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Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
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Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry

Chan, Bun ; Gill, Peter M. W ; Kimura, Masanari

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3610-3622 [Periódico revisado por pares]

United States: American Chemical Society

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2
Simple Models for Difficult Electronic Excitations
Simple Models for Difficult Electronic Excitations
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Simple Models for Difficult Electronic Excitations

Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1501-1509 [Periódico revisado por pares]

United States: American Chemical Society

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3
Q-Chem: an engine for innovation
Q-Chem: an engine for innovation
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Q-Chem: an engine for innovation

Krylov, Anna I. ; Gill, Peter M.W.

Wiley interdisciplinary reviews. Computational molecular science, 2013-05, Vol.3 (3), p.317-326 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Yihan ; Gan, Zhengting ; Epifanovsky, Evgeny ; Gilbert, Andrew T.B. ; Kussmann, Joerg ; Lange, Adrian W. ; Ghosh, Debashree ; Goldey, Matthew ; Kaliman, Ilya ; Khaliullin, Rustam Z. ; Kuś, Tomasz ; Richard, Ryan M. ; Rohrdanz, Mary A. ; Steele, Ryan P. ; Sundstrom, Eric J. ; Zuev, Dmitry ; Albrecht, Ben ; Alguire, Ethan ; Beran, Gregory J. O. ; Berquist, Eric ; Brandhorst, Kai ; Brown, Shawn T. ; Casanova, David ; Chang, Chun-Min ; Chen, Yunqing ; Chien, Siu Hung ; Closser, Kristina D. ; Crittenden, Deborah L. ; Diedenhofen, Michael ; DiStasio, Robert A. ; Dutoi, Anthony D. ; Fatehi, Shervin ; Fusti-Molnar, Laszlo ; Ghysels, An ; Golubeva-Zadorozhnaya, Anna ; Gomes, Joseph ; Hanson-Heine, Magnus W.D. ; Harbach, Philipp H.P. ; Hauser, Andreas W. ; Holden, Zachary C. ; Jagau, Thomas-C. ; Ji, Hyunjun ; Kaduk, Benjamin ; Khistyaev, Kirill ; King, Rollin A. ; Klunzinger, Phil ; Kowalczyk, Tim ; Krauter, Caroline M. ; Laurent, Adèle D. ; Levchenko, Sergey V. ; Lin, Ching Yeh ; Liu, Fenglai ; Lochan, Rohini C. ; Mao, Shan-Ping ; Marenich, Aleksandr V. ; Oana, C. Melania ; Olivares-Amaya, Roberto ; O'Neill, Darragh P. ; Parkhill, John A. ; Perrine, Trilisa M. ; Peverati, Roberto ; Prociuk, Alexander ; Russ, Nicholas J. ; Sharada, Shaama M. ; Sharma, Sandeep ; Sodt, Alexander ; Stein, Tamar ; Stück, David ; Su, Yu-Chuan ; Thom, Alex J.W. ; Tsuchimochi, Takashi ; Vanovschi, Vitalii ; Vogt, Leslie ; Vydrov, Oleg ; Wenzel, Jan ; White, Alec ; Williams, Christopher F. ; Yang, Jun ; Yeganeh, Sina ; Zhang, Igor Ying ; Zhang, Xing ; Zhao, Yan ; Chan, Garnet K.L. ; Cramer, Christopher J. ; Gordon, Mark S. ; Hehre, Warren J. ; Klamt, Andreas ; Schaefer, Henry F. ; Truhlar, Donald G. ; Xu, Xin ; Dunietz, Barry D. ; Gwaltney, Steven R. ; Kong, Jing ; Liang, WanZhen ; Ochsenfeld, Christian ; Rassolov, Vitaly A. ; Van Voorhis, Troy ; Herbert, John M. ; Krylov, Anna I. ; Gill, Peter M.W.

Molecular physics, 2015-01, Vol.113 (2), p.184-215 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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5
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)

Gilbert, Andrew T. B ; Besley, Nicholas A ; Gill, Peter M. W

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.13164-13171 [Periódico revisado por pares]

United States: American Chemical Society

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6
How delocalized are the polyacenes?
How delocalized are the polyacenes?
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How delocalized are the polyacenes?

Mrovec, Martin ; Gill, Peter M. W.

Journal of computational chemistry, 2024-04, Vol.45 (11), p.701-709 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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7
The uniform electron gas
The uniform electron gas
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The uniform electron gas

Loos, Pierre-François ; Gill, Peter M. W.

Wiley interdisciplinary reviews. Computational molecular science, 2016-07, Vol.6 (4), p.410-429 [Periódico revisado por pares]

Hoboken, USA: Wiley Periodicals, Inc

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8
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Teale, Andrew M ; Helgaker, Trygve ; Savin, Andreas ; Adamo, Carlo ; Aradi, Bálint ; Arbuznikov, Alexei V ; Ayers, Paul W ; Baerends, Evert Jan ; Barone, Vincenzo ; Calaminici, Patrizia ; Cancès, Eric ; Carter, Emily A ; Chattaraj, Pratim Kumar ; Chermette, Henry ; Ciofini, Ilaria ; Crawford, T. Daniel ; De Proft, Frank ; Dobson, John F ; Draxl, Claudia ; Frauenheim, Thomas ; Fromager, Emmanuel ; Fuentealba, Patricio ; Gagliardi, Laura ; Galli, Giulia ; Gao, Jiali ; Geerlings, Paul ; Gidopoulos, Nikitas ; Gill, Peter M. W ; Gori-Giorgi, Paola ; Görling, Andreas ; Gould, Tim ; Grimme, Stefan ; Gritsenko, Oleg ; Jensen, Hans Jørgen Aagaard ; Johnson, Erin R ; Jones, Robert O ; Kaupp, Martin ; Köster, Andreas M ; Kronik, Leeor ; Krylov, Anna I ; Kvaal, Simen ; Laestadius, Andre ; Levy, Mel ; Lewin, Mathieu ; Liu, Shubin ; Loos, Pierre-François ; Maitra, Neepa T ; Neese, Frank ; Perdew, John P ; Pernal, Katarzyna ; Pernot, Pascal ; Piecuch, Piotr ; Rebolini, Elisa ; Reining, Lucia ; Romaniello, Pina ; Ruzsinszky, Adrienn ; Salahub, Dennis R ; Scheffler, Matthias ; Schwerdtfeger, Peter ; Staroverov, Viktor N ; Sun, Jianwei ; Tellgren, Erik ; Tozer, David J ; Trickey, Samuel B ; Ullrich, Carsten A ; Vela, Alberto ; Vignale, Giovanni ; Wesolowski, Tomasz A ; Xu, Xin ; Yang, Weitao

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (47), p.287-28781 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Self-consistent-field calculations of core excited states
Self-consistent-field calculations of core excited states
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Self-consistent-field calculations of core excited states

Besley, Nicholas A. ; Gilbert, Andrew T. B. ; Gill, Peter M. W.

The Journal of chemical physics, 2009-03, Vol.130 (12), p.124308-124308-7 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Economical Models for Electron Densities
Economical Models for Electron Densities
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Economical Models for Electron Densities

Black, Ellena K. G. ; Gill, Peter M. W.

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (44), p.9346-9356 [Periódico revisado por pares]

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