text:
id = {english},
  file = {/Users/dasirianni/Zotero/storage/X9DULMW7/Magers et al. - 2021 - PSI4EDUCATION Free and Open-Source Programing Act.pdf}
}

@article{mahadevi2016,
  title = {Cooperativity in {{Noncovalent Interactions}}},
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  pages = {cr500344e--51},
  doi = {10.1021/cr500344e},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/2MYFT7MK/6A3E640A-553A-4FB2-816B-84AE82904492.pdf}
}

@article{maier2017,
  title = {Measurement of {{Solvent OH}}-{$\pi$} {{Interactions Using}} a {{Molecular Balance}}},
  author = {Maier, Josef M. and Li, Ping and Vik, Erik C. and Yehl, Christopher J. and Strickland, Sharon M. S. and Shimizu, Ken D.},
  year = {2017},
  month = may,
  journal = {J. Am. Chem. Soc.},
  volume = {139},
  number = {19},
  pages = {6550--6553},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/jacs.7b02349},
  urldate = {2023-02-07},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/YKWLB728/Maier et al. - 2017 - Measurement of Solvent OH−π Interactions Using a M.pdf}
}

@article{maitra2016,
  title = {Perspective: {{Fundamental}} Aspects of Time-Dependent Density Functional Theory},
  author = {Maitra, Neepa T},
  year = {2016},
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  volume = {144},
  number = {22},
  pages = {220901--17},
  doi = {10.1063/1.4953039},
  langid = {english},
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}

@article{makarewicz2016,
  title = {Character of Intermolecular Interaction in Pyridine-Argon Complex: {{Ab}} Initio Potential Energy Surface, Internal Dynamics, and Interrelations between {{SAPT}} Energy Components},
  author = {Makarewicz, Jan and Shirkov, Leonid},
  year = {2016},
  month = may,
  journal = {J. Chem. Phys.},
  volume = {144},
  number = {20},
  pages = {204115--14},
  doi = {10.1063/1.4950955},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/PF4F6CZG/216FEDF7-0756-496C-8ECB-2EC30B19E9DA.pdf}
}

@misc{mallada2023,
  title = {Visualization of {$\pi$}-Hole in Molecules by Means of {{Kelvin}} Probe Force Microscopy},
  author = {Mallada, Benjamin and Ondr{\'a}{\v c}ek, Martin and Lamanec, Maximiliam and Gallardo, Aurelio and {Jim{\'e}nez-Mart{\'i}n}, Alejandro and de la Torre, Bruno and Hobza, Pavel and Jel{\'i}nek, Pavel},
  year = {2023},
  month = apr,
  publisher = {{ChemRxiv}},
  doi = {10.26434/chemrxiv-2023-gw0xn},
  urldate = {2023-07-06},
  abstract = {Submolecular charge distribution significantly affects the physical-chemical properties of molecules and their mutual interaction. One example is the presence of a {$\pi$}-electron-deficient cavity in halogen-substituted polyaromatic hydrocarbon compounds, the so-called {$\pi$}-holes, the existence of which was predicted theoretically, but the direct experimental observation is still missing. Here we present the resolution of the {$\pi$}-hole on a single molecule using the Kelvin probe force microscopy, which confirms the theoretical prediction of its existence. In addition, experimental measurements supported by theoretical calculations show the importance of {$\pi$}-holes in the process of adsorption of molecules on solid-state surfaces. This study expands our understanding of the {$\pi$}-hole systems and, at the same time, opens up possibilities for studying the influence of submolecular charge distribution on the chemical properties of molecules and their mutual interaction.},
  archiveprefix = {ChemRxiv},
  langid = {english},
  keywords = {halogen bonding,KPFM,nc-AFM,non-covalent,pi-hole,sigma-hole,STM},
  file = {/Users/dasirianni/Zotero/storage/PDM6CF9U/Mallada et al. - 2023 - Visualization of π-hole in molecules by means of K.pdf}
}

@article{manby2001,
  title = {The {{Poisson}} Equation in Density Fitting for the {{Kohn-Sham Coulomb}} Problem},
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}

@article{manby2012,
  title = {A {{Simple}}, {{Exact Density-Functional-Theory Embedding Scheme}}},
  author = {Manby, Frederick R and Stella, Martina and Goodpaster, Jason D and Miller III, Thomas F},
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}

@article{mann2008,
  title = {Optimizing the {{Photocurrent Efficiency}} of {{Dye-Sensitized Solar Cells}} through the {{Controlled Aggregation}} of {{Chalcogenoxanthylium Dyes}} on {{Nanocrystalline Titania Films}}},
  author = {Mann, Jonathan R and Gannon, Michael K and Fitzgibbons, Thomas C and Detty, Michael R and Watson, David F},
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}

@article{manohar2008,
  title = {A Noniterative Perturbative Triples Correction for the Spin-Flipping and Spin-Conserving Equation-of-Motion Coupled-Cluster Methods with Single and Double Substitutions},
  author = {Manohar, Prashant U. and Krylov, Anna I.},
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  number = {19},
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  publisher = {{American Institute of Physics}},
  issn = {0021-9606},
  doi = {10.1063/1.3013087},
  urldate = {2022-04-12},
  abstract = {A noniterative  {$\mathsl{N}$} 7 N7  triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented. The correction is derived by second-order perturbation treatment of the similarity-transformed CCSD Hamiltonian. The spin-conserving variant of the correction is identical to the triples correction of Piecuch and co-workers [Mol. Phys. 104, 2149 (2006)] derived within method-of-moments framework and is not size intensive. The spin-flip variant of the correction is size intensive. The performance of the correction is demonstrated by calculations of electronic excitation energies in methylene, nitrenium ion, cyclobutadiene, ortho-, meta-, and para-benzynes, 1,2,3-tridehydrobenzene, as well as C\textendash C bond breaking in ethane. In all cases except cyclobutadiene, the absolute values of the correction for energy differences were 0.1 eV or less. In cyclobutadiene, the absolute values of the correction were as large as 0.4 eV. In most cases, the correction reduced the errors against the benchmark values by about a factor of 2\textendash 3, the absolute errors being less than 0.04 eV.},
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}

@article{manzer2015,
  title = {Fast, Accurate Evaluation of Exact Exchange: {{The}} Occ-{{RI-K}} Algorithm},
  author = {Manzer, Samuel and Horn, Paul R and Mardirossian, Narbe and {Head-Gordon}, Martin},
  year = {2015},
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}

@article{manzer2016,
  title = {Fast {{Algorithms}} for {{Exact Exchange}}},
  author = {Manzer, Samuel},
  year = {2016},
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}

@article{mao2016,
  title = {Approaching the Basis Set Limit for {{DFT}} Calculations Using an Environment-Adapted Minimal Basis with Perturbation Theory: {{Formulation}}, Proof of Concept, and a Pilot Implementation},
  author = {Mao, Yuezhi and Horn, Paul R and Mardirossian, Narbe and {Head-Gordon}, Teresa and Skylaris, Chris-Kriton and {Head-Gordon}, Martin},
  year = {2016},
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  number = {4},
  pages = {044109--18},
  doi = {10.1063/1.4959125},
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  file = {/Users/dasirianni/Zotero/storage/44I26J43/F2CC1B24-2176-4FBC-B177-001FF2034ACF.pdf}
}

