Smith.pdf}
}

@article{smith2014a,
  title = {Toward an {{Accurate Description}} of {{Methane Physisorption}} on {{Carbon Nanotubes}}},
  author = {Smith, Daniel G A and Patkowski, Konrad},
  year = {2014},
  month = jan,
  journal = {J. Phys. Chem. C},
  volume = {118},
  number = {1},
  pages = {544--550},
  doi = {10.1021/jp410826p},
  abstract = {We present a high-level ab initio investigation of the effects of model size and curvature on the exterior and interior binding energy of methane on single-walled carbon nanotubes . The interaction energies of methane with curved coronene were computed using complete ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/KV39I74N/J. Phys. Chem. C 2014 Smith.pdf}
}

@article{smith2015,
  title = {Benchmarking the {{CO 2Adsorption Energy}} on {{Carbon Nanotubes}}},
  author = {Smith, Daniel G A and Patkowski, Konrad},
  year = {2015},
  month = mar,
  journal = {J. Phys. Chem. C},
  volume = {119},
  number = {9},
  pages = {4934--4948},
  doi = {10.1021/jp512926n},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5UUJCGQZ/E340FDB7-AF10-4A41-B863-5F2B333D8ACD.pdf;/Users/dasirianni/Zotero/storage/HXN5N7KM/E340FDB7-AF10-4A41-B863-5F2B333D8ACD.pdf}
}

@article{smith2016,
  title = {Revised {{Damping Parameters}} for the {{D3 Dispersion Correction}} to {{Density Functional Theory}}},
  author = {Smith, Daniel G A and Burns, Lori A and Patkowski, Konrad and Sherrill, C David},
  year = {2016},
  month = may,
  journal = {J. Phys. Chem. Lett.},
  volume = {7},
  pages = {2197--2203},
  doi = {10.1021/acs.jpclett.6b00780},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/F47CRU5E/166A6C39-1A38-49DE-89DB-D8C97A03C6FD.pdf;/Users/dasirianni/Zotero/storage/X2WYV4CX/166A6C39-1A38-49DE-89DB-D8C97A03C6FD.pdf}
}

@article{smith2018,
  title = {{{Psi4NumPy}}: {{An Interactive Quantum Chemistry Programming Environment}} for {{Reference Implementations}} and {{Rapid Development}}},
  author = {Smith, Daniel G A and Burns, Lori A and Sirianni, Dominic A and Nascimento, Daniel R and Kumar, Ashutosh and James, Andrew M and Schriber, Jeffrey B and Zhang, Tianyuan and Zhang, Boyi and Abbott, Adam S and Berquist, Eric J and Lechner, Marvin H and Cunha, Leonardo A and Heide, Alexander G and Waldrop, Jonathan M and Takeshita, Tyler Y and Alenaizan, Asem and Neuhauser, Daniel and King, Rollin A and Simmonett, Andrew C and Turney, Justin M and Schaefer, Henry F and Evangelista, Francesco A and DePrince III, A Eugene and Crawford, T Daniel and Patkowski, Konrad and Sherrill, C David},
  year = {2018},
  month = may,
  journal = {J. Chem. Theory Comput.},
  pages = {1--8},
  publisher = {{American Chemical Society}},
  doi = {10.1021/acs.jctc.8b00286},
  file = {/Users/dasirianni/Zotero/storage/HFEMFAHI/AAA4AAE4-D87A-4375-9ABA-576523179235.pdf}
}

