text:
publisher = {{Proceedings of the National Academy of Sciences}},
  doi = {10.1073/pnas.1701383115},
  urldate = {2023-06-28},
  abstract = {This paper presents our vision of how to use in silico approaches to extract the reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes that underlie important technologies ranging from combustion to chemical vapor deposition. The goal is to provide an analytic description of the detailed evolution of a complex chemical system from reactants through various intermediates to products, so that one could optimize the efficiency of the reactive processes to produce the desired products and avoid unwanted side products. We could start with quantum mechanics (QM) to ensure an accurate description; however, to obtain useful kinetics we need to average over {$\sim$}10-nm spatial scales for {$\sim$}1 ns, which is prohibitively impractical with QM. Instead, we use the reactive force field (ReaxFF) trained to fit QM to carry out the reactive molecular dynamics (RMD). We focus here on showing that it is practical to extract from such RMD the reaction mechanisms and kinetics information needed to describe the reactions analytically. This analytic description can then be used to incorporate the correct reaction chemistry from the QM/ReaxFF atomistic description into larger-scale simulations of {$\sim$}10 nm to micrometers to millimeters to meters using analytic approaches of computational fluid dynamics and/or continuum chemical dynamics. In the paper we lay out the strategy to extract the mechanisms and rate parameters automatically without the necessity of knowing any details of the chemistry. We consider this to be a proof of concept. We refer to the process as RMD2Kin (reactive molecular dynamics to kinetics) for the general approach and as ReaxMD2Kin (ReaxFF molecular dynamics to kinetics) for QM-ReaxFF\textendash based reaction kinetics.},
  file = {/Users/dasirianni/Zotero/storage/MYZIVVM8/Ilyin et al. - 2019 - First-principles–based reaction kinetics from reac.pdf}
}

@article{ioannidis2017,
  title = {Ligand-{{Field-Dependent Behavior}} of {{Meta-GGA Exchange}} in {{Transition-Metal Complex Spin-State Ordering}}},
  author = {Ioannidis, Efthymios I and Kulik, Heather J},
  year = {2017},
  month = feb,
  journal = {J. Phys. Chem. A},
  volume = {121},
  number = {4},
  pages = {874--884},
  doi = {10.1021/acs.jpca.6b11930},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/QRL36MWE/82683AE0-6816-48D9-88AB-1530DFA104E9.pdf}
}

@article{ioannou1997,
  title = {The Calculation of Frequency-Dependent Polarizabilities Using Current Density Functional Theory},
  author = {Ioannou, A G and Colwell, S M and Amos, R D},
  year = {1997},
  journal = {Chem. Phys. Lett.},
  volume = {278},
  number = {4-6},
  pages = {278--284},
  doi = {10.1016/S0009-2614(97)00978-0},
  abstract = {The formalism of Colwell, Handy and Lee for the calculation of frequency-dependent properties using current density functional theory has been implemented using local, non- local or hybrid functionals. This theory has been applied to the calculation of frequency- ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/E6I4UJFH/559E5599-BA24-4EBA-A2FA-F02A1D09BC22.pdf;/Users/dasirianni/Zotero/storage/V3XEDNAJ/559E5599-BA24-4EBA-A2FA-F02A1D09BC22.pdf}
}

@article{izsak2023,
  title = {Measuring {{Electron Correlation}}: {{The Impact}} of {{Symmetry}} and {{Orbital Transformations}}},
  shorttitle = {Measuring {{Electron Correlation}}},
  author = {Izs{\'a}k, R{\'o}bert and Ivanov, Aleksei V. and Blunt, Nick S. and Holzmann, Nicole and Neese, Frank},
  year = {2023},
  month = may,
  journal = {J. Chem. Theory Comput.},
  volume = {19},
  number = {10},
  pages = {2703--2720},
  issn = {1549-9618, 1549-9626},
  doi = {10.1021/acs.jctc.3c00122},
  urldate = {2023-05-24},
  abstract = {In this perspective, the various measures of electron correlation used in wave function theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant weights in the full configuration solution and discuss its behavior with respect to the choice of the N-electron and the one-electron basis. The impact of symmetry is discussed, and we emphasize that the distinction among determinants, configuration state functions and configurations as reference functions is useful because the latter incorporate spin-coupling into the reference and should thus reduce the complexity of the wave function expansion. The corresponding notions of single determinant, single spin-coupling and single configuration wave functions are discussed and the effect of orbital rotations on the multireference character is reviewed by analyzing a simple model system. In molecular systems, the extent of correlation effects should be limited by finite system size and in most cases the appropriate choices of one-electron and N-electron bases should be able to incorporate these into a lowcomplexity reference function, often a single configurational one.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/JRA5IVCH/Izsák et al. - 2023 - Measuring Electron Correlation The Impact of Symm.pdf}
}

@article{jacob2008,
  title = {A Flexible Implementation of Frozen-Density Embedding for Use in Multilevel Simulations},
  author = {Jacob, Christoph R and Neugebauer, Johannes and Visscher, Lucas},
  year = {2008},
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  volume = {29},
  number = {6},
  pages = {1011--1018},
  doi = {10.1002/jcc.20861},
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  file = {/Users/dasirianni/Zotero/storage/VH72YDJ3/1C3A0D89-C65E-4E7F-B640-D35C655F0A1A.pdf}
}

@article{jacob2011,
  title = {{{PyADF}} - {{A}} Scripting Framework for Multiscale Quantum Chemistry},
  author = {Jacob, Christoph R and Beyhan, S Maya and Bulo, Rosa E and Gomes, Andr{\'e} Severo Pereira and G{\"o}tz, Andreas W and Kiewisch, Karin and Sikkema, Jetze and Visscher, Lucas},
  year = {2011},
  month = may,
  journal = {J. Comput. Chem.},
  volume = {32},
  number = {10},
  pages = {2328--2338},
  doi = {10.1002/jcc.21810},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/WFNM7REG/95154036-3BEF-4D9B-9E9E-C47C86D3B545.pdf}
}

@article{jakalian2002,
  title = {Fast, Efficient Generation of High-Quality Atomic Charges. {{AM1-BCC}} Model: {{II}}. {{Parameterization}} and Validation},
  author = {Jakalian, Araz and Jack, David B and Bayly, Christopher I},
  year = {2002},
  month = oct,
  journal = {J. Comput. Chem.},
  volume = {23},
  number = {16},
  pages = {1623--1641},
  doi = {10.1002/jcc.10128},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/YAQKRZ8R/E15414F7-5599-4B5C-BB07-8123B01F1F26.pdf}
}

@article{jedwabny2021,
  title = {Extension of an {{Atom}}\textendash{{Atom Dispersion Function}} to {{Halogen Bonds}} and {{Its Use}} for {{Rational Design}} of {{Drugs}} and {{Biocatalysts}}},
  author = {Jedwabny, Wiktoria and {Dyguda-Kazimierowicz}, Edyta and Pernal, Katarzyna and Szalewicz, Krzysztof and Patkowski, Konrad},
  year = {2021},
  month = mar,
  journal = {J. Phys. Chem. A},
  volume = {125},
  number = {8},
  pages = {1787--1799},
  publisher = {{American Chemical Society}},
  issn = {1089-5639},
  doi = {10.1021/acs.jpca.0c11347},
  urldate = {2023-07-06},
  abstract = {A dispersion function Das in the form of a damped atom\textendash atom asymptotic expansion fitted to ab initio dispersion energies from symmetry-adapted perturbation theory was improved and extended to systems containing heavier halogen atoms. To illustrate its performance, the revised Das function was implemented in the multipole first-order electrostatic and second-order dispersion (MED) scoring model. The extension has allowed applications to a much larger set of biocomplexes than it was possible with the original Das. A reasonable correlation between MED and experimentally determined inhibitory activities was achieved in a number of test cases, including structures featuring nonphysically shortened intermonomer distances, which constitute a particular challenge for binding strength predictions. Since the MED model is also computationally efficient, it can be used for reliable and rapid assessment of the ligand affinity or multidimensional scanning of amino acid side-chain conformations in the process of rational design of novel drugs or biocatalysts.},
  file = {/Users/dasirianni/Zotero/storage/QVE9AWWZ/Jedwabny et al. - 2021 - Extension of an Atom–Atom Dispersion Function to H.pdf;/Users/dasirianni/Zotero/storage/T97DKTUJ/acs.jpca.html}
}

@article{jenness2009,
  title = {{{DF-DFT-SAPT Investigation}} of the {{Interaction}} of a {{Water Molecule}} to {{Coronene}} and {{Dodecabenzocoronene}}: {{Implications}} for the {{Water}}\textbackslash{{textminusGraphite Interaction}}},
  author = {Jenness, Glen R and Jordan, Kenneth D},
  year = {2009},
  month = jun,
  journal = {J. Phys. Chem. C},
  volume = {113},
  number = {23},
  pages = {10242--10248},
  doi = {10.1021/jp9015307},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/CEBB4ATY/J. Phys. Chem. C 2009 Jenness.pdf;/Users/dasirianni/Zotero/storage/MU9W6YWV/J. Phys. Chem. C 2009 Jenness.pdf}
}