@article{mao2021,
  title = {Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular {{CO}} 2 Reduction Catalysts},
  shorttitle = {Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis},
  author = {Mao, Yuezhi and Loipersberger, Matthias and J.~Kron, Kareesa and S.~Derrick, Jeffrey and J.~Chang, Christopher and Mallikarjun~Sharada, Shaama and {Head-Gordon}, Martin},
  year = {2021},
  journal = {Chemical Science},
  volume = {12},
  number = {4},
  pages = {1398--1414},
  publisher = {{Royal Society of Chemistry}},
  doi = {10.1039/D0SC05327A},
  urldate = {2022-06-30},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/MUP8FRPD/Mao et al. - 2021 - Consistent inclusion of continuum solvation in ene.pdf;/Users/dasirianni/Zotero/storage/V9NJMV8U/d0sc05327a.html}
}

@article{marchetti2009,
  title = {Accurate {{Calculations}} of {{Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions}} and a {{Dispersion-Weighted MP2 Method}} \textbackslash dag},
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}

@article{mardirossian2014,
  title = {Exploring the Limit of Accuracy for Density Functionals Based on the Generalized Gradient Approximation: {{Local}}, Global Hybrid, and Range-Separated Hybrid Functionals with and without Dispersion Corrections},
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  number = {18},
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}

@article{mardirossian2015,
  title = {Mapping the Genome of Meta-Generalized Gradient Approximation Density Functionals: {{The}} Search for {{B97M-V}}},
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  year = {2015},
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  number = {7},
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  doi = {10.1063/1.4907719},
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}

@article{mardirossian2016,
  title = {\$\o mega\${{B97M-V}}: {{A}} Combinatorially Optimized, Range-Separated Hybrid, Meta-{{GGA}} Density Functional with {{VV10}} Nonlocal Correlation},
  author = {Mardirossian, Narbe and {Head-Gordon}, Martin},
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  number = {21},
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}

@article{mardirossian2016a,
  title = {Designing and {{Assessing Density Functionals}}},
  author = {Mardirossian, Narbe},
  year = {2016},
  month = may,
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}

@article{markley1988,
  title = {Attitude {{Determination}} Using {{Vector Observations}} and the {{Singular Value Decomposition}}},
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  volume = {36},
  number = {3},
  pages = {245--258},
  abstract = {A new method for finding the attitude matrix minimizing Wahba's loss function, based on the singular value decomposition of a 3x3 matrix, is presented. Equations are given for the covariance matrix of the attitude estimate, as well as for the eigenvalues and eigenvectors of this matrix, in terms of the singular value decomposition matrices. The singular value decomposition method is compared with Shuster's implementation of Davenport's q-method, which is more efficient than the new algorithm but does not give the eigenvalues and eigenvectors of the covariance matrix. These are often useful for analysis, since the maximum eigenvalue and its eigenvector give the magnitude and direction of the largest component of the attitude uncertainty.},
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}

@book{markley2014,
  title = {Fundamentals of Spacecraft Attitude Determination and Control},
  author = {Markley, F L and Crassidis, J L},
  year = {2014},
  publisher = {{Springer}},
  address = {{New York}},
  doi = {10.1007/978-1-4939-0801-1},
  abstract = {This text provides the fundamental concepts and mathematical basis for spacecraft attitude determination and control. It is intended to serve as both a textbook for undergraduate and graduate students and a reference guide for practicing professionals. A primary motivation of this text is to develop the theory of attitude determination from first principles to practical algorithms, because very few of the existing texts on spacecraft control treat spacecraft ...},
  isbn = {978-1-4939-0801-1},
  file = {/Users/dasirianni/Zotero/storage/E26UKQML/AFD812D6-1B6E-4AD4-AD2B-99D9B63F6172.pdf;/Users/dasirianni/Zotero/storage/TBQ8ZWQI/AFD812D6-1B6E-4AD4-AD2B-99D9B63F6172.pdf}
}

@article{marshall2011,
  title = {Dispersion-{{Weighted Explicitly Correlated Coupled-Cluster Theory}} [{{DW-CCSDT}}({{T}}**)-{{F12}}]},
  author = {Marshall, Michael S and Sherrill, C David},
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}

@article{marshall2011a,
  title = {Basis Set Convergence of the Coupled-Cluster Correction, {$\delta\$\_$}{{MP2}}\^{{CCSD}}({{T}})\$: {{Best}} Practices for Benchmarking Non-Covalent Interactions and the Attendant Revision of the {{S22}}, {{NBC10}}, {{HBC6}}, and {{HSG}} Databases},
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  number = {19},
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  abstract = {High-accuracy benchmark data sets have become a cornerstone for testing new theories, basis sets, and approximations in computational chemistry. As the field becomes more reliant on these high-quality test sets, a better understanding of their underlying errors is ...},
  langid = {english},
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}

@article{maurer2012,
  title = {Distance-Dependent {{Schwarz-based}} Integral Estimates for Two-Electron Integrals: {{Reliable}} Tightness vs. Rigorous Upper Bounds},
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}

@article{mebs2015,
  title = {Abrupt versus {{Gradual Spin-Crossover}} in {{Fe II}}(Phen) 2({{NCS}}) 2and {{Fe III}}(Dedtc) {{3Compared}} by {{X-ray Absorption}} and {{Emission Spectroscopy}} and {{Quantum-Chemical Calculations}}},
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  volume = {54},
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}

@incollection{mennucci2017,
  title = {Chapter 12 - {{Noncovalent Interactions}} and {{Environment Effects}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Mennucci, Benedetta},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
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}

@article{millward2005,
  title = {Metal\textbackslash{{textminusOrganic Frameworks}} with {{Exceptionally High Capacity}} for {{Storage}} of {{Carbon Dioxide}} at {{Room Temperature}}},
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}

@article{milovanovic2018,
  title = {New {{Insight}} into {{Uracil Stacking}} in {{Water}} from Ab {{Initio Molecular Dynamics}}},
  author = {Milovanovi{\'c}, Branislav and Koji{\'c}, Marko and Petkovi{\'c}, Milena and Etinski, Mihajlo},
  year = {2018},
  month = apr,
  journal = {J. Chem. Theory Comput.},
  pages = {acs.jctc.8b00139--12},
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}

@article{misquitta2003,
  title = {Dispersion {{Energy}} from {{Density-Functional Theory Description}} of {{Monomers}}},
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}

@article{misquitta2008,
  title = {Dispersion Energies for Small Organic Molecules: First Row Atoms},
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  volume = {106},
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}

@article{misquitta2010,
  title = {Dispersion Interactions between Semiconducting Wires},
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}