@article{smith2020,
  title = {{{PSI4}} 1.4: {{Open-source}} Software for High-Throughput Quantum Chemistry},
  shorttitle = {{{PSI4}} 1.4},
  author = {Smith, Daniel G. A. and Burns, Lori A. and Simmonett, Andrew C. and Parrish, Robert M. and Schieber, Matthew C. and Galvelis, Raimondas and Kraus, Peter and Kruse, Holger and Di Remigio, Roberto and Alenaizan, Asem and James, Andrew M. and Lehtola, Susi and Misiewicz, Jonathon P. and Scheurer, Maximilian and Shaw, Robert A. and Schriber, Jeffrey B. and Xie, Yi and Glick, Zachary L. and Sirianni, Dominic A. and O'Brien, Joseph Senan and Waldrop, Jonathan M. and Kumar, Ashutosh and Hohenstein, Edward G. and Pritchard, Benjamin P. and Brooks, Bernard R. and Schaefer, Henry F. and Sokolov, Alexander Yu. and Patkowski, Konrad and DePrince, A. Eugene and Bozkaya, U{\u g}ur and King, Rollin A. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
  year = {2020},
  month = may,
  journal = {J. Chem. Phys.},
  volume = {152},
  number = {18},
  pages = {184108},
  publisher = {{American Institute of Physics}},
  issn = {0021-9606},
  doi = {10.1063/5.0006002},
  urldate = {2022-05-09},
  abstract = {PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree\textendash Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.},
  file = {/Users/dasirianni/Zotero/storage/LR3H3S3W/Smith et al. - 2020 - PSI4 1.4 Open-source software for high-throughput.pdf}
}

@article{sokolov2016,
  title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
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  year = {2016},
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  number = {6},
  pages = {064102--12},
  doi = {10.1063/1.4941606},
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  file = {/Users/dasirianni/Zotero/storage/5Y3YQ22C/C55F7BE2-654C-4B5E-9BEC-4F95247DB51A.pdf}
}

@article{spackman2016,
  title = {Basis Set Convergence of {{CCSD}}({{T}}) Equilibrium Geometries Using a Large and Diverse Set of Molecular Structures},
  author = {Spackman, Peter R and Jayatilaka, Dylan and Karton, Amir},
  year = {2016},
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  number = {10},
  pages = {104101--11},
  doi = {10.1063/1.4962168},
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  file = {/Users/dasirianni/Zotero/storage/PSFWSLMT/C9717BC3-C52D-4458-A84C-94D9E531CB1F.pdf}
}

@article{starikov2014,
  title = {Spin Crossover in Monoadducts of {{Co}}({{Salen}}) with Pyridine and Imidazole: A Quantum Chemical Study},
  author = {Starikov, A G and Minkin, V I and Starikova, A A},
  year = {2014},
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  journal = {Struct Chem},
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  pages = {1865--1871},
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  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/W3UZEG3N/A3EE093D-927C-49A7-BE3F-ABACE9291FE5.pdf}
}

@article{steinmann2009,
  title = {Unified {{Inter-}} and {{Intramolecular Dispersion Correction Formula}} for {{Generalized Gradient Approximation Density Functional Theory}}},
  author = {Steinmann, Stephan N and Csonka, G{\'a}bor and Corminboeuf, Clemence},
  year = {2009},
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  journal = {J. Chem. Theory Comput.},
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  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/EUASDTIR/J. Chem. Theory Comput. 2009 Steinmann.pdf;/Users/dasirianni/Zotero/storage/RH7PDSL5/J. Chem. Theory Comput. 2009 Steinmann.pdf}
}

@article{steinmann2010,
  title = {A {{System-Dependent Density-Based Dispersion Correction}}},
  author = {Steinmann, Stephan N and Corminboeuf, Clemence},
  year = {2010},
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  journal = {J. Chem. Theory Comput.},
  volume = {6},
  number = {7},
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  doi = {10.1021/ct1001494},
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  file = {/Users/dasirianni/Zotero/storage/NDSSERER/J. Chem. Theory Comput. 2010 Steinmann.pdf}
}

@article{steinmann2011,
  title = {A Generalized-Gradient Approximation Exchange Hole Model for Dispersion Coefficients},
  author = {Steinmann, Stephan N and Corminboeuf, Clemence},
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  volume = {134},
  number = {4},
  pages = {044117},
  doi = {10.1063/1.3545985},
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  file = {/Users/dasirianni/Zotero/storage/9PQ7NTYF/J. Chem. Phys. 2011 Steinmann.pdf;/Users/dasirianni/Zotero/storage/R7TCF3DC/J. Chem. Phys. 2011 Steinmann.pdf}
}