@article{jenness2010,
  title = {Benchmark Calculations of Water\textendash Acene Interaction Energies: {{Extrapolation}} to the Water\textendash Graphene Limit and Assessment of Dispersion\textendash Corrected {{DFT}} Methods},
  author = {Jenness, Glen R and Karalti, Ozan and Jordan, Kenneth D},
  year = {2010},
  journal = {Phys. Chem. Chem. Phys.},
  volume = {12},
  number = {24},
  pages = {6375--6381},
  publisher = {{The Royal Society of Chemistry}},
  doi = {10.1039/c000988a},
  abstract = {In a previous study (J. Phys. Chem. C, 2009, 113, 10242\textendash 10248) we used density functional theory based symmetry\textendash adapted perturbation theory (DFT\textendash SAPT) calculations of water interacting with benzene (C6H6), coronene (C24H12), and circumcoronene (C54H18) to estimate the interaction energy between a water molecule and a graphene sheet. The present study extends this earlier work by use of a more realistic geometry with the water molecule oriented perpendicular to the acene with both hydrogen atoms pointing down. We also include results for an intermediate C48H18 acene. Extrapolation of the water\textendash acene results gives a value of \textbackslash textminus3.0 {$\pm$} 0.15 kcal mol\textbackslash textminus1 for the binding of a water molecule to graphene. Several popular dispersion-corrected DFT methods are applied to the water\textendash acene systems and the resulting interacting energies are compared to results of the DFT\textendash SAPT calculations in order to assess their performance.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/8S4RRAH4/Phys. Chem. Chem. Phys. 2010 Jenness.pdf;/Users/dasirianni/Zotero/storage/SQYW6RZ2/Phys. Chem. Chem. Phys. 2010 Jenness.pdf}
}

@article{jensen2009,
  title = {Accurate {{Computed Enthalpies}} of {{Spin Crossover}} in {{Iron}} and {{Cobalt Complexes}}},
  author = {Jensen, Kasper P and Cirera, Jordi},
  year = {2009},
  month = sep,
  journal = {J. Phys. Chem. A},
  volume = {113},
  number = {37},
  pages = {10033--10039},
  doi = {10.1021/jp900654j},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/IT7BIYCJ/C464B5DA-062A-4501-9356-EFE03E5B9791.pdf}
}

@article{jeziorska2007,
  title = {Pair Potential for Helium from Symmetry-Adapted Perturbation Theory Calculations and from Supermolecular Data},
  author = {Jeziorska, Ma{\textbackslash}lGorzata and Cencek, Wojciech and Patkowski, Konrad and Jeziorski, Bogumil and Szalewicz, Krzysztof},
  year = {2007},
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  number = {12},
  pages = {124303--14},
  doi = {10.1063/1.2770721},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/SU5BBRYS/1F8CD0AD-192D-4880-ADFD-D7CC0E67AFC1.pdf}
}

@article{jeziorski1994,
  title = {Perturbation {{Theory Approach}} to {{Intermolecular Potential Energy Surfaces}} of van Der {{Waals Complexes}}},
  author = {Jeziorski, Bogumil and Moszynski, Robert and Szalewicz, Krzysztof},
  year = {1994},
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  journal = {Chem. Rev.},
  volume = {94},
  number = {7},
  pages = {1887--1930},
  doi = {10.1021/cr00031a008},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/VZFMCWPN/1994 Jeziorski.pdf}
}

@article{jeziorski1994a,
  title = {Perturbation {{Theory Approach}} to {{Intermolecular Potential Energy Surfaces}} of van Der {{Waals Complexes}}},
  author = {Jeziorski, Bogumil and Moszynski, Robert and Szalewicz, Krzysztof},
  year = {1994},
  month = nov,
  journal = {Chem. Rev.},
  volume = {94},
  number = {7},
  pages = {1887--1930},
  doi = {10.1021/cr00031a008},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/88RMFVM4/8F180E4D-09FD-4606-8014-E24786421118.pdf}
}

@article{jiang2019,
  title = {Regio- and Diastereoselective Intermolecular [2+2] Cycloadditions Photocatalysed by Quantum Dots},
  author = {Jiang, Yishu and Wang, Chen and Rogers, Cameron R. and Kodaimati, Mohamad S. and Weiss, Emily A.},
  year = {2019},
  month = nov,
  journal = {Nat. Chem.},
  volume = {11},
  number = {11},
  pages = {1034--1040},
  publisher = {{Nature Publishing Group}},
  issn = {1755-4349},
  doi = {10.1038/s41557-019-0344-4},
  urldate = {2023-06-05},
  abstract = {Light-driven [2+2] cycloaddition is the most direct strategy to build tetrasubstituted cyclobutanes, core components of many lead compounds for drug development. Significant advances in the chemoselectivity and enantioselectivity of [2+2] photocycloadditions have been made, but exceptional and tunable diastereoselectivity and regioselectivity (head-to-head versus head-to-tail adducts) is required for the synthesis of bioactive molecules. Here we show that colloidal quantum dots serve as visible-light chromophores, photocatalysts and reusable scaffolds for homo- and hetero-intermolecular [2+2] photocycloadditions of 4-vinylbenzoic acid derivatives, including aryl-conjugated alkenes, with up to 98\% switchable regioselectivity and 98\% diastereoselectivity for the previously minor syn-cyclobutane products. Transient absorption spectroscopy confirms that our system demonstrates catalysis triggered by triplet\textendash triplet energy transfer from the quantum dot. The precisely controlled triplet energy levels of the quantum dot photocatalysts facilitate efficient and selective heterocoupling, a major challenge in direct cyclobutane synthesis.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  langid = {english},
  keywords = {Photocatalysis,Quantum dots},
  file = {/Users/dasirianni/Zotero/storage/QJMM36WY/Jiang et al. - 2019 - Regio- and diastereoselective intermolecular [2+2].pdf}
}

@article{jiang2020,
  title = {Colloidal {{Quantum Dots}} as {{Photocatalysts}} for {{Triplet Excited State Reactions}} of {{Organic Molecules}}},
  author = {Jiang, Yishu and Weiss, Emily A.},
  year = {2020},
  month = sep,
  journal = {J. Am. Chem. Soc.},
  volume = {142},
  number = {36},
  pages = {15219--15229},
  publisher = {{American Chemical Society}},
  issn = {0002-7863},
  doi = {10.1021/jacs.0c07421},
  urldate = {2023-06-05},
  abstract = {Triplet excited state chemistry has enabled a range of important organic transformations by accessing reaction pathways inaccessible to photoredox chemistry. Such photoreactions are triggered by triplet photosensitizers, which absorb visible-light photons and transfer the energy to the substrate or to a co-catalyst through triplet\textendash triplet energy transfer (TT EnT). The most popular triplet photosensitizers, metal complexes and organic chromophores, have proven useful in a range of pericyclic reactions, bond dissociations, and isomerizations, but they have several characteristics related to their chemical and electronic structure that limit their selectivity, energy efficiency, and sustainability. This Perspective describes some ways that colloidal quantum dots (QDs) address the limitations of molecular photocatalysts for TT EnT-driven organic transformations. These sub-5-nm particles have the large catalytic surface area and electronic/optical tunability of homogeneous catalysts, and the easy separation and surface templating effects of heterogeneous catalysts. Their optical and electronic properties, small singlet\textendash triplet energy splitting, narrow emission line widths, and high photostability enhance their performance as triplet photosensitizers. This Perspective describes these advantages in the context of published and ongoing investigations of TT EnT-driven reactions, and then highlights the advantages and challenges associated with using related emerging materials, specifically lead halide perovskite QDs and quasi-2D nanoplatelets, as photocatalysts for triplet excited state chemistry.},
  file = {/Users/dasirianni/Zotero/storage/8NX2DE3Y/Jiang and Weiss - 2020 - Colloidal Quantum Dots as Photocatalysts for Tripl.pdf;/Users/dasirianni/Zotero/storage/58LVLXKH/jacs.html}
}

@article{jin2014,
  title = {Adsorption {{Behaviour}} of {{CH4}} on {{Microporous Carbons}}: {{Effect}} of {{Surface Heterogeneity}}},
  author = {Jin, Dongliang and Lu, Xiaoqing and Zhang, Mingmin and Wei, Shuxian and Zhu, Qing and Shi, Xiaofan and Shao, Yang and Wang, Weili and Guo, W Y},
  year = {2014},
  journal = {Phys. Chem. Chem. Phys.},
  publisher = {{The Royal Society of Chemistry}},
  doi = {10.1039/c3cp55107e},
  abstract = {The effects of chemical and structural surface heterogeneity on the CH4 adsorption behaviour on microporous carbons have been investigated using a hybrid theoretical approach, including density functional theory (DFT), molecular dynamic (MD), and grand canonical Monte Carlo (GCMC) simulations. Bader charge analysis is first performed to analyze the surface atomic partial charges. The CH4 adsorption densities in defective and functionalized graphite slit pores are lower than that in the perfect pore according to the MD simulations. Finally, the CH4 adsorption isotherms for the perfect, defective and functionalized slit pores are analyzed by the GCMC simulations in combination of the DFT and MD results. For pores with defective surface, the adsorption capacities decrease; while the embedded functional groups decrease the adsorption capacity at low pressure and enhance it at high pressure. Our results demonstrate the significant effects of chemical and structural surface heterogeneity on the CH4 adsorption and provide a systematic approach to understand the gas adsorption behaviour.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/828JT8YJ/Phys. Chem. Chem. Phys. 2014 Jin.pdf;/Users/dasirianni/Zotero/storage/DNT5SASB/Phys. Chem. Chem. Phys. 2014 Jin.pdf}
}