@article{mitroy2013,
  title = {Theory and Application of Explicitly Correlated {{Gaussians}}},
  author = {Mitroy, Jim and Bubin, Sergiy and Horiuchi, Wataru and Suzuki, Yasuyuki and Adamowicz, Ludwik and Cencek, Wojciech and Szalewicz, Krzysztof and Komasa, Jacek and Blume, D and Varga, K{\'a}lm{\'a}n},
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  publisher = {{American Physical Society}},
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  abstract = {The variational method complemented with the use of explicitly correlated Gaussian basis functions is one of the most powerful approaches currently used for calculating the properties of few-body systems. Despite its conceptual simplicity, the method offers great flexibility, high accuracy, and can be used to study diverse quantum systems, ranging from small atoms and molecules to light nuclei, hadrons, quantum dots, and Efimov systems. The basic theoretical foundations are discussed, recent advances in the applications of explicitly correlated Gaussians in physics and chemistry are reviewed, and the strengths and weaknesses of the explicitly correlated Gaussians approach are compared with other few-body techniques.},
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}

@article{miyamoto1992,
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  abstract = {Abstract An analytical algorithm, called SETTLE, for resetting the positions and velocities to satisfy the holonomic constraints on the rigid water model is presented. This method is still based on the Cartesian coordinate system and can be used in place of SHAKE and RATTLE. We implemented this algorithm in the SPASMS package of molecular mechanics and dynamics. Several series of molecular dynamics simulations were carried out to examine the performance of the new algorithm in comparison with the original RATTLE method. It was found that SETTLE is of higher accuracy and is faster than RATTLE with reasonable tolerances by three to nine times on a scalar machine. Furthermore, the performance improvement ranged from factors of 26 to 98 on a vector machine since the method presented is not iterative. \textcopyright{} 1992 by John Wiley \{\&\vphantom\}}
}

@article{mller1934,
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@article{mo2013,
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@article{mobley2007,
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@article{munusamy2013,
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@incollection{naray-szabo2012,
  title = {Protein {{Modeling}}},
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  abstract = {Abstract Proteins play a crucial role in biological processes, therefore, understanding their structure and function is very important. In this chapter we give an overview on computer models of proteins. First we treat both major experimental structure determination methods ...},
  isbn = {978-94-007-0710-8},
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}

@article{naray-szabo2017,
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  abstract = {Molecular recognition is a key process in non-covalent interactions, which determines, among others, host-guest complexation, drug action and protein-protein interaction. A simple and attractive for- mulation is the lock-and-key analogy defining the host as a lock accommodating the guest as a key. We stress three major aspects of molecular recognition, determining both complementarity between host and guest and similarity within a group of guest molecules. These aspects are: steric, i.e. maximization of close contacts, electrostatic, i.e. maximization of electrostatic attraction between host and guest, as well as hydrophobic, i.e. avoiding hydrophobic hydration, which can be reached by the maximization of apolar contacts between interacting molecules. Some examples are presented from our laboratory: the complexes of acylaminoacyl peptidase with small peptides, the effect of heparin binding on inhibitory potency of C1- inhibitor as well as small-molecule ligand binding to prolyl oligopeptidase and calmodulin.},
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}

@article{nascimento2018,
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}

@article{nattino2014,
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}

@article{navalon2014,
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@article{neugebauer2005,
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@article{niehaus2009,
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@article{niklasson2016,
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  abstract = {Abstract: We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including ...},
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}

@article{niwa2010,
  title = {Quantum {{Yields}} and {{Kinetics}} of the {{Firefly Bioluminescence Reaction}} of {{Beetle Luciferases}}},
  author = {Niwa, Kazuki and Ichino, Yoshiro and Kumata, Shiho and Nakajima, Yoshihiro and Hiraishi, Yoshihiro and Kato, Dai-ichiro and Viviani, Vadim R. and Ohmiya, Yoshihiro},
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  abstract = {Quantum yields of firefly bioluminescence reactions were determined for beetle luciferases from the three main families of luminous beetles emitting different bioluminescence colors. Quantum yield (QY) was significantly correlated with luminescence spectrum. The green light-emitting luciferase of the Brazilian click beetle, Pyrearinus termitilluminans, whose luminescence spectrum had the shortest peak wavelength of all the luciferases investigated, had the highest QY (0.61). Mutant analyses of active site-substituted Pyrocoelia miyako luciferases showed that, although kcat was decreased by the mutations, the QY was not significantly affected.},
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}

@article{norman2003,
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@article{ohnishi2016,
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@article{okiyama2010,
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@article{okrasinski2014,
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@article{omalley2016,
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@article{orcid:0000-0001-6905-61742018,
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@article{orcid:0000-0002-1868-85232018,
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@article{orcid:0000-0002-6391-66012019,
  title = {Projector-{{Based Embedding Eliminates Density Functional Dependence}} for {{QM}}/{{MM Calculations}} of {{Reactions}} in {{Enzymes}} and {{Solution}}},
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@article{orcid:0000-0002-9642-83992018,
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@article{otero-de-la-roza2016,
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}

@article{paenurk2022,
  title = {Simple and Efficient Visualization of Aromaticity: Bond Currents Calculated from {{NICS}} Values},
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  publisher = {{The Royal Society of Chemistry}},
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  urldate = {2022-03-14},
  abstract = {Aromaticity is a fundamental concept in chemistry, underpinning the properties and reactivity of many organic compounds and materials. The ability to easily and accurately discern aromatic behavior is key to leveraging it as a design element, yet most aromaticity metrics struggle to combine accurate quantitative evaluation, intuitive interpretability, and user-friendliness. We introduce a new method, NICS2BC, which uses simple and inexpensive NICS calculations to generate information-rich and easily-interpreted bond-current graphs. We test the quantitative and qualitative characterizations afforded by NICS2BC for a selection of molecules of varying structural and electronic complexity, to demonstrate its accuracy and ease of analysis. Moreover, we show that NICS2BC successfully identifies ring-current patterns in molecules known to be difficult cases to interpret with NICS and enables deeper understanding of local aromaticity trends, demonstrating that our method adds additional insight.},
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}

@article{paesani2009,
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}

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@article{papajak2009,
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@article{papajak2011,
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@article{parker2014,
  title = {Levels of Symmetry Adapted Perturbation Theory ({{SAPT}}). {{I}}. {{Efficiency}} and Performance for Interaction Energies},
  author = {Parker, Trent M and Burns, Lori A and Parrish, Robert M and Ryno, Alden G and Sherrill, C David},
  year = {2014},
  month = mar,
  journal = {J. Chem. Phys.},
  volume = {140},
  number = {9},
  pages = {094106},
  doi = {10.1063/1.4867135},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/LRA4ILJU/J. Chem. Phys. 2014 Parker.pdf;/Users/dasirianni/Zotero/storage/XYPG4Z77/J. Chem. Phys. 2014 Parker.pdf}
}

@article{parkkinen2014,
  title = {Configurational {{Entropy}} in {{Ice Nanosystems}}: {{Tools}} for {{Structure Generation}} and {{Screening}}},
  author = {Parkkinen, P and Riikonen, S and Halonen, L},
  year = {2014},
  month = feb,
  journal = {J. Chem. Theory Comput.},
  pages = {140214161309008},
  doi = {10.1021/ct400931p},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/K6SQXWTM/J. Chem. Theory Comput. 2014 Parkkinen.pdf}
}

