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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, Narbe ; Head-Gordon, Martin

Molecular physics, 2017-10, Vol.115 (19), p.2315-2372 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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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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3
Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath
Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath
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Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath

Pérez-Ríos, J.

Molecular physics, 2021-04, Vol.119 (8), p.e1881637 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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4
Using collective variables to drive molecular dynamics simulations
Using collective variables to drive molecular dynamics simulations
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Using collective variables to drive molecular dynamics simulations

Fiorin, Giacomo ; Klein, Michael L. ; Hénin, Jérôme

Molecular physics, 2013-12, Vol.111 (22-23), p.3345-3362 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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5
Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation
Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation
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Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

Sidky, Hythem ; Chen, Wei ; Ferguson, Andrew L.

Molecular physics, 2020-03, Vol.118 (5) [Periódico revisado por pares]

Abingdon: Taylor & Francis

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6
2018 Table of static dipole polarizabilities of the neutral elements in the periodic table
2018 Table of static dipole polarizabilities of the neutral elements in the periodic table
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2018 Table of static dipole polarizabilities of the neutral elements in the periodic table

Schwerdtfeger, Peter ; Nagle, Jeffrey K.

Molecular physics, 2019-06, Vol.117 (9-12), p.1200-1225 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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7
Hamiltonian replica exchange in GROMACS: a flexible implementation
Hamiltonian replica exchange in GROMACS: a flexible implementation
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Hamiltonian replica exchange in GROMACS: a flexible implementation

Bussi, Giovanni

Molecular physics, 2014-02, Vol.112 (3-4), p.379-384 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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8
Manipulation of molecules with electromagnetic fields
Manipulation of molecules with electromagnetic fields
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Manipulation of molecules with electromagnetic fields

Lemeshko, Mikhail ; Krems, Roman V. ; Doyle, John M. ; Kais, Sabre

Molecular physics, 2013-07, Vol.111 (12-13), p.1648-1682 [Periódico revisado por pares]

Abingdon: Taylor & Francis Group

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9
MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials
MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials
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MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

Niu, Yingli ; Li, Wenqiang ; Peng, Qian ; Geng, Hua ; Yi, Yuanping ; Wang, Linjun ; Nan, Guangjun ; Wang, Dong ; Shuai, Zhigang

Molecular physics, 2018-04, Vol.116 (7-8), p.1078-1090 [Periódico revisado por pares]

Abingdon: Taylor & Francis Ltd

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10
Dieter Gerlich - a passion for molecular physics
Dieter Gerlich - a passion for molecular physics
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Dieter Gerlich - a passion for molecular physics

Molecular physics, 2024-01, Vol.122 (1-2) [Periódico revisado por pares]

Abingdon: Taylor & Francis

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