@article{johnson1994,
  title = {An Implementation of Analytic Second Derivatives of the Gradient?Corrected Density Functional Energy},
  author = {Johnson, Benny G and Fisch, Michael J},
  year = {1994},
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}

@article{johnson2005,
  title = {A Post-{{Hartree}}\textendash{{Fock}} Model of Intermolecular Interactions},
  author = {Johnson, Erin R and Becke, Axel D},
  year = {2005},
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  volume = {123},
  number = {2},
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  doi = {10.1063/1.1949201},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/EATIYR59/J. Chem. Phys. 2005 Johnson.pdf;/Users/dasirianni/Zotero/storage/NH7UZDH2/J. Chem. Phys. 2005 Johnson.pdf}
}

@article{johnson2006,
  title = {A Post-{{Hartree-Fock}} Model of Intermolecular Interactions: {{Inclusion}} of Higher-Order Corrections},
  author = {Johnson, Erin R and Becke, Axel D},
  year = {2006},
  journal = {J. Chem. Phys.},
  volume = {124},
  number = {17},
  pages = {174104},
  doi = {10.1063/1.2190220},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/JE4TT5V6/J. Chem. Phys. 2006 Johnson.pdf;/Users/dasirianni/Zotero/storage/ZLS7MGJZ/J. Chem. Phys. 2006 Johnson.pdf}
}

@incollection{johnson2017,
  title = {Chapter 5 - {{The Exchange-Hole Dipole Moment Dispersion Model}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Johnson, Erin R},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {169--194},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00006-2},
  isbn = {978-0-12-809835-6},
  file = {/Users/dasirianni/Zotero/storage/3I6UXYYF/6C76E590-1FD4-41CB-A4A5-24FDFD112C2C.pdf}
}

@incollection{johnson2017a,
  title = {Chapter 5 - {{The Exchange-Hole Dipole Moment Dispersion Model}}},
  booktitle = {Non-{{Covalent Interactions}} in {{Quantum Chemistry}} and {{Physics}}},
  author = {Johnson, Erin R},
  editor = {{de la Roza}, Alberto Otero and DiLabio, Gino A},
  year = {2017},
  pages = {169--194},
  publisher = {{Elsevier}},
  doi = {10.1016/B978-0-12-809835-6.00006-2},
  isbn = {978-0-12-809835-6},
  file = {/Users/dasirianni/Zotero/storage/98JDTXNI/7AB66419-42F8-435B-AEFB-FC9DDA919BEC.pdf}
}

@article{jones2001,
  title = {Electronic {{Control}} of the {{Bergman Cyclization}}:\, {{The Remarkable Role}} of {{Vinyl Substitution}}},
  shorttitle = {Electronic {{Control}} of the {{Bergman Cyclization}}},
  author = {Jones, Graham B. and Warner, Philip M.},
  year = {2001},
  month = mar,
  journal = {J. Am. Chem. Soc.},
  volume = {123},
  number = {10},
  pages = {2134--2145},
  publisher = {{American Chemical Society}},
  issn = {0002-7863},
  doi = {10.1021/ja0033032},
  urldate = {2022-05-10},
  abstract = {We report an ab initio study of the effect of vinyl substitution on the cycloaromatization of 3-ene-1,5-diynes (the Bergman cyclization). The majority of the calculations were conducted by using the BLYP version of Density Functional Theory, and higher level Brueckner orbital calculations were used for a few key compounds. In all, 46 enediynes, 44 cyclization transition states, 39 singlet p-benzynes, and 28 related triplet p-benzynes were studied, including simple vinyl-substituted and annulated examples. The data indicate that strongly electron-withdrawing groups increase the cyclization barrier, while {$\sigma$}-donating groups decrease it; {$\pi$} conjugation, especially donation, has little effect. Most annulations, including those involving heteroaromatic rings, lower the barrier slightly (6 MR) or raise it slightly (5 MR). Larger effects are seen for smaller rings or charged rings. Some previously observed apparent rate inhibitions are seen to be due to reversibility or forward reactivity of the intermediate p-benzynes, which are thereby inhibited from the H abstraction step that completes cycloaromatization. H abstraction reactivity, as judged from the p-benzyne singlet-triplet energy gap and from isodesmic equations, is also examined. Unexpected behavior is predicted for some heteroaromatic systems. Finally, we anticipate how these results may be applied to the design of prodrug candidates for subsequent biological application.},
  file = {/Users/dasirianni/Zotero/storage/ERXHBGKZ/Jones and Warner - 2001 - Electronic Control of the Bergman Cyclization  Th.pdf;/Users/dasirianni/Zotero/storage/ZZ79WGBR/ja0033032.html}
}

@article{jorgensen1983,
  title = {Comparison of Simple Potential Functions for Simulating Liquid Water},
  author = {Jorgensen, William L and Chandrasekhar, Jayaraman and Madura, Jeffry D and Impey, Roger W and Klein, Michael L},
  year = {1983},
  month = jul,
  journal = {J. Chem. Phys.},
  volume = {79},
  number = {2},
  pages = {926--935},
  publisher = {{American Institute of Physics}},
  doi = {10.1063/1.445869},
  abstract = {Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 \textdegree C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal\textendash Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18\% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen\textendash oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effect uniformly neglected in the computations. Comparisons are also made for self-diffusion coefficients obtained from molecular dynamics simulations. Overall, the SPC, ST2, TIPS2, and TIP4P models give reasonable structural and thermodynamic descriptions of liquid water and they should be useful in simulations of aqueous solutions. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint.Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 \textdegree C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal\textendash Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18\% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen\textendash oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effe...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/BNV9US4S/39B45C9E-FAA0-42BC-BBF7-80D9AE783999.pdf;/Users/dasirianni/Zotero/storage/HY3KHDTY/39B45C9E-FAA0-42BC-BBF7-80D9AE783999.pdf}
}

@article{jorgensen1988,
  title = {Linear Response Calculations for Large Scale Multiconfiguration Self-Consistent Field Wave Functions},
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}

@article{jurecka2006,
  title = {Benchmark Database of Accurate ({{MP2}} and {{CCSD}}({{T}}) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, {{DNA}} Base Pairs, and Amino Acid Pairs},
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  doi = {10.1039/b600027d},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/E6V7YHE5/7DDBA8C7-B134-4F5A-9EE0-4A2CE3659BAA.pdf}
}

@article{kaiser2023,
  title = {A {{Multiconfigurational Wave Function Implementation}} of the {{Frenkel Exciton Model}} for {{Molecular Aggregates}}},
  author = {Kaiser, Andy and Daoud, Razan E. and Aquilante, Francesco and K{\"u}hn, Oliver and De Vico, Luca and Bokarev, Sergey I.},
  year = {2023},
  month = may,
  journal = {J. Chem. Theory Comput.},
  volume = {19},
  number = {10},
  pages = {2918--2928},
  publisher = {{American Chemical Society}},
  issn = {1549-9618},
  doi = {10.1021/acs.jctc.3c00185},
  urldate = {2023-05-24},
  abstract = {We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual monomers. The computational protocol avoids using diabatization schemes and, thus, supermolecule calculations. Additionally, the use of the Cholesky decomposition of the two-electron integrals entering pair interactions enhances the efficiency of the computational scheme. The application of the method is exemplified for two test systems, that is, a formaldehyde oxime and a bacteriochlorophyll-like dimer. For the sake of comparison with the dipole approximation, we restrict our considerations to situations where intermonomer exchange can be neglected. The protocol is expected to be beneficial for aggregates composed of molecules with extended {$\pi$} systems, unpaired electrons such as radicals or transition metal centers, where it should outperform widely used methods based on time-dependent density functional theory.},
  file = {/Users/dasirianni/Zotero/storage/MXT6EWJM/Kaiser et al. - 2023 - A Multiconfigurational Wave Function Implementatio.pdf}
}

@article{kaiser2023a,
  title = {A {{Multiconfigurational Wave Function Implementation}} of the {{Frenkel Exciton Model}} for {{Molecular Aggregates}}},
  author = {Kaiser, Andy and Daoud, Razan E. and Aquilante, Francesco and K{\"u}hn, Oliver and De Vico, Luca and Bokarev, Sergey I.},
  year = {2023},
  month = may,
  journal = {J. Chem. Theory Comput.},
  volume = {19},
  number = {10},
  pages = {2918--2928},
  issn = {1549-9618, 1549-9626},
  doi = {10.1021/acs.jctc.3c00185},
  urldate = {2023-05-24},
  abstract = {We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual monomers. The computational protocol avoids using diabatization schemes and, thus, supermolecule calculations. Additionally, the use of the Cholesky decomposition of the twoelectron integrals entering pair interactions enhances the efficiency of the computational scheme. The application of the method is exemplified for two test systems, that is, a formaldehyde oxime and a bacteriochlorophyll-like dimer. For the sake of comparison with the dipole approximation, we restrict our considerations to situations where intermonomer exchange can be neglected. The protocol is expected to be beneficial for aggregates composed of molecules with extended {$\pi$} systems, unpaired electrons such as radicals or transition metal centers, where it should outperform widely used methods based on time-dependent density functional theory.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/ZQI55JB3/Kaiser et al. - 2023 - A Multiconfigurational Wave Function Implementatio.pdf}
}