@article{parrish2012,
  title = {Tensor Hypercontraction. {{II}}. {{Least-squares}} Renormalization},
  author = {Parrish, Robert M and Hohenstein, Edward G and Mart{\'i}nez, Todd J and Sherrill, C David},
  year = {2012},
  journal = {J. Chem. Phys.},
  volume = {137},
  number = {22},
  pages = {224106},
  doi = {10.1063/1.4768233},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/2Q3BHQB5/J. Chem. Phys. 2012 Parrish.pdf;/Users/dasirianni/Zotero/storage/4JKJTHJ4/J. Chem. Phys. 2012 Parrish.pdf}
}

@article{parrish2014,
  title = {Spatial Assignment of Symmetry Adapted Perturbation Theory Interaction Energy Components: {{The}} Atomic {{SAPT}} Partition},
  author = {Parrish, Robert M and Sherrill, C David},
  year = {2014},
  month = jul,
  journal = {J. Chem. Phys.},
  volume = {141},
  number = {4},
  pages = {044115--22},
  doi = {10.1063/1.4889855},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/HWBSSJLP/BB73DB96-94C6-4DF8-A04F-AE21F76F0F28.pdf}
}

@article{parrish2014a,
  title = {Chemical {{Assignment}} of {{Symmetry-Adapted Perturbation Theory Interaction Energy Components}}: {{The Functional-Group SAPT Partition}}},
  author = {Parrish, Robert M and Parker, Trent M and Sherrill, C David},
  year = {2014},
  month = oct,
  journal = {J. Chem. Theory Comput.},
  volume = {10},
  number = {10},
  pages = {4417--4431},
  doi = {10.1021/ct500724p},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/3LKN894X/E9FA3755-D012-4F30-9F7F-D9AE27FBA3BA.pdf}
}

@article{parrish2014b,
  title = {Chemical {{Assignment}} of {{Symmetry-Adapted Perturbation Theory Interaction Energy Components}}: {{The Functional-Group SAPT Partition}}},
  author = {Parrish, Robert M and Parker, Trent M and Sherrill, C David},
  year = {2014},
  month = oct,
  journal = {J. Chem. Theory Comput.},
  volume = {10},
  number = {10},
  pages = {4417--4431},
  doi = {10.1021/ct500724p},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/JASMM7LD/8DA0582F-3B11-4C16-87DA-A5E4CACD5D06.pdf;/Users/dasirianni/Zotero/storage/UWYIFWNJ/8DA0582F-3B11-4C16-87DA-A5E4CACD5D06.pdf}
}

@phdthesis{parrish2015,
  title = {{{RANK REDUCTION APPROACHES IN ELECTRONIC STRUCTURE THEORY}}},
  author = {Parrish, Robert M},
  year = {2015},
  month = may,
  file = {/Users/dasirianni/Zotero/storage/UXVTJ237/0067F887-F99F-421E-923C-0119A11A3A28.pdf}
}

@article{parrish2015a,
  title = {Communication: {{Practical}} Intramolecular Symmetry Adapted Perturbation Theory via {{Hartree-Fock}} Embedding},
  author = {Parrish, Robert M and Gonthier, J{\'e}r{\^o}me F and Corminboeuf, Clemence and Sherrill, C David},
  year = {2015},
  month = aug,
  journal = {J. Chem. Phys.},
  volume = {143},
  number = {5},
  pages = {051103--6},
  doi = {10.1063/1.4927575},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/8E5TC5AE/85CED135-0421-4A2A-A019-AD3C9E5A7501.pdf}
}

@article{parrish2015b,
  title = {Communication: {{Practical}} Intramolecular Symmetry Adapted Perturbation Theory via {{Hartree-Fock}} Embedding},
  author = {Parrish, Robert M and Gonthier, J{\'e}r{\^o}me F and Corminboeuf, Clemence and Sherrill, C David},
  year = {2015},
  month = aug,
  journal = {J. Chem. Phys.},
  volume = {143},
  number = {5},
  pages = {051103--6},
  doi = {10.1063/1.4927575},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/WSKWQDSD/9DD68EA3-5E2D-475F-9160-2E2018760DFD.pdf}
}

@article{parrish2016,
  title = {``{{Balancing}}'' the {{Block Davidson}}\textendash{{Liu Algorithm}}},
  author = {Parrish, Robert M and Hohenstein, Edward G and Mart{\'i}nez, Todd J},
  year = {2016},
  month = jun,
  journal = {J. Chem. Theory Comput.},
  pages = {acs.jctc.6b00459--5},
  doi = {10.1021/acs.jctc.6b00459},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/Z2IPTR68/55349BD7-3E5C-4274-91E8-6E095E4727C3.pdf}
}

@article{parrish2017,
  title = {The {{Surprising Importance}} of {{Peptide Bond Contacts}} in {{Drug}}\textendash{{Protein Interactions}}},
  author = {Parrish, Robert M. and Sitkoff, Doree F. and Cheney, Daniel L. and Sherrill, C. David},
  year = {2017},
  journal = {Chemistry \textendash{} A European Journal},
  volume = {23},
  number = {33},
  pages = {7887--7890},
  issn = {1521-3765},
  doi = {10.1002/chem.201701031},
  urldate = {2023-06-19},
  abstract = {The study of noncovalent interactions, notably including drug\textendash protein binding, relies heavily on the language of localized functional group contacts: hydrogen bonding, {$\pi$}\textendash{$\pi$} interactions, CH\textendash{$\pi$} contacts, halogen bonding, etc. Applying the state-of-the-art functional group symmetry-adapted perturbation theory (F-SAPT) to an important question of chloro versus methyl aryl substitution in factor Xa inhibitor drugs, we find that a localized contact model provides an incorrect picture for the origin of the enhancement of chloro-containing ligands. Instead, the enhancement is found to originate from many intermediate-range contacts distributed throughout the binding pocket, particularly including the peptide bonds in the protein backbone. The contributions from these contacts are primarily electrostatic in nature, but require ab initio computations involving nearly the full drug\textendash protein pocket system to be accurately quantified.},
  langid = {english},
  keywords = {ab initio calculations,drug design,noncovalent interactions,peptides},
  file = {/Users/dasirianni/Zotero/storage/882BJH93/Chemistry A European J - 2017 - Parrish - The Surprising Importance of Peptide Bond Contacts in Drug Protein Interactions.pdf;/Users/dasirianni/Zotero/storage/GMAJBK82/Parrish et al. - 2017 - The Surprising Importance of Peptide Bond Contacts.pdf;/Users/dasirianni/Zotero/storage/4WBNGJLS/chem.html}
}

@article{parrish2018,
  title = {Large-{{Scale Functional Group Symmetry-Adapted Perturbation Theory}} on {{Graphical Processing Units}}},
  author = {Parrish, Robert M and Thompson, Keiran C and Mart{\'i}nez, Todd J},
  year = {2018},
  month = feb,
  journal = {J. Chem. Theory Comput.},
  volume = {14},
  number = {3},
  pages = {1737--1753},
  doi = {10.1021/acs.jctc.7b01053},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/4DSUZ5CU/3196B62A-C95F-40A1-B7CF-5C5F9E8E4FBC.pdf;/Users/dasirianni/Zotero/storage/YTSWGEE2/3196B62A-C95F-40A1-B7CF-5C5F9E8E4FBC.pdf}
}