@article{steinmann2011a,
  title = {Comprehensive {{Benchmarking}} of a {{Density-Dependent Dispersion Correction}}},
  author = {Steinmann, Stephan N and Corminboeuf, Clemence},
  year = {2011},
  month = nov,
  journal = {J. Chem. Theory Comput.},
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  number = {11},
  pages = {3567--3577},
  doi = {10.1021/ct200602x},
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  file = {/Users/dasirianni/Zotero/storage/9TNXN2IY/J. Chem. Theory Comput. 2011 Steinmann.pdf;/Users/dasirianni/Zotero/storage/URZ3K2SK/J. Chem. Theory Comput. 2011 Steinmann.pdf}
}

@article{stephens1994,
  title = {Ab {{Initio Calculation}} of {{Vibrational Absorption}} and {{Circular Dichroism Spectra Using Density Functional Force Fields}}},
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}

@article{stone2007,
  title = {Atom\textendash Atom Potentials from Ab Initio Calculations},
  author = {Stone, A J and Misquitta, A J},
  year = {2007},
  month = feb,
  journal = {International Reviews in Physical Chemistry},
  volume = {26},
  number = {1},
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  publisher = {{Taylor \& Francis Group}},
  doi = {10.1080/01442350601081931},
  abstract = {Recent developments in ab initio intermolecular perturbation theory, using density functional theory, have made it possible to calculate intermolecular interactions between organic molecules of 30 or more atoms routinely and accurately. Related methods can provide accurate distributed properties of such molecules (multipoles and polarizabilities). These developments open up new possibilities for accurate ab initio atom\textendash atom potentials, at a time when applications have raised new challenges, in that aspects of the interaction energy that were once ignored must now be accounted for. This review seeks to show how modern ab initio methods in intermolecular perturbation theory, and new methods for distributing molecular response properties, can be used to develop a new generation of atom\textendash atom potentials.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/JP7JHT4V/4ADE497C-805E-46A5-9970-E59BCA6FA129.pdf}
}

@book{stone2013,
  title = {The {{Theory}} of {{Intermolecular Forces}}},
  author = {Stone, Anthony},
  year = {2013},
  publisher = {{Oxford University Press}},
  doi = {10.1093/acprof:oso/9780199672394.001.0001},
  abstract = {The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical \textbackslash ldots},
  isbn = {978-0-19-967239-4},
  langid = {english}
}

@incollection{stone2017,
  title = {Chapter 1 - {{Physical Basis}} of {{Intermolecular Interactions}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Stone, Anthony J},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {3--26},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00002-5},
  isbn = {978-0-12-809835-6},
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}

@article{storer1995,
  title = {Class {{IV}} Charge Models: {{A}} New Semiempirical Approach in Quantum Chemistry},
  shorttitle = {Class {{IV}} Charge Models},
  author = {Storer, Joey W. and Giesen, David J. and Cramer, Christopher J. and Truhlar, Donald G.},
  year = {1995},
  month = feb,
  journal = {J Computer-Aided Mol Des},
  volume = {9},
  number = {1},
  pages = {87--110},
  issn = {1573-4951},
  doi = {10.1007/BF00117280},
  urldate = {2022-05-11},
  abstract = {We propose a new criterion for defining partial charges on atoms in molecules, namely that physical observables calculated from those partial charges should be as accurate as possible. We also propose a method to obtain such charges based on a mapping from approximate electronic wave functions. The method is illustrated by parameterizing two new charge models called AM1-CM1A and PM3-CM1P, based on experimental dipole moments and, respectively, on AM1 and PM3 semiempirical electronic wave functions. These charge models yield rms errors of 0.30 and 0.26 D, respectively, in the dipole moments of a set of 195 neutral molecules consisting of 103 molecules containing H, C, N and O, covering variations of multiple common organic functional groups, 68 fluorides, chlorides, bromides and iodides, 15 compounds containing H, C, Si or S, and 9 compounds containing C-S-O or C-N-O linkages. In addition, partial charges computed with this method agree extremely well with high-level ab initio calculations for both neutral compounds and ions. The CM1 charge models provide a more accurate point charge representation of the dipole moment than provided by most previously available partial charges, and they are far less expensive to compute.},
  langid = {english},
  keywords = {Atomic charges,Dipole moments,Electron density,Electrostatic potential fitting,Population analysis}
}