@article{kallay2014,
  title = {A Systematic Way for the Cost Reduction of Density Fitting Methods},
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}

@article{karton2011,
  title = {W4-11: {{A}} High-Confidence Benchmark Dataset for Computational Thermochemistry Derived from First-Principles {{W4}} Data},
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}

@article{katiyar2018,
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  pages = {e1358--18},
  publisher = {{Wiley/Blackwell (10.1111)}},
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  langid = {english},
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}

@article{kauffman2008,
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}

@article{kawatkar2002,
  title = {Cycloaromatization of 1,4-{{Pentadiynes}}: {{A Viable Possibility}}?},
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}

@article{keller2014,
  title = {Determining {{Factors}} for the {{Accuracy}} of {{DMRG}} in {{Chemistry}}},
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}

@article{keller2015,
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}

@article{kendall1992,
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@article{kennedy2012,
  title = {Buckyplates and {{Buckybowls}}: {{Examining}} the {{Effects}} of {{Curvature}} on {$\pi$}\textendash{$\pi$} {{Interactions}}},
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  abstract = {{$\pi$}\textendash{$\pi$} interactions are integral to many areas of chemistry, biochemistry, and materials science. Here we use electronic structure theory to analyze how {$\pi$}\textendash{$\pi$} interactions change as the {$\pi$}-systems are curved in model complexes based on coronene and corannulene ...},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/TJVBTB7Q/2012 Kennedy.pdf}
}

@article{kim2016,
  title = {Failure of {{Density Functional Dispersion Correction}} in {{Metallic Systems}} and {{Its Possible Solution Using}} a {{Modified Many-Body Dispersion Correction}}},
  author = {Kim, Won June and Kim, Minho and Lee, Eok Kyun and Leb{\`e}gue, S{\'e}bastien and Kim, Hyungjun},
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}

@article{kirste2012,
  title = {Quantum-{{State Resolved Bimolecular Collisions}} of {{Velocity-Controlled OH}} with {{NO Radicals}}},
  author = {Kirste, M and Wang, X and Schewe, H C and Meijer, G and Liu, K and {van der Avoird}, A and Janssen, L M C and Gubbels, K B and Groenenboom, G C and {van de Meerakker}, S Y T},
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}

@article{knizia2009,
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}

@article{knizia2013,
  title = {Intrinsic {{Atomic Orbitals}}: {{An Unbiased Bridge}} between {{Quantum Theory}} and {{Chemical Concepts}}},
  shorttitle = {Intrinsic {{Atomic Orbitals}}},
  author = {Knizia, Gerald},
  year = {2013},
  month = nov,
  journal = {J. Chem. Theory Comput.},
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  number = {11},
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  publisher = {{American Chemical Society}},
  issn = {1549-9618},
  doi = {10.1021/ct400687b},
  urldate = {2022-05-24},
  abstract = {Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities ({$\chi$}), C 1s core-level shifts, resonance substituent parameters ({$\sigma$}R), Lewis structures, and oxidation states of transition-metal complexes.},
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}

@article{knowles1982,
  title = {Studies {{Using}} the {{CASSCF Wavefunction}}},
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  abstract = {The CASSCF method of Roos, Taylor and Siegbahn has been implemented and extended. In addition to the super-CI and two-step convergence methock, a second-order convergence method is implemented. Further, CASSCF energy gradients are available. The CASSCF method is extended by second-order Epstein-Nesbet perturbation theory. Applications of these methods to the singlet-triplet splitting of CH2 and also the determination of the fundamental frequencies of H2O are reported.},
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}

@article{knowles1986,
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@article{knowles1989,
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}

@article{koch2003,
  title = {Reduced Scaling in Electronic Structure Calculations Using {{Cholesky}} Decompositions},
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}

@article{kolar2010,
  title = {On the {{Reliability}} of the {{AMBER Force Field}} and Its {{Empirical Dispersion Contribution}} for the {{Description}} of {{Noncovalent Complexes}}},
  author = {Kol{\'a}{\v r}, Michal and Berka, Karel and Jure{\v c}ka, Petr and Hobza, Pavel},
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  doi = {10.1002/cphc.201000109},
  abstract = {... The water LJ parameters were taken from the TIP3P water model. The pair LJ parameters (ie C 12,ij and C 6,ij ) were calculated from the atomic LJ parameters employing the combination rules [Eqs. (3) and (4)]25 used in the AMBER program suite:((3)), ((4)). ((3)). ((4)). ...},
  langid = {english},
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}

@article{kong2000,
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  abstract = {... Science 28 January 2000: Vol. 287 no. 5453 pp. 622-625 DOI: 10.1126 / science . 287.5453 . 622 . Report. Nanotube Molecular Wires as Chemical Sensors. ...},
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}

@article{kong2012,
  title = {Explicitly {{Correlated R12}}/{{F12 Methods}} for {{Electronic Structure}}},
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  abstract = {Electronic structure methods based on wave functions, or other many-electron quantities (Greens function, reduced n- particle density matrices), are the most versatile tools in quantum chemistry's toolkit. Despite much progress in the past 80 years, many types of queries of chemical relevance are still exceedingly difficult to answer with the wave function methods.},
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}

@incollection{konig1991,
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}

@article{korona1997,
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}

@article{korona2008,
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}

@article{kour2018,
  title = {Tandem {{Cope-rearrangement}} and [2 + 2] Cycloaddition of Cis-1,2-Diethynylcyclopropane and Its Mono-Hetero Analogues: {{A DFT}} Investigation},
  shorttitle = {Tandem {{Cope-rearrangement}} and [2 + 2] Cycloaddition of Cis-1,2-Diethynylcyclopropane and Its Mono-Hetero Analogues},
  author = {Kour, Manjinder and Gupta, Raakhi and Bansal, R.K.},
  year = {2018},
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  journal = {Computational and Theoretical Chemistry},
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  urldate = {2023-04-11},
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}

@article{kowalczyk2010,
  title = {Optimal {{Single-Walled Carbon Nanotube Vessels}} for {{Short-Term Reversible Storage}} of {{Carbon Dioxide}} at {{Ambient Temperatures}}},
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}

@article{krishnamoorthy2020,
  title = {Reactive Molecular Dynamics Simulations and Machine Learning},
  author = {Krishnamoorthy, Aravind and Rajak, Pankaj and Hong, Sungwook and Nomura, Ken-ichi and Tiwari, Subodh and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya},
  year = {2020},
  month = mar,
  journal = {J. Phys.: Conf. Ser.},
  volume = {1461},
  number = {1},
  pages = {012182},
  publisher = {{IOP Publishing}},
  issn = {1742-6596},
  doi = {10.1088/1742-6596/1461/1/012182},
  urldate = {2023-06-28},
  abstract = {Machine learning (ML) is revolutionizing scientific and engineering disciplines owing to its ability to capture hidden patterns in large amounts of data. The recent success of ML can be attributed to increasing amount of data, simulation resources, and improving understanding of statistical inference. For these reasons computational materials science is undergoing a paradigm shift. The main reason is that trial-and-error approach to materials design is inefficient: laboratory trials require a lot of time, and the results of previous trials are not utilized in a systematic fashion. A data-driven approach, which draws upon all relevant data from experiments, and reactive and quantum molecular dynamics simulations, can address these issues. The MAGICS (Materials Genome Innovation for Computational Software) Center develops to aid the synthesis of stacked layered materials by chemical vapor deposition, exfoliation, and intercalation. The identification of different phases is a classification problem and can be solved using ML techniques. We have used feed-forward neural network with three hidden layers to identify the different phases present during computational synthesis of MoSe2. Our goal is to carry out exascale MD simulations using forces for multimillion-atom quantum dynamics simulations from neural networks and deep learning using small QMD simulations.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/85AIKBPI/Krishnamoorthy et al. - 2020 - Reactive molecular dynamics simulations and machin.pdf}
}

@article{kristensen2015,
  title = {The Same Number of Optimized Parameters Scheme for Determining Intermolecular Interaction Energies},
  author = {Kristensen, Kasper and Ettenhuber, Patrick and Eriksen, Janus Juul and Jensen, Frank and J{\o}rgensen, Poul},
  year = {2015},
  month = mar,
  journal = {J. Chem. Phys.},
  volume = {142},
  number = {11},
  pages = {114116--12},
  doi = {10.1063/1.4915141},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/D629DVF3/2F3A9B6F-C6D3-4291-BA0E-D4DB419D6884.pdf;/Users/dasirianni/Zotero/storage/XKFHCRCA/2F3A9B6F-C6D3-4291-BA0E-D4DB419D6884.pdf}
}