@article{pastore2016,
  title = {Interfacial Charge Separation and Photovoltaic Efficiency in {{Fe}}(Ii)\&\#x2013;Carbene Sensitized Solar Cells},
  author = {Pastore, Mariachiara and Duchanois, Thibaut and Liu, Li and Monari, Antonio and Assfeld, Xavier and Haacke, Stefan and Gros, Philippe C},
  year = {2016},
  month = oct,
  journal = {Phys. Chem. Chem. Phys.},
  volume = {18},
  number = {40},
  pages = {28069--28081},
  publisher = {{Royal Society of Chemistry}},
  doi = {10.1039/c6cp05535d},
  abstract = {Physical Chemistry Chemical Physics (2016), 18, 28069-28081, doi:10.1039/c6cp05535d},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/APLJ4LY5/C7B83533-D700-4C31-882E-FADD31A44C61.pdf}
}

@phdthesis{patkowski,
  title = {Regularization of the {{Coulomb Potential}} and the {{Convergence}} of {{Perturbation Theory}} for {{Intermolecular Forces}}},
  author = {Patkowski, Konrad},
  file = {/Users/dasirianni/Zotero/storage/QVSA4V32/6D847039-3379-42AB-8510-67D2D9357034.pdf}
}

@article{patkowski2001,
  title = {Convergence Behavior of the Symmetry-Adapted Perturbation Theory for States Submerged in {{Pauli}} Forbidden Continuum},
  author = {Patkowski, Konrad and Korona, Tatiana and Jeziorski, Bogumil},
  year = {2001},
  journal = {J. Chem. Phys.},
  volume = {115},
  number = {3},
  pages = {1137--17},
  doi = {10.1063/1.1379330},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/8QR67BRU/B375B947-53DC-4D13-81F1-81D25AD90CED.pdf}
}

@article{patkowski2006,
  title = {Third-Order Interactions in Symmetry-Adapted Perturbation Theory},
  author = {Patkowski, Konrad and Szalewicz, Krzysztof and Jeziorski, Bogumil},
  year = {2006},
  journal = {J. Chem. Phys.},
  volume = {125},
  number = {15},
  pages = {154107},
  doi = {10.1063/1.2358353},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/S9ZEUWJ5/J. Chem. Phys. 2006 Patkowski.pdf}
}

@article{patkowski2007,
  title = {Frozen Core and Effective Core Potentials in Symmetry-Adapted Perturbation Theory},
  author = {Patkowski, Konrad and Szalewicz, Krzysztof},
  year = {2007},
  month = oct,
  journal = {J. Chem. Phys.},
  volume = {127},
  number = {16},
  pages = {164103--18},
  doi = {10.1063/1.2784391},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/UL2C9PGH/CE69199D-0926-4A19-A033-24FFF643B34F.pdf}
}

@article{patkowski2010,
  title = {Orbital Relaxation and the Third-Order Induction Energy in Symmetry-Adapted Perturbation Theory},
  author = {Patkowski, Konrad and Szalewicz, Krzysztof and Jeziorski, Bogumil},
  year = {2010},
  month = apr,
  journal = {Theor. Chem. Acc.},
  volume = {127},
  number = {3},
  pages = {211--221},
  publisher = {{Springer-Verlag}},
  doi = {10.1007/s00214-010-0748-0},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/SRG9WCRJ/Theor. Chem. Acc. 2010 Patkowski.pdf;/Users/dasirianni/Zotero/storage/WECUQIBU/Theor. Chem. Acc. 2010 Patkowski.pdf}
}

@article{patkowski2012,
  title = {On the Accuracy of Explicitly Correlated Coupled-Cluster Interaction Energies \textemdash{} Have Orbital Results Been Beaten Yet?},
  author = {Patkowski, Konrad},
  year = {2012},
  journal = {J. Chem. Phys.},
  volume = {137},
  number = {3},
  pages = {034103},
  doi = {10.1063/1.4734597},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/LA876QZJ/J. Chem. Phys. 2012 Patkowski.pdf}
}

@article{patkowski2013,
  title = {Basis Set Converged Weak Interaction Energies from Conventional and Explicitly Correlated Coupled-Cluster Approach},
  author = {Patkowski, Konrad},
  year = {2013},
  journal = {J. Chem. Phys.},
  volume = {138},
  number = {15},
  pages = {154101},
  doi = {10.1063/1.4800981},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5D2KIUJW/J. Chem. Phys. 2013 Patkowski-3.pdf;/Users/dasirianni/Zotero/storage/YPD34B2R/J. Chem. Phys. 2013 Patkowski-3.pdf}
}

@article{patkowski2019,
  title = {Recent Developments in Symmetry-Adapted Perturbation Theory},
  author = {Patkowski, Konrad},
  year = {2019},
  month = nov,
  journal = {WIREs Comput. Mol. Sci.},
  volume = {119},
  pages = {123401--47},
  publisher = {{John Wiley \& Sons, Ltd (10.1111)}},
  doi = {10.1002/wcms.1452},
  abstract = {Most important concepts reviewed in this work, shaped into a noncovalently interacting complex.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/AHKRYGDX/B806D960-546C-4D39-9116-EFDEBD342526.pdf;/Users/dasirianni/Zotero/storage/ELEZQINV/B806D960-546C-4D39-9116-EFDEBD342526.pdf}
}

@article{paulsen2013,
  title = {Progress in {{Electronic Structure Calculations}} on {{Spin-Crossover Complexes}}},
  author = {Paulsen, Hauke and Sch{\"u}nemann, Volker and Wolny, Juliusz A},
  year = {2013},
  month = jan,
  journal = {Eur. J. Inorg. Chem.},
  volume = {2013},
  number = {5-6},
  pages = {628--641},
  publisher = {{WILEY-VCH Verlag}},
  doi = {10.1002/ejic.201201289},
  abstract = {Spin-crossover (SCO) complexes are an ongoing challenge to quantum chemistry due to the delicate balance of their electronic and entropic contributions to the adiabatic enthalpy difference between the...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/FQPEU5MX/522A1755-FA93-40E8-AF2E-0F8022CA4A53.pdf;/Users/dasirianni/Zotero/storage/ZD8HZ8ET/522A1755-FA93-40E8-AF2E-0F8022CA4A53.pdf}
}