@article{stuyver2019,
  title = {Do {{Diradicals Behave Like Radicals}}?},
  author = {Stuyver, Thijs and Chen, Bo and Zeng, Tao and Geerlings, Paul and De Proft, Frank and Hoffmann, Roald},
  year = {2019},
  month = nov,
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  number = {21},
  pages = {11291--11351},
  issn = {0009-2665, 1520-6890},
  doi = {10.1021/acs.chemrev.9b00260},
  urldate = {2022-07-10},
  abstract = {This review sets out to understand the reactivity of diradicals and how that may differ from monoradicals. In the first part of the review, we delineate the electronic structure of a diradical with its two degenerate or nearly degenerate molecular orbitals, occupied by two electrons. A classification of diradicals based on whether or not the two SOMOs can be located on different sites of the molecule is useful in determining the ground state spin. Important is a delocalized to localized orbital transformation that interchanges ``closed-shell'' to ``open-shell'' descriptions. The resulting duality is useful in understanding the dual reactivity of singlet diradicals. In the second part of the review, we examine, with a consistent level of theory, activation energies of prototypical radical reactions (dimerization, hydrogen abstraction, and addition to ethylene) for representative organic diradicals and diradicaloids in their two lowest spin states. Differences and similarities in reactivity of diradicals vs monoradicals, based on either a localized or delocalized view, whichever is suitable, are then discussed. The last part of this review begins with an extensive, comparative, and critical survey of available measures of diradical character and ends with an analysis of the consequences of diradical character for selected diradicaloids.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/W28CXTQ9/Stuyver et al. - 2019 - Do Diradicals Behave Like Radicals.pdf}
}

@article{su2013,
  title = {Nanocarbons for the {{Development}} of {{Advanced Catalysts}}},
  author = {Su, Dang Sheng and Perathoner, Siglinda and Centi, Gabriele},
  year = {2013},
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  volume = {113},
  number = {8},
  pages = {5782--5816},
  doi = {10.1021/cr300367d},
  abstract = {Nanocarbon is a term increasingly used 1\textbackslash textminus 9 to indicate the broad range of carbon materials having a tailored nanoscale dimension and functional properties that significantly depend on their nanoscale features. CNT and graphene belong to this class of materials ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5NVHFGYN/Chem. Rev. 2013 Su.pdf;/Users/dasirianni/Zotero/storage/JBZ9TDQG/Chem. Rev. 2013 Su.pdf}
}

@article{sumida2012,
  title = {Carbon {{Dioxide Capture}} in {{Metal}}\textendash{{Organic Frameworks}}},
  author = {Sumida, Kenji and Rogow, David L and Mason, Jarad A and McDonald, Thomas M and Bloch, Eric D and Herm, Zoey R and Bae, Tae-Hyun and Long, Jeffrey R},
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}

@article{sun2017,
  title = {{{PySCF}}: {{The Python-based Simulations}} of {{Chemistry Framework}}},
  author = {Sun, Qiming and Berkelbach, Timothy C and Blunt, Nick S and Booth, George H and Guo, Sheng and Li, Zhendong and Liu, Junzi and McClain, James D and Sayfutyarova, Elvira R and Sharma, Sandeep and Wouters, Sebastian and Chan, Garnet Kin-Lic},
  year = {2017},
  month = mar,
  journal = {arXiv},
  pages = {1--35},
  abstract = {PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range of tools to support simulations of finite size systems, extended systems with periodic boundary conditions, low dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure easy of extensibility, PySCF uses the Python language to implement almost all its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran based quantum chemistry programs. In this paper we document the capabilities and design philosophy of the current version of the PySCF package.},
  file = {/Users/dasirianni/Zotero/storage/6RH8M5Y2/43E4B33A-1DBF-4E3F-B75E-C0A57E3CEDD7.pdf}
}