@article{kruse2015,
  title = {Quantum {{Chemical Benchmark Study}} on 46 {{RNA Backbone Families Using}} a {{Dinucleotide Unit}}},
  author = {Kruse, Holger and Mladek, Arnost and Gkionis, Konstantinos and Hansen, Andreas and Grimme, Stefan and Sponer, Jiri},
  year = {2015},
  month = sep,
  journal = {J. Chem. Theory Comput.},
  pages = {150915062340007--20},
  doi = {10.1021/acs.jctc.5b00515},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/4FXR7EIK/DD535E80-E952-4CF6-A16D-9FF030FEC5ED.pdf}
}

@article{krylov2001,
  title = {Size-Consistent Wave Functions for Bond-Breaking: The Equation-of-Motion Spin-Flip Model},
  shorttitle = {Size-Consistent Wave Functions for Bond-Breaking},
  author = {Krylov, Anna I.},
  year = {2001},
  month = apr,
  journal = {Chemical Physics Letters},
  volume = {338},
  number = {4-6},
  pages = {375--384},
  issn = {00092614},
  doi = {10.1016/S0009-2614(01)00287-1},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/V69FRQBV/Krylov - 2001 - Size-consistent wave functions for bond-breaking .pdf}
}

@article{krylov2001a,
  title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent},
  shorttitle = {Spin-Flip Configuration Interaction},
  author = {Krylov, Anna I.},
  year = {2001},
  month = dec,
  journal = {Chemical Physics Letters},
  volume = {350},
  number = {5-6},
  pages = {522--530},
  issn = {00092614},
  doi = {10.1016/S0009-2614(01)01316-1},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/ZM87LXDP/Krylov - 2001 - Spin-flip configuration interaction an electronic.pdf}
}

@article{krylov2002,
  title = {Perturbative Corrections to the Equation-of-Motion Spin\textendash Flip Self-Consistent Field Model: {{Application}} to Bond-Breaking and Equilibrium Properties of Diradicals},
  shorttitle = {Perturbative Corrections to the Equation-of-Motion Spin\textendash Flip Self-Consistent Field Model},
  author = {Krylov, Anna I. and Sherrill, C. David},
  year = {2002},
  month = feb,
  journal = {The Journal of Chemical Physics},
  volume = {116},
  number = {8},
  pages = {3194--3203},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.1445116},
  urldate = {2022-01-12},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/NZNXFS92/Krylov and Sherrill - 2002 - Perturbative corrections to the equation-of-motion.pdf}
}

@incollection{krylov2007,
  title = {Breaking the {{Curse}} of the {{Non-Dynamical Correlation Problem}}: {{The Spin-Flip Method}}},
  shorttitle = {Breaking the {{Curse}} of the {{Non-Dynamical Correlation Problem}}},
  booktitle = {Electron {{Correlation Methodology}}},
  author = {Krylov, Anna I. and Slipchenko, Lyudmila V. and Levchenko, Sergey V.},
  year = {2007},
  month = mar,
  series = {{{ACS Symposium Series}}},
  volume = {958},
  pages = {89--102},
  publisher = {{American Chemical Society}},
  doi = {10.1021/bk-2007-0958.ch006},
  urldate = {2022-02-21},
  abstract = {The spin-flip approach to multi-reference situations (e.g., bond-breaking and diradicals) is described. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., ? ??, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an Equation-of-Motion model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of ? and ? electrons.},
  chapter = {6},
  isbn = {978-0-8412-3843-5},
  file = {/Users/dasirianni/Zotero/storage/B27R7QWP/bk-2007-0958.html}
}

@article{krylov2008,
  title = {Equation-of-{{Motion Coupled-Cluster Methods}} for {{Open-Shell}} and {{Electronically Excited Species}}: {{The Hitchhiker}}'s {{Guide}} to {{Fock Space}}},
  shorttitle = {Equation-of-{{Motion Coupled-Cluster Methods}} for {{Open-Shell}} and {{Electronically Excited Species}}},
  author = {Krylov, Anna I.},
  year = {2008},
  month = may,
  journal = {Annu. Rev. Phys. Chem.},
  volume = {59},
  number = {1},
  pages = {433--462},
  issn = {0066-426X, 1545-1593},
  doi = {10.1146/annurev.physchem.59.032607.093602},
  urldate = {2022-02-21},
  abstract = {The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/PT2EEVCZ/Krylov - 2008 - Equation-of-Motion Coupled-Cluster Methods for Ope.pdf}
}

@article{kumar2017,
  title = {Interplay among {{Electrostatic}}, {{Dispersion}}, and {{Steric Interactions}}: {{Spectroscopy}} and {{Quantum Chemical Calculations}} of {$\pi$}-{{Hydrogen Bonded Complexes}}},
  author = {Kumar, Sumit and Singh, Santosh K and Vaishnav, Jamuna K and Hill, J Grant and Das, Aloke},
  year = {2017},
  month = mar,
  journal = {ChemPhysChem},
  volume = {203},
  pages = {139--12},
  doi = {10.1002/cphc.201601405},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/RTPHIA3Q/9AFED92C-DDE0-47E4-937E-88E33736E401.pdf}
}

@article{kurashige2011,
  title = {Second-Order Perturbation Theory with a Density Matrix Renormalization Group Self-Consistent Field Reference Function: {{Theory}} and Application to the Study of Chromium Dimer},
  author = {Kurashige, Yuki and Yanai, Takeshi},
  year = {2011},
  month = sep,
  journal = {J. Chem. Phys.},
  volume = {135},
  number = {9},
  pages = {094104--10},
  doi = {10.1063/1.3629454},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/XGHN7QDI/87808C66-1C38-4FB8-9473-415050243115.pdf}
}

@article{kurashige2014,
  title = {Complete Active Space Second-Order Perturbation Theory with Cumulant Approximation for Extended Active-Space Wavefunction from Density Matrix Renormalization Group},
  author = {Kurashige, Yuki and Chalupsk{\'y}, Jakub and Lan, Tran Nguyen and Yanai, Takeshi},
  year = {2014},
  month = nov,
  journal = {J. Chem. Phys.},
  volume = {141},
  number = {17},
  pages = {174111--14},
  doi = {10.1063/1.4900878},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/SE5CFU85/1FD5DFF6-A6A2-47D8-AAF1-5773017941BD.pdf}
}

@article{kuwata2012,
  title = {Developing a {{Regional Computational Chemistry Consortium}} through {{Undergraduate Research Conferences}}},
  author = {Kuwata, Kieth T and Kohen, Daniela and Krueger, Brent P and Polik, William F},
  year = 2012,
  journal = {CUR Quarterly},
  volume = {32},
  number = {4},
  pages = {9--14},
  file = {/Users/dasirianni/Zotero/storage/JJYYI8RH/Kuwata et al. - 2012 - Developing a Regional Computational Chemistry Cons.pdf}
}

@article{kysilka2011,
  title = {Accurate {{Description}} of {{Argon}} and {{Water Adsorption}} on {{Surfaces}} of {{Graphene-Based Carbon Allotropes}}},
  author = {Kysilka, Ji{\v r}{\'i} and Rube{\v s}, Miroslav and Grajciar, Luk{\'a}{\v s} and Nachtigall, Petr and Bludsk{\'y}, Ota},
  year = {2011},
  month = oct,
  journal = {J. Phys. Chem. A},
  volume = {115},
  number = {41},
  pages = {11387--11393},
  doi = {10.1021/jp205330n},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/9T7JHCAV/J. Phys. Chem. A 2011 Kysilka.pdf;/Users/dasirianni/Zotero/storage/YX2NRW6N/J. Phys. Chem. A 2011 Kysilka.pdf}
}

@article{lai2020,
  title = {Triplet {{Sensitization}} and {{Photon Upconversion Using InP-Based Quantum Dots}}},
  author = {Lai, Runchen and Sang, Youbao and Zhao, Yang and Wu, Kaifeng},
  year = {2020},
  month = nov,
  journal = {J. Am. Chem. Soc.},
  volume = {142},
  number = {47},
  pages = {19825--19829},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/jacs.0c09547},
  urldate = {2023-06-05},
  abstract = {Molecular triplet sensitization using colloidal semiconductor nanocrystals or quantum dots (QDs) is important for many photochemical and photonic applications. Current QD sensitizers often contain toxic elements such as Cd and Pb. In order to ``go green'' with these sensitizers, we investigate triplet energy transfer from InP-based QDs. Time-resolved spectroscopy studies revealed picosecond hole trapping in core-only QDs, which could complicate and/or inhibit energy transfer. We therefore developed InP/ZnSe/ZnS core/shell QDs that effectively suppressed hole trapping and meanwhile allowed for triplet energy transfer to surfaceanchored anthracene acceptors with an efficiency of 84\%. The sensitized molecular triplets participated in triplet-tripletannihilation, enabling photon upconversion with a normalized quantum yield reaching 10.0\% {$\pm$} 0.1\%. This study demonstrates that nontoxic InP-based QDs can be engineered to be on par with state-of-the-art Cd- or Pb-containing QDs for use as triplet sensitizers.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/BKNWTGAT/Lai et al. - 2020 - Triplet Sensitization and Photon Upconversion Usin.pdf}
}