@article{pennifold2017,
  title = {Correcting Density-Driven Errors in Projection-Based Embedding},
  author = {Pennifold, Robert R C and Bennie, Simon J and Miller III, Thoas F and Manby, Frederick R},
  year = {2017},
  month = mar,
  journal = {J. Chem. Phys.},
  volume = {146},
  pages = {084113},
  doi = {10.1063/1.4974929},
  abstract = {Projection-based embedding provides a simple and numerically robust framework for multiscale wavefunction-in-density-functional-theory (WF-in-DFT) calculations. The approach works well when the approximate DFT is sufficiently accurate to describe the energetics of the low-level subsystem and the coupling between subsystems. It is also necessary that the low-level DFT produces a qualitatively reasonable description of the total density, and in this work, we study model systems where delocalization error prevents this from being the case. We find substantial errors in embedding calculations on open-shell doublet systems in which self-interaction errors cause spurious delocalization of the singly occupied orbital. We propose a solution to this error by evaluating the DFT energy using a more accurate self-consistent density, such as that of Hartree-Fock (HF) theory. These so-called WF-in-(HF-DFT) calculations show excellent convergence towards full-system wavefunction calculations.},
  file = {/Users/dasirianni/Zotero/storage/IEDHINPS/28B7C244-9C0F-4775-A9BE-DB3E38506E41.pdf}
}

@article{perdew1986,
  title = {Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas},
  author = {Perdew, John P},
  year = {1986},
  journal = {Phys. Rev. B.},
  volume = {33},
  number = {12},
  pages = {8822--8824},
  doi = {10.1103/PhysRevB.33.8822},
  abstract = {Langreth and Mehl (LM) and co-workers have developed a useful spin- density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways:(1) The natural separation between exchange and correlation is made, so that the ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/9RH5NQ99/Phys. Rev. B. 1986 Perdew.pdf;/Users/dasirianni/Zotero/storage/LAKGXT76/Phys. Rev. B. 1986 Perdew.pdf}
}

@article{perdew1996,
  title = {Rationale for Mixing Exact Exchange with Density Functional Approximations},
  author = {Perdew, John P and Ernzerhof, Matthais and Burke, Kieron},
  year = {1996},
  journal = {J. Chem. Phys.},
  volume = {105},
  number = {22},
  pages = {9982--9985},
  abstract = {Density functional approximations for the exchange-correlation energy Exc of an electronic system are often improved by admixing some exact exchange E : E EDFA 1/n E EDFA . This x xc xc x x procedure is justified when the error in EDFA arises from the 0 or exchange end of the xc coupling-constant integral 1 d EDFA . We argue that the optimum integer n is approximately the 0 xc, lowest order of Go{\" }rling\textendash Levy perturbation theory which provides a realistic description of the coupling-constant dependence Exc, in the range 0 1, whence n 4 for atomization energies of typical molecules. We also propose a continuous generalization of n as an index of correlation strength, and a possible mixing of second-order perturbation theory with the generalized gradient approximation.},
  file = {/Users/dasirianni/Zotero/storage/JPHSZS9A/ABE9E50F-E47E-40F2-AE94-65CC1E9630BD.pdf}
}

@article{perdew1996a,
  title = {Generalized Gradient Approximation Made Simple},
  author = {Perdew, John P and Burke, Kieron and Ernzerhof, Matthais},
  year = {1996},
  journal = {Phys. Rev. Lett.},
  volume = {77},
  number = {18},
  pages = {3865--3868},
  abstract = {Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are ...},
  file = {/Users/dasirianni/Zotero/storage/BF28UR28/Phys. Rev. Lett. 1996 Perdew.pdf}
}

@article{perdew2001,
  title = {Jacob's Ladder of Density Functional Approximations for the Exchange-Correlation Energy},
  author = {Perdew, John P and Schmidt, K},
  year = {2001},
  journal = {AIP Conference Proceedings},
  volume = {577},
  pages = {1},
  doi = {10.1063/1.1390175},
  file = {/Users/dasirianni/Zotero/storage/NJXG3MIX/2001 Perdew.pdf}
}

@article{perdew2004,
  title = {Meta-Generalized Gradient Approximation: {{Explanation}} of a Realistic Nonempirical Density Functional},
  author = {Perdew, John P and Tao, Jianmin and Staroverov, Viktor N and Scuseria, Gustavo E},
  year = {2004},
  month = apr,
  journal = {J. Chem. Phys.},
  volume = {120},
  number = {15},
  pages = {6898--6911},
  doi = {10.1063/1.1665298},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/RPL99QG6/1A65BAB1-1223-486B-AC05-84993F6E5FE2.pdf}
}

@article{perdew2005,
  title = {Prescription for the Design and Selection of Density Functional Approximations: {{More}} Constraint Satisfaction with Fewer Fits},
  author = {Perdew, John P and Ruzsinszky, Adrienn and Tao, Jianmin and Staroverov, Viktor N and Scuseria, Gustavo E and Csonka, G{\'a}bor I},
  year = {2005},
  month = aug,
  journal = {J. Chem. Phys.},
  volume = {123},
  number = {6},
  pages = {062201--10},
  doi = {10.1063/1.1904565},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/LCJUXIHW/7A3E96CA-48F3-4137-8C4D-4F90FE14F8B5.pdf}
}

@article{pernal2009,
  title = {Dispersionless {{Density Functional Theory}}},
  author = {Pernal, Katarzyna and Podeszwa, Rafa{\textbackslash}l and Patkowski, Konrad and Szalewicz, Krzysztof},
  year = {2009},
  month = dec,
  journal = {Phys. Rev. Lett.},
  volume = {103},
  number = {26},
  pages = {263201},
  doi = {10.1103/PhysRevLett.103.263201},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/5VWJLPXE/Phys. Rev. Lett. 2009 Pernal.pdf;/Users/dasirianni/Zotero/storage/SPA577RK/Phys. Rev. Lett. 2009 Pernal.pdf}
}

@article{perun2008,
  title = {Singlet and {{Triplet Excited States}} and {{Intersystem Crossing}} in {{Free-Base Porphyrin}}: {{TDDFT}} and {{DFT}}/{{MRCI Study}}},
  shorttitle = {Singlet and {{Triplet Excited States}} and {{Intersystem Crossing}} in {{Free-Base Porphyrin}}},
  author = {Perun, Serhiy and Tatchen, J{\"o}rg and Marian, Christel M.},
  year = {2008},
  journal = {ChemPhysChem},
  volume = {9},
  number = {2},
  pages = {282--292},
  issn = {1439-7641},
  doi = {10.1002/cphc.200700509},
  urldate = {2023-02-14},
  abstract = {Extensive time-dependent DFT (TDDFT) and DFT/multireference configuration interaction (MRCI) calculations are performed on the singlet and triplet excited states of free-base porphyrin, with emphasis on intersystem crossing processes. The equilibrium geometries, as well as the vertical and adiabatic excitation energies of the lowest singlet and triplet excited states are determined. Single and double proton-transfer reactions in the first excited singlet state are explored. Harmonic vibrational frequencies are calculated at the equilibrium geometries of the ground state and of the lowest singlet and triplet excited states. Furthermore, spin\textendash orbit coupling matrix elements of the lowest singlet and triplet states and their numerical derivatives with respect to nuclear displacements are computed. It is shown that opening of an unprotonated pyrrole ring as well as excited-state single and double proton transfer inside the porphyrin cavity lead to crossings of the potential energy curves of the lowest singlet and triplet excited states. It is also found that displacements along out-of-plane normal modes of the first excited singlet state cause a significant increase of the {$<$}T2|Hso|S1{$>$}, {$<$}T1|Hso|S1{$>$}, and {$<$}T1|Hso|S0{$>$} spin\textendash orbit coupling matrix elements. These phenomena lead to efficient radiationless deactivation of the lowest excited states of free-base porphyrin via intercombination conversion. In particular, the S1\textrightarrow T1 population transfer is found to proceed at a rate of {$\approx$}107 s-1 in the isolated molecule.},
  langid = {english},
  keywords = {density functional calculations,electronic structure,hydrogen transfer,porphyrinoids,spin\textendash orbit coupling},
  file = {/Users/dasirianni/Zotero/storage/JTYATX6B/Perun et al. - 2008 - Singlet and Triplet Excited States and Intersystem.pdf;/Users/dasirianni/Zotero/storage/44UWWR8I/cphc.html}
}