@article{sure2015,
  title = {Small {{Atomic Orbital Basis Set First-Principles Quantum Chemical Methods}} for {{Large Molecular}} and {{Periodic Systems}}: {{A Critical Analysis}} of {{Error Sources}}},
  author = {Sure, Rebecca and Brandenburg, Jan Gerit and Grimme, Stefan},
  year = {2015},
  month = nov,
  journal = {ChemistryOpen},
  pages = {n/a--n/a},
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}

@article{sylvetsky2016,
  title = {Toward a {{W4-F12}} Approach: {{Can}} Explicitly Correlated and Orbital-Based Ab Initio {{CCSD}}({{T}}) Limits Be Reconciled?},
  author = {Sylvetsky, Nitai and Peterson, Kirk A and Karton, Amir and Martin, Jan M L},
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  doi = {10.1063/1.4952410},
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}

@book{szabo1996,
  title = {Modern {{Quantum Mechanics}}: {{Introduction}} to {{Advanced Electronic Structure Theory}}},
  author = {Szabo, A and Ostlund, N S},
  year = {1996}
}

@book{szabo1996a,
  title = {Modern {{Quantum Chemistry}}},
  author = {Szabo, Attila and Ostlund, Neil S},
  year = {1996},
  month = jan,
  series = {Introduction to {{Advanced Electronic Structure Theory}}},
  publisher = {{Courier Corporation}},
  abstract = {This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.},
  isbn = {978-0-486-69186-2},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/7U2QUDEW/C2BCA1BC-6E92-4E62-96BC-CE82071CB33E.pdf;/Users/dasirianni/Zotero/storage/LDCNKIGK/C2BCA1BC-6E92-4E62-96BC-CE82071CB33E.pdf}
}

@article{szalay2012,
  title = {Multiconfiguration {{Self-Consistent Field}} and {{Multireference Configuration Interaction Methods}} and {{Applications}}},
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}

@incollection{szalewicz2005,
  title = {Intermolecular {{Interactions}} via {{Perturbation Theory}}: {{From Diatoms}} to {{Biomolecules}}},
  booktitle = {Intermolecular {{Forces}} and {{Clusters II}}},
  author = {Szalewicz, Krzysztof and Patkowski, Konrad and Jeziorski, Bogumil},
  year = {2005},
  pages = {43--117},
  publisher = {{Springer Berlin Heidelberg}},
  address = {{Berlin/Heidelberg}},
  doi = {10.1007/430_004},
  abstract = {Abstract This article is devoted to the most recent, ie taking place within the last few years, theoretical developments in the field of intermolecular interactions. The most important advancement during this time period was the creation of a new version of symmetry- ...},
  isbn = {3-540-28191-6},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/8XNALK3M/93BC9283-146B-41F3-B497-2C0C75D1D0D3.pdf;/Users/dasirianni/Zotero/storage/MSPQFAXP/93BC9283-146B-41F3-B497-2C0C75D1D0D3.pdf}
}

@article{takatani2007,
  title = {Performance of Spin-Component-Scaled {{M\o ller}}\textendash{{Plesset}} Theory ({{SCS-MP2}}) for Potential Energy Curves of Noncovalent Interactions},
  author = {Takatani, Tait and David Sherrill, C},
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  file = {/Users/dasirianni/Zotero/storage/H7TYWR9M/Phys. Chem. Chem. Phys. 2007 Takatani.pdf}
}

@article{takatsuka2008,
  title = {Minimax Approximation for the Decomposition of Energy Denominators in {{Laplace-transformed Mo$\not$ller}}\textendash{{Plesset}} Perturbation Theories},
  author = {Takatsuka, Akio and {Ten-no}, Seiichiro and Hackbusch, Wolfgang},
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  doi = {10.1063/1.2958921},
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  file = {/Users/dasirianni/Zotero/storage/9UD9KTC5/2BBA53B6-8288-4609-BCA5-D2EBC42F8D14.pdf}
}

@article{tanaka2002,
  title = {Methane Adsorption on Single-Walled Carbon Nanotube: A Density Functional Theory Model},
  author = {Tanaka, H and {El-Merraoui}, M and Steele, W A and Kaneko, K},
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  journal = {Chem. Phys. Lett.},
  volume = {352},
  number = {5-6},
  pages = {334--341},
  doi = {10.1016/S00

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