@article{lane2013,
  title = {{{CCSDTQ Optimized Geometry}} of {{Water Dimer}}},
  author = {Lane, Joseph R},
  year = {2013},
  month = jan,
  journal = {J. Chem. Theory Comput.},
  volume = {9},
  number = {1},
  pages = {316--323},
  doi = {10.1021/ct300832f},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/9B2A2HKR/J. Chem. Theory Comput. 2013 Lane.pdf;/Users/dasirianni/Zotero/storage/HXLV5S8H/J. Chem. Theory Comput. 2013 Lane.pdf}
}

@article{langer2023,
  title = {Polymorphism of {{Butyl Ester}} of {{Oleanolic Acid}}\textemdash{{The Dominance}} of {{Dispersive Interactions}} over {{Electrostatic}}},
  author = {Langer, Dominik and Wicher, Barbara and Dutkiewicz, Zbigniew and {Bendzinska-Berus}, Wioletta and {Bednarczyk-Cwynar}, Barbara and Tykarska, Ewa},
  year = {2023},
  month = jan,
  journal = {International Journal of Molecular Sciences},
  volume = {24},
  number = {7},
  pages = {6572},
  publisher = {{Multidisciplinary Digital Publishing Institute}},
  issn = {1422-0067},
  doi = {10.3390/ijms24076572},
  urldate = {2023-04-07},
  abstract = {Oleanolic (OA) and glycyrrhetinic acids (GE), as well as their derivatives, show a variety of pharmacological properties. Their crystal structures provide valuable information related to the assembly modes of these biologically active compounds. In the known-to-date crystals of OA esters, their 11-oxo derivatives, and GE ester crystals, triterpenes associate, forming different types of ribbons and layers whose construction is based mainly on van der Waals forces and weak C-H{$\cdot\cdot\cdot$}O interactions. New crystal structures of 11-oxo OA methyl ester and the polymorph of OA butyl ester reveal an alternative aggregation mode. Supramolecular architectures consist of helical chains which are stabilized by hydrogen bonds of O-H{$\cdot\cdot\cdot$}O type. It was found that two polymorphic forms of butyl OA ester (layered and helical) are related monotropically. In a structure of metastable form, O-H{$\cdot\cdot\cdot$}O hydrogen bonds occur, while the thermodynamically preferred phase is governed mainly by van der Waals interactions. The intermolecular interaction energies calculated using CrystalExplorer, PIXEL, and Psi4 programs showed that even in motifs formed through O-H{$\cdot\cdot\cdot$}O hydrogen bonds, the dispersive forces have a significant impact.},
  copyright = {http://creativecommons.org/licenses/by/3.0/},
  langid = {english},
  keywords = {crystal structures,differential scanning calorimetry,hydrogen bonds,hydrophobic interactions,intermolecular energies calculations,intermolecular interaction,monotropic polymorphs,oleanolic acid esters,triterpenes},
  file = {/Users/dasirianni/Zotero/storage/3KUE5BAE/Langer et al. - 2023 - Polymorphism of Butyl Ester of Oleanolic Acid—The .pdf}
}

@article{langer2023a,
  title = {Polymorphism of {{Butyl Ester}} of {{Oleanolic Acid}}\textemdash{{The Dominance}} of {{Dispersive Interactions}} over {{Electrostatic}}},
  author = {Langer, Dominik and Wicher, Barbara and Dutkiewicz, Zbigniew and {Bendzinska-Berus}, Wioletta and {Bednarczyk-Cwynar}, Barbara and Tykarska, Ewa},
  year = {2023},
  month = jan,
  journal = {International Journal of Molecular Sciences},
  volume = {24},
  number = {7},
  pages = {6572},
  publisher = {{Multidisciplinary Digital Publishing Institute}},
  issn = {1422-0067},
  doi = {10.3390/ijms24076572},
  urldate = {2023-07-06},
  abstract = {Oleanolic (OA) and glycyrrhetinic acids (GE), as well as their derivatives, show a variety of pharmacological properties. Their crystal structures provide valuable information related to the assembly modes of these biologically active compounds. In the known-to-date crystals of OA esters, their 11-oxo derivatives, and GE ester crystals, triterpenes associate, forming different types of ribbons and layers whose construction is based mainly on van der Waals forces and weak C-H{$\cdot\cdot\cdot$}O interactions. New crystal structures of 11-oxo OA methyl ester and the polymorph of OA butyl ester reveal an alternative aggregation mode. Supramolecular architectures consist of helical chains which are stabilized by hydrogen bonds of O-H{$\cdot\cdot\cdot$}O type. It was found that two polymorphic forms of butyl OA ester (layered and helical) are related monotropically. In a structure of metastable form, O-H{$\cdot\cdot\cdot$}O hydrogen bonds occur, while the thermodynamically preferred phase is governed mainly by van der Waals interactions. The intermolecular interaction energies calculated using CrystalExplorer, PIXEL, and Psi4 programs showed that even in motifs formed through O-H{$\cdot\cdot\cdot$}O hydrogen bonds, the dispersive forces have a significant impact.},
  copyright = {http://creativecommons.org/licenses/by/3.0/},
  langid = {english},
  keywords = {crystal structures,differential scanning calorimetry,hydrogen bonds,hydrophobic interactions,intermolecular energies calculations,intermolecular interaction,monotropic polymorphs,oleanolic acid esters,triterpenes},
  file = {/Users/dasirianni/Zotero/storage/MN2GM59H/Langer et al. - 2023 - Polymorphism of Butyl Ester of Oleanolic Acid—The .pdf}
}

@article{langhoff1972,
  title = {Aspects of {{Time-Dependent Perturbation-Theory}}},
  author = {LANGHOFF, P W and EPSTEIN, S T and KARPLUS, M},
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  volume = {44},
  number = {3},
  pages = {602--\&},
  doi = {10.1103/RevModPhys.44.602},
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  file = {/Users/dasirianni/Zotero/storage/I36LMLF5/DB3538F2-5E3B-4DCA-9C23-AF3A786C2386.pdf;/Users/dasirianni/Zotero/storage/IFN4GSQM/DB3538F2-5E3B-4DCA-9C23-AF3A786C2386.pdf}
}

@article{lazar2013,
  title = {Adsorption of {{Small Organic Molecules}} on {{Graphene}}},
  author = {Lazar, Petr and Karlick{\'y}, Franti{\v s}ek and Jure{\v c}ka, Petr and Kocman, Mikul{\'a}{\v s} and Otyepkov{\'a}, Eva and {\v S}af{\'a}{\v r}ov{\'a}, Kl{\'a}ra and Otyepka, Michal},
  year = {2013},
  month = apr,
  journal = {J. Am. Chem. Soc.},
  volume = {135},
  number = {16},
  pages = {6372--6377},
  doi = {10.1021/ja403162r},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/LKDEC2F5/J. Am. Chem. Soc. 2013 Lazar.pdf}
}

@article{leang2014,
  title = {Quantum {{Chemical Calculations Using Accelerators}}: {{Migrating Matrix Operations}} to the {{NVIDIA Kepler GPU}} and the {{Intel Xeon Phi}}},
  author = {Leang, Sarom S and Rendell, Alistair P and Gordon, Mark S},
  year = {2014},
  month = feb,
  journal = {J. Chem. Theory Comput.},
  pages = {140224143427008},
  doi = {10.1021/ct4010596},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/UEKE4DJG/J. Chem. Theory Comput. 2014 Leang.pdf;/Users/dasirianni/Zotero/storage/WNEP4JVD/J. Chem. Theory Comput. 2014 Leang.pdf}
}

@article{lee1988,
  title = {Development of the {{Colle-Salvetti}} Correlation-Energy Formula into a Functional of the Electron Density},
  author = {Lee, Chengteh and Yang, Weitao and Parr, Robert G},
  year = {1988},
  journal = {Phys. Rev. B.},
  volume = {37},
  number = {2},
  pages = {785--789},
  doi = {10.1103/PhysRevB.37.785},
  abstract = {A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 3'7, 329 (1975)],in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the 1ocal kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle- Salvetti formulas, give correlation energies within a few percent.},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/KK5JNQHL/Phys. Rev. B. 1988 Lee.pdf;/Users/dasirianni/Zotero/storage/MQSBNFQL/Phys. Rev. B. 1988 Lee.pdf}
}

@article{lee2013,
  title = {Theoretical {{Investigation}} of {{CO 2Adsorption}} on {{Graphene}}},
  author = {Lee, Kun-Joon and Kim, Seung-Joon},
  year = {2013},
  month = oct,
  journal = {Bulletin of the Korean Chemical Society},
  volume = {34},
  number = {10},
  pages = {3022--3026},
  doi = {10.5012/bkcs.2013.34.10.3022},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/WW8MBZ84/Bulletin of the Korean Chemical Society 2013 Lee.pdf}
}