@article{peterson2015,
  title = {The Cc-{{pV5Z-F12}} Basis Set: Reaching the Basis Set Limit in Explicitly Correlated Calculations},
  author = {Peterson, Kirk A and Kesharwani, Manoj K and Martin, Jan M L},
  year = {2015},
  month = mar,
  journal = {Mol. Phys.},
  volume = {113},
  number = {13-14},
  pages = {1551--1558},
  doi = {10.1080/00268976.2014.985755},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/FF5UUNDC/874214D5-25E9-4F4F-BB09-65C22EDEACAE.pdf}
}

@article{pfeifer2005,
  title = {Mutations Induced by Ultraviolet Light},
  author = {Pfeifer, Gerd P and You, Young-Hyun and Besaratinia, Ahmad},
  year = {2005},
  month = apr,
  journal = {Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis},
  volume = {571},
  number = {1-2},
  pages = {19--31},
  doi = {10.1016/j.mrfmmm.2004.06.057},
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  file = {/Users/dasirianni/Zotero/storage/YX4L7TGG/EF0C6592-B109-4FDC-9CBA-510258BB3007.pdf}
}

@article{phillips2005,
  title = {Scalable Molecular Dynamics with {{NAMD}}},
  author = {Phillips, James C and Braun, Rosemary and Wang, Wei and Gumbart, James and Tajkhorshid, Emad and Villa, Elizabeth and Chipot, Christophe and Skeel, Robert D and Kal{\'e}, Laxmikant and Schulten, Klaus},
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}

@article{pietrucci2014,
  title = {Fate of a {{Graphene Flake}}: {{A New Route}} toward {{Fullerenes Disclosed}} with {{Ab Initio Simulations}}},
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}

@article{pintodasilva2012,
  title = {Firefly {{Chemiluminescence}} and {{Bioluminescence}}: {{Efficient Generation}} of {{Excited States}}},
  shorttitle = {Firefly {{Chemiluminescence}} and {{Bioluminescence}}},
  author = {{Pinto da Silva}, Lu{\'i}s and {Esteves da Silva}, Joaquim C. G.},
  year = {2012},
  journal = {ChemPhysChem},
  volume = {13},
  number = {9},
  pages = {2257--2262},
  issn = {1439-7641},
  doi = {10.1002/cphc.201200195},
  urldate = {2023-04-09},
  abstract = {Firefly luciferase catalyzes a light-emitting reaction in which an excited-state product is formed. Both experimental and theoretical methodologies are used to study this system, and the reactions catalyzed by luciferase are relatively well characterized. However, the mechanism by which an excited-state product is formed is still unknown. This Minireview deals with the current understanding of firefly bioluminescence and chemiluminescence. Thermal decomposition of simple 1,2-dioxetanes is also discussed, due to their role in formation of the excited-state bioluminophore.},
  langid = {english},
  keywords = {bioluminescence,chemiluminescence,oxygen heterocycles,oxyluciferin,reaction mechanisms},
  file = {/Users/dasirianni/Zotero/storage/85RCGYU3/Pinto da Silva and Esteves da Silva - 2012 - Firefly Chemiluminescence and Bioluminescence Eff.pdf;/Users/dasirianni/Zotero/storage/LSSLJYUX/cphc.html}
}

@article{pitonak2010,
  title = {Accurate {{Intermolecular Interaction Energies}} from a {{Combination}} of {{MP2}} and {{TDDFT Response Theory}}},
  author = {Pito{\v n}{\'a}k, Michal and He{\ss}elmann, Andreas},
  year = {2010},
  month = jan,
  journal = {J. Chem. Theory Comput.},
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  number = {1},
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  file = {/Users/dasirianni/Zotero/storage/B7FHPX3B/B14118B0-5315-4199-922E-115716CEC9AB.pdf}
}

@article{podeszwa2010,
  title = {Extension of the {{Hartree}}\textbackslash{{textminusFock Plus Dispersion Method}} by {{First-Order Correlation Effects}}},
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}

@article{polly2004,
  title = {Fast {{Hartree}}\textendash{{Fock}} Theory Using Local Density Fitting Approximations},
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}

@article{pomogaeva2013,
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}

@article{pople1979,
  title = {Derivative {{Studies}} in {{Hartree-Fock}} and {{Moller-Plesset Theories}}},
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}

@article{prier2013,
  title = {Visible {{Light Photoredox Catalysis}} with {{Transition Metal Complexes}}: {{Applications}} in {{Organic Synthesis}}},
  shorttitle = {Visible {{Light Photoredox Catalysis}} with {{Transition Metal Complexes}}},
  author = {Prier, Christopher K. and Rankic, Danica A. and MacMillan, David W. C.},
  year = {2013},
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  journal = {Chem. Rev.},
  volume = {113},
  number = {7},
  pages = {5322--5363},
  issn = {0009-2665, 1520-6890},
  doi = {10.1021/cr300503r},
  urldate = {2023-06-05},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/ZXKK3HXC/Prier et al. - 2013 - Visible Light Photoredox Catalysis with Transition.pdf}
}

@article{prier2013a,
  title = {Visible {{Light Photoredox Catalysis}} with {{Transition Metal Complexes}}: {{Applications}} in {{Organic Synthesis}}},
  shorttitle = {Visible {{Light Photoredox Catalysis}} with {{Transition Metal Complexes}}},
  author = {Prier, Christopher K. and Rankic, Danica A. and MacMillan, David W. C.},
  year = {2013},
  month = jul,
  journal = {Chem. Rev.},
  volume = {113},
  number = {7},
  pages = {5322--5363},
  publisher = {{American Chemical Society}},
  issn = {0009-2665},
  doi = {10.1021/cr300503r},
  urldate = {2023-06-05},
  file = {/Users/dasirianni/Zotero/storage/8STSJC7J/Prier et al. - 2013 - Visible Light Photoredox Catalysis with Transition.pdf}
}

@article{pryor1987,
  title = {Cigarette Smoke and the Involvement of Free Radical Reactions in Chemical Carcinogenesis.},
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  journal = {Br J Cancer Suppl},
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  pmid = {3307870},
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}

@article{pulay1980,
  title = {Convergence Acceleration of Iterative Sequences. {{The}} Case of {{SCF}} Iteration},
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}

@article{pulay1980a,
  title = {Convergence Acceleration of Iterative Sequences. the Case of {{SCF}} Iteration},
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}