@article{lee2018,
  title = {Eliminating Spin-Contamination of Spin-Flip Time Dependent Density Functional Theory within Linear Response Formalism by the Use of Zeroth-Order Mixed-Reference ({{MR}}) Reduced Density Matrix},
  author = {Lee, Seunghoon and Filatov, Michael and Lee, Sangyoub and Choi, Cheol Ho},
  year = {2018},
  month = sep,
  journal = {J. Chem. Phys.},
  volume = {149},
  number = {10},
  pages = {104101},
  publisher = {{American Institute of Physics}},
  issn = {0021-9606},
  doi = {10.1063/1.5044202},
  urldate = {2022-06-09},
  abstract = {The use of the mixed reference (MR) reduced density matrix, which combines reduced density matrices of the MS = +1 and -1 triplet-ground states, is proposed in the context of the collinear spin-flip-time-dependent density functional theory (SF-TDDFT) methodology. The time-dependent Kohn-Sham equation with the mixed state is solved by the use of spinor-like open-shell orbitals within the linear response formalism, which enables to generate additional configurations in the realm of TD-DFT. The resulting MR-SF-TDDFT computational scheme has several advantages before the conventional collinear SF-TDDFT. The spin-contamination of the response states of SF-TDDFT is nearly removed. This considerably simplifies the identification of the excited states, especially in the ``black-box'' type applications, such as the automatic geometry optimization, reaction path following, or molecular dynamics simulations. With the new methodology, the accuracy of the description of the excited states is improved as compared to the collinear SF-TDDFT. Several test examples, which include systems typified by strong non-dynamic correlation, orbital (near) degeneracy, and conical intersections, are given to illustrate the performance of the new method.}
}

@article{lee2018a,
  title = {Eliminating Spin-Contamination of Spin-Flip Time Dependent Density Functional Theory within Linear Response Formalism by the Use of Zeroth-Order Mixed-Reference ({{MR}}) Reduced Density Matrix},
  author = {Lee, Seunghoon and Filatov, Michael and Lee, Sangyoub and Choi, Cheol Ho},
  year = {2018},
  month = sep,
  journal = {The Journal of Chemical Physics},
  volume = {149},
  number = {10},
  pages = {104101},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.5044202},
  urldate = {2022-06-09},
  langid = {english},
  file = {/Users/dasirianni/Zotero/storage/ZC8Y7M3H/Lee et al. - 2018 - Eliminating spin-contamination of spin-flip time d.pdf}
}

@article{lee2019,
  title = {Enthalpy\textendash{{Entropy Interplay}} in {$\pi$}-{{Stacking Interaction}} of {{Benzene Dimer}} in {{Water}}},
  author = {Lee, Hankyul and Dehez, Fran{\c c}ois and {ORCID: 0000-0002-9122-1698}, Christophe Chipot and {ORCID: 0000-0002-2403-2766}, Hyung-Kyu Lim and {ORCID: 0000-0001-8261-9381}, Hyungjun Kim},
  year = {2019},
  month = feb,
  journal = {J. Chem. Theory Comput.},
  pages = {1--8},
  publisher = {{American Chemical Society}},
  doi = {10.1021/acs.jctc.8b00880},
  file = {/Users/dasirianni/Zotero/storage/AUUHKJIM/DEA04D93-8038-43FA-A19C-19F96B79AE9D.pdf;/Users/dasirianni/Zotero/storage/UQ34ZKGQ/DEA04D93-8038-43FA-A19C-19F96B79AE9D.pdf}
}

@article{lee2023,
  title = {Evaluating the Evidence for Exponential Quantum Advantage in Ground-State Quantum Chemistry},
  author = {Lee, Seunghoon and Lee, Joonho and Zhai, Huanchen and Tong, Yu and Dalzell, Alexander M. and Kumar, Ashutosh and Helms, Phillip and Gray, Johnnie and Cui, Zhi-Hao and Liu, Wenyuan and Kastoryano, Michael and Babbush, Ryan and Preskill, John and Reichman, David R. and Campbell, Earl T. and Valeev, Edward F. and Lin, Lin and Chan, Garnet Kin-Lic},
  year = {2023},
  month = apr,
  journal = {Nat Commun},
  volume = {14},
  number = {1},
  pages = {1952},
  publisher = {{Nature Publishing Group}},
  issn = {2041-1723},
  doi = {10.1038/s41467-023-37587-6},
  urldate = {2023-07-06},
  abstract = {Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.},
  copyright = {2023 The Author(s)},
  langid = {english},
  keywords = {Quantum chemistry,Quantum simulation},
  file = {/Users/dasirianni/Zotero/storage/MTHDT2V8/Lee et al. - 2023 - Evaluating the evidence for exponential quantum ad.pdf}
}

@article{lengsfield1980,
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}

@article{lengsfield1982,
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@article{levchenko2004,
  title = {Equation-of-Motion Spin-Flip Coupled-Cluster Model with Single and Double Substitutions: {{Theory}} and Application to Cyclobutadiene},
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  author = {Levchenko, Sergey V. and Krylov, Anna I.},
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}

@book{levine2000,
  title = {Quantum {{Chemistry}}},
  author = {Levine, Ira N},
  year = {2000},
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  publisher = {{Prentice-Hall}},
  address = {{New Jersey}}
}

@article{li2013,
  title = {{{XH}}/{$\pi$} ({{X}}= {{C}}, {{Si}}) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures},
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  abstract = {The lack of a band gap has greatly hindered the applications of graphene in electronic devices. By means of dispersion-corrected density functional theory computations, we demonstrated that considerable CH/{$\pi$} interactions exist between graphene and its fully (graphane) or patterned partially (C4H) hydrogenated derivatives. Due to the equivalence breaking of two sublattices of graphene, a 90 meV band gap is opened in the graphene/C4H bilayer. The band gap can be further increased to 270 meV by sandwiching graphene between two C4H layers. By taking advantage of the similar SiH/ {$\pi$} interactions, a 120 meV band gap also can be opened for silicene. Interestingly, the high carrier mobility of graphene/silicene can be well-preserved. Our theoretical results suggest a rather practical solution for gap opening of graphene and silicene, which would allow them to serve as field effect transistors and other nanodevices.},
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}

@article{li2014,
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@article{li2015,
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@article{li2023,
  title = {Noncollinear and {{Spin-Flip TDDFT}} in {{Multicollinear Approach}}},
  author = {Li, Hao and Pu, Zhichen and Sun, Qiming and Gao, Yi Qin and Xiao, Yunlong},
  year = {2023},
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  issn = {1549-9618},
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  urldate = {2023-07-06},
  abstract = {Time-dependent density functional theory (TDDFT) is one of the most important tools for investigating the excited states of electrons. The TDDFT calculation for spin-conserving excitation, where collinear functionals are sufficient, has obtained great success and has become routine. However, TDDFT for noncollinear and spin-flip excitations, where noncollinear functionals are needed, is less widespread and still a challenge nowadays. This challenge lies in the severe numerical instabilities that root in the second-order derivatives of commonly used noncollinear functionals. To be free from this problem radically, noncollinear functionals with numerical stable derivatives are desired, and our recently developed approach, called the multicollinear approach, provides an option. In this work, the multicollinear approach is implemented in noncollinear and spin-flip TDDFT, and prototypical tests are given.}
}

@article{lin2006,
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@article{lin2010,
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@book{lindley1993,
  title = {The End of Physics},
  author = {Lindley, David},
  year = {1993},
  month = may,
  series = {The Myth of a Unified Theory},
  publisher = {{Basic Books}},
  abstract = {A thought-provoking critique of the search for a unified theory that would define the entire physical world traces the history of particle physics and argues that a unified theory would be untestable, as well as a detriment to modern physics.},
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}

@misc{linstrom1997,
  title = {{{NIST Chemistry WebBook}}, {{NIST Standard Reference Database}} 69},
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  year = {1997},
  publisher = {{National Institute of Standards and Technology}},
  doi = {10.18434/T4D303},
  urldate = {2022-05-26},
  copyright = {License Information for NIST data},
  langid = {english}
}

@article{lithoxoos2010,
  title = {Adsorption of {{N}}{\textsubscript{2}}, {{CH}}{\textsubscript{4}}, {{CO}} and {{CO}}{\textsubscript{2}} Gases in Single Walled Carbon Nanotubes: {{A}} Combined Experimental and {{Monte Carlo}} Molecular Simulation Study},
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  abstract = {... It is well known that the capability of porous solids to adsorb gases (or vapors ... arrangement of the adsorbed molecules , based on the assumption that each adsorption site can ... Therefore, the lattice of the adsorbed molecules within the cylindrical nanopore will be constituted of a ...},
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}

@article{liu2011,
  title = {{{CO 2Adsorption}} on {{Carbon Models}} of {{Organic Constituents}} of {{Gas Shale}} and {{Coal}}},
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@article{liu2012,
  title = {Windowed {{Carbon Nanotubes}} for {{Efficient CO}}{\textsubscript{2 }}{{Removal}} from {{Natural Gas}}},
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@article{liu2023,
  title = {Improved {{Elastic Image Pair Method}} for {{Finding Transition States}}},
  author = {Liu, Yangqiu and Qi, Hexiang and Lei, Ming},
  year = {2023},
  month = mar,
  journal = {J. Chem. Theory Comput.},
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  urldate = {2023-04-05},
  abstract = {The elastic image pair (EIP) method is a robust method for finding approximate transition states between two local minima. However, the original implementation of the method had some limitations. In this work, we present an improved EIP method, in which the moving procedure of the image pair and the convergence strategy are modified. In addition, this method is combined with the rational function optimization method to give exact transition states. Tests on a set of 45 different reactions show the reliability and efficiency in finding transition states.},
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  file = {/Users/dasirianni/Zotero/storage/QQHI4CT8/Liu et al. - 2023 - Improved Elastic Image Pair Method for Finding Tra.pdf}
}

@article{liu2023a,
  title = {Improved {{Elastic Image Pair Method}} for {{Finding Transition States}}},
  author = {Liu, Yangqiu and Qi, Hexiang and Lei, Ming},
  year = {2023},
  month = apr,
  journal = {J. Chem. Theory Comput.},
  volume = {19},
  number = {8},
  pages = {2410--2417},
  publisher = {{American Chemical Society}},
  issn = {1549-9618},
  doi = {10.1021/acs.jctc.3c00151},
  urldate = {2023-07-06},
  abstract = {The elastic image pair (EIP) method is a robust method for finding approximate transition states between two local minima. However, the original implementation of the method had some limitations. In this work, we present an improved EIP method, in which the moving procedure of the image pair and the convergence strategy are modified. In addition, this method is combined with the rational function optimization method to give exact transition states. Tests on a set of 45 different reactions show the reliability and efficiency in finding transition states.}
}

@article{london1930,
  title = {Properties and Applications of Intermolecular Forces},
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  abstract = {Fragment-based methods promise accurate energetics at a cost that scales linearly with the number of fragments. This promise is founded on the premise that the many-body expansion (or another similar energy decomposition) needs to only consider spatially local many-body interactions. Experience and chemical intuition suggest that typically at most four-body interactions are required for high accuracy. Bettens and co-workers [J. Chem. Theory Comput. 2014 9, 3699\textemdash 3707] published a detailed study showing that for moderately sized water clusters, basis set superposition error (BSSE) undermines this premise. Ultimately, they were able to overcome BSSE by performing all computations in the supersystem basis set, but such a solution destroys the reduced computational scaling of fragment-based methods. Their findings led them to suggest that there is ``trouble with the many-body expansion''. Since then, a subsequent follow-up study from Bettens and co-workers [J. Chem. Theory. Comput. 2015, 11, 5132\textendash 5143] as well as a related study by Mayer and Bak\'o [J. Chem. Theory Comput. 2017, 13, 1883\textemdash 1886] have proposed new frameworks for understanding BSSE in the many-body expansion. Although the two frameworks ultimately propose the same working set of equations to the BSSE problem, their interpretations are quite different, even disagreeing on whether or not the solution is an approximation. In this work we propose a more general BSSE framework. We then show that, somewhat paradoxically, the two interpretations are compatible and amount to two different ``normalization'' conditions. Finally, we consider applications of these BSSE frameworks to small water clusters, where we focus on replicating high-accuracy coupled cluster benchmarks. Ultimately, we show for water clusters, using the present framework, that one can obtain results that are within {$\pm$}0.5 kcal mol\textendash 1 of the coupled cluster complete basis set limit without considering anymore than a correlated three-body computation in a quadruple-{$\zeta$} basis set and a four-body triple-{$\zeta$} Hartree\textendash Fock computation.},
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}

@article{london1937,
  title = {The General Theory of Molecular Forces},
  author = {London, F},
  year = {1937},
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  volume = {33},
  pages = {8b--26},
  publisher = {{The Royal Society of Chemistry}},
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}

@article{lu2008,
  title = {Comparative {{Study}} of {{CO 2Capture}} by {{Carbon Nanotubes}}, {{Activated Carbons}}, and {{Zeolites}}},
  author = {Lu, Chungsying and Bai, Hsunling and Wu, Bilen and Su, Fengsheng and Hwang, Jyh Feng},
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  journal = {Energy Fuels},
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}

@article{ludlum2021,
  title = {Group {{Projects}} in {{Higher Education}}: {{How Demographic Factors Affect Student Perceptions}} of {{Grading}}, {{Leadership Roles}}, {{Assessment}}, and {{Applicability}}},
  shorttitle = {Group {{Projects}} in {{Higher Education}}},
  author = {Ludlum, Marty and Conklin, Michael and Tiger, Andrew},
  year = {2021},
  month = mar,
  journal = {Journal of Higher Education Theory and Practice},
  volume = {21},
  number = {1},
  issn = {2158-3595},
  doi = {10.33423/jhetp.v21i1.4034},
  urldate = {2022-07-13},
  abstract = {This Article reports the findings of a 2020 multi-campus study on students' attitudes regarding group work assignments. Group work topics evaluated include assessment, formation, frequency, size, real-world applicability, efficiency, and learning outcomes. While student perceptions are generally negative toward group work, they also recognize the importance of the practice. When the data is analyzed based on demographic factors such as gender, religion, and academic major, interesting differences are discovered that illuminate potential causes for different views on group work. The Article concludes with implications for further research in this area.},
  copyright = {Copyright (c) 2021 Journal of Higher Education Theory and Practice},
  langid = {english},
  keywords = {assessment,gender,group formation,group projects,group work,survey},
  file = {/Users/dasirianni/Zotero/storage/RMR3PHPE/Ludlum et al. - 2021 - Group Projects in Higher Education How Demographi.pdf}
}

@article{luehr2015,
  title = {Ab {{InitioInteractive Molecular Dynamics}} on {{Graphical Processing Units}} ({{GPUs}})},
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}

@article{luxon2018,
  title = {An {\emph{Ab }}{{{\emph{Initio}}}} {{Exploration}} of the {{Bergman Cyclization}}},
  author = {Luxon, Adam R. and Orms, Natalie and Kanters, Ren{\'e} and Krylov, Anna I. and Parish, Carol A.},
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  urldate = {2022-01-12},
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}

@article{lyakh2012,
  title = {Multireference {{Nature}} of {{Chemistry}}: {{The Coupled-Cluster View}}},
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@article{ma2018,
  title = {Explicitly Correlated Local Coupled-Cluster Methods Using Pair Natural Orbitals},
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}

@article{macaluso2004,
  title = {Dicyclobuta[de,Ij]Naphthalene and {{Dicyclopenta}}[Cd,Gh]Pentalene: {{A Theoretical Study}}},
  shorttitle = {Dicyclobuta[ {\emph{d}} {\emph{e}} , {\emph{i}} {\emph{j}} ]Naphthalene and {{Dicyclopenta}}[ {\emph{c}} {\emph{d}} , {\emph{Gh}} ]Pentalene},
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  urldate = {2022-02-21},
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}

@article{macdonell2022,
  title = {A {{Comparison}} of {{Partial Atomic Charges}} for {{Electronically Excited States}}},
  author = {MacDonell, Ryan J. and Patchkovskii, Serguei and Schuurman, Michael S.},
  year = {2022},
  month = feb,
  journal = {J. Chem. Theory Comput.},
  volume = {18},
  number = {2},
  pages = {1061--1071},
  issn = {1549-9618, 1549-9626},
  doi = {10.1021/acs.jctc.1c01101},
  urldate = {2022-04-27},
  abstract = {Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule. However, the use of partial atomic charges remains relatively uncommon in the characterization of excited-state electronic structure. Here, we show how wellestablished partial atomic charge methods perform for interatomic, intermolecular, and interbond electron transfer in electronically excited states. Our results demonstrate the utility of real-space partial atomic charges for interpreting the electronic structures that arise in excited-state processes. Furthermore, we show how this analysis can be used to demonstrate that analogous electronic structures arise near photochemically relevant conical intersection regions for several conjugated polyenes. On the basis of our analysis, we find that charges computed using the iterative Hirshfeld approach provide results which are consistent with chemical intuition and are transferable between homologous molecular systems.},
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}

@article{mackie2011,
  title = {{{CO2}} Adsorption by Nitrogen-Doped Carbon Nanotubes Predicted by Density-Functional Theory with Dispersion-Correcting Potentials},
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}

@article{madhavisastry2013,
  title = {Protein and Ligand Preparation: Parameters, Protocols, and Influence on Virtual Screening Enrichments},
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}

@incollection{magers2021,
  title = {{{PSI4EDUCATION}}: {{Free}} and {{Open-Source Programing Activities}} for {{Chemical Education}} with {{Free}} and {{Open-Source Software}}},
  shorttitle = {{{PSI4EDUCATION}}},
  booktitle = {{{ACS Symposium Series}}},
  author = {Magers, D. Brandon and Ch{\'a}vez, Victor H. and Peyton, Benjamin G. and Sirianni, Dominic A. and Fortenberry, Ryan C. and Ringer McDonald, Ashley},
  editor = {Ringer McDonald, Ashley and Nash, Jessica A.},
  year = {2021},
  month = jul,
  volume = {1387},
  pages = {107--122},
  publisher = {{American Chemical Society}},
  address = {{Washington, DC}},
  doi = {10.1021/bk-2021-1387.ch008},
  urldate = {2023-02-03},
  isbn = {978-0-8412-9819-4 978-0-8412-9817-0},
  lang

repository: dsirianni/hiTeX

repo_name: dsirianni/hiTeX