@article{purvisiii1982,
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}

@article{qi2019,
  title = {Evaluating {{Unexpectedly Short Non-covalent Distances}} in {{X-ray Crystal Structures}} of {{Proteins}} with {{Electronic Structure Analysis}}},
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  year = {2019},
  month = mar,
  journal = {Journal of Chemical Information and Modeling},
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  number = {5},
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  publisher = {{American Chemical Society}},
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}

@article{qiu2016,
  title = {Communication: {{Projected Hartree Fock}} Theory as a Polynomial Similarity Transformation Theory of Single Excitations},
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}

@article{quaglioni2008,
  title = {Ab {{InitioMany-Body Calculations}} of n\textbackslash{{textminusH3}}, n\textbackslash{{textminusHe4}}, p\textbackslash{{textminusHe3}},4, and n\textbackslash{{textminusBe10Scattering}}},
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}

@article{quinonero2012,
  title = {Feasibility of {{Single-Walled Carbon Nanotubes}} as {{Materials}} for {{CO2 Adsorption}}: {{A DFT Study}}},
  author = {Qui{\~n}onero, David and Frontera, Antonio and Dey{\`a}, Pere M},
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  abstract = {... de Valldemossa km 7.5, 07122 Palma de Mallorca, Spain. J. Phys. Chem. C , 2012, 116 (39), pp 21083\textendash 21092. DOI: 10.1021 / jp306586f . Publication Date (Web): September 13, 2012. Copyright \textcopyright{} 2012 American Chemical Society. *E-mail: david.quinonero@uib.es. ...},
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}

@article{raghavachari1989,
  title = {A Fifth-Order Perturbation Comparison of Electron Correlation Theories},
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  abstract = {Abstract Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a M\o ller-Plesset perturbation expansion of the correlation energy up to fifth order . The ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/7CJBHZWV/Chem. Phys. Lett. 1989 Raghavachari.pdf;/Users/dasirianni/Zotero/storage/EJVUQBKM/Chem. Phys. Lett. 1989 Raghavachari.pdf}
}

@article{raghavachari1996,
  title = {Electron {{Correlation Effects}} in {{Molecules}}},
  author = {Raghavachari, Krishan},
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  abstract = {There has been dramatic progress in the development of electron correlation techniques for the accurate treatment of the structures and energies of molecules. In this review, we give brief and somewhat qualitative descriptions of the different methods that have been developed in recent years. We also discuss the range of applicability as well as the limitations of the methods with a few selected examples. We focus particular attention on electron correlation methods which start from a Hartree\textbackslash textminusFock wave function since such single-configuration-based approaches are most easily extended to larger molecules. Multiconfiguration-based correlation techniques are considered briefly. We also present a fairly thorough account of the recent developments and applications using novel quantum Monte Carlo approaches.},
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}

@article{rahimi2013,
  title = {Understanding {{Carbon Dioxide Adsorption}} in {{Carbon Nanotube Arrays}}: {{Molecular Simulation}} and {{Adsorption Measurements}}},
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}

@article{rahman1990,
  title = {Dynamic {{Dipole Polarizabilities}} of {{He}}, {{Ne}} and {{Ar}} by {{Multiconfigurational Linear Response}}},
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}

@article{rasmussen2016,
  title = {The Explicitly Correlated Same Number of Optimized Parameters ({{SNOOP-F12}}) Scheme for Calculating Intermolecular Interaction Energies},
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}

@article{rebolini2016,
  title = {Comparison of {{Three Efficient Approximate Exact-Exchange Algorithms}}: {{The Chain-of-Spheres Algorithm}}, {{Pair-Atomic Resolution-of-the-Identity Method}}, and {{Auxiliary Density Matrix Method}}},
  author = {Rebolini, Elisa and Izs{\'a}k, R{\'o}bert and Reine, Simen Sommerfelt and Helgaker, Trygve and Pedersen, Thomas Bondo},
  year = {2016},
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}

@article{reiher2002,
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}

@article{rendell1994,
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}

@article{rezac2011,
  title = {S66: {{A}} Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures},
  author = {Rez{\'a}c, J and Riley, K E and Hobza, Pavel},
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  journal = {J. Chem. Theory Comput.},
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  abstract = {With numerous new quantum chemistry methods being developed in recent years and the promise of even more new methods to be developed in the near future, it is clearly critical that highly accurate, well-balanced, reference data for many different atomic and molecular properties be available for the parametrization and validation of these methods. One area of research that is of particular importance in many areas of chemistry, biology, and material science is the study of noncovalent interactions. Because these interactions are often strongly influenced by correlation effects, it is necessary to use computationally expensive high-order wave function methods to describe them accurately. Here, we present a large new database of interaction energies calculated using an accurate CCSD(T)/CBS scheme. Data are presented for 66 molecular complexes, at their reference equilibrium geometries and at 8 points systematically exploring their dissociation curves; in total, the database contains 594 points: 66 at equilibrium geometries, and 528 in dissociation curves. The data set is designed to cover the most common types of noncovalent interactions in biomolecules, while keeping a balanced representation of dispersion and electrostatic contributions. The data set is therefore well suited for testing and development of methods applicable to bioorganic systems. In addition to the benchmark CCSD(T) results, we also provide decompositions of the interaction energies by means of DFT-SAPT calculations. The data set was used to test several correlated QM methods, including those parametrized specifically for noncovalent interactions. Among these, the SCS-MI-CCSD method outperforms all other tested methods, with a root-mean-square error of 0.08 kcal/mol for the S66 data set.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/SZYKFIKK/J. Chem. Theory Comput. 2011 Rezác.pdf;/Users/dasirianni/Zotero/storage/VYLBEDI7/J. Chem. Theory Comput. 2011 Rezác.pdf}
}

@article{rezac2013,
  title = {Describing {{Noncovalent Interactions}} beyond the {{Common Approximations}}: {{How Accurate Is}} the ``{{Gold Standard}},'' {{CCSD}}({{T}}) at the {{Complete Basis Set Limit}}?},
  author = {{\v R}ez{\'a}{\v c}, Jan and Hobza, Pavel},
  year = {2013},
  month = may,
  journal = {J. Chem. Theory Comput.},
  volume = {9},
  number = {5},
  pages = {2151--2155},
  doi = {10.1021/ct400057w},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/7F837DH2/J. Chem. Theory Comput. 2013 Řezáč.pdf}
}

@article{rezac2013a,
  title = {{{CCSD}}[{{T}}] {{Describes Noncovalent Interactions Better}} than the {{CCSD}}({{T}}), {{CCSD}}({{TQ}}), and {{CCSDT Methods}}},
  author = {{\v R}ez{\'a}{\v c}, Jan and {\v S}imov{\'a}, Lucia},
  year = {2013},
  month = jan,
  journal = {J. Chem. Theory Comput.},
  volume = {9},
  number = {1},
  pages = {364--369},
  doi = {10.1021/ct3008777},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/RTQER8Q9/J. Chem. Theory Comput.

license_type: permissive

branch_name: refs/heads/master

extension: bib