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21
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm
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Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

Artrith, Nongnuch ; Urban, Alexander ; Ceder, Gerbrand

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241711-241711 [Periódico revisado por pares]

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22
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
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Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

Wehmeyer, Christoph ; Noé, Frank

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241703-241703 [Periódico revisado por pares]

United States

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23
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Kühne, Thomas D. ; Iannuzzi, Marcella ; Del Ben, Mauro ; Rybkin, Vladimir V. ; Seewald, Patrick ; Stein, Frederick ; Laino, Teodoro ; Khaliullin, Rustam Z. ; Schütt, Ole ; Schiffmann, Florian ; Golze, Dorothea ; Wilhelm, Jan ; Chulkov, Sergey ; Bani-Hashemian, Mohammad Hossein ; Weber, Valéry ; Borštnik, Urban ; Taillefumier, Mathieu ; Jakobovits, Alice Shoshana ; Lazzaro, Alfio ; Pabst, Hans ; Müller, Tiziano ; Schade, Robert ; Guidon, Manuel ; Andermatt, Samuel ; Holmberg, Nico ; Schenter, Gregory K. ; Hehn, Anna ; Bussy, Augustin ; Belleflamme, Fabian ; Tabacchi, Gloria ; Glöß, Andreas ; Lass, Michael ; Bethune, Iain ; Mundy, Christopher J. ; Plessl, Christian ; Watkins, Matt ; VandeVondele, Joost ; Krack, Matthias ; Hutter, Jürg

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194103-194103 [Periódico revisado por pares]

United States: American Institute of Physics

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24
Perspective: Dissipative particle dynamics
Perspective: Dissipative particle dynamics
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Perspective: Dissipative particle dynamics

Español, Pep ; Warren, Patrick B.

The Journal of chemical physics, 2017-04, Vol.146 (15), p.150901-150901 [Periódico revisado por pares]

United States: American Institute of Physics

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25
Less is more: Sampling chemical space with active learning
Less is more: Sampling chemical space with active learning
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Less is more: Sampling chemical space with active learning

Smith, Justin S. ; Nebgen, Ben ; Lubbers, Nicholas ; Isayev, Olexandr ; Roitberg, Adrian E.

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241733-241733 [Periódico revisado por pares]

United States: American Institute of Physics

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26
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, Evgeny ; Gilbert, Andrew T. B. ; Feng, Xintian ; Mardirossian, Narbe ; White, Alec F. ; Coons, Marc P. ; Gan, Zhengting ; Kaliman, Ilya ; Kussmann, Jörg ; Lange, Adrian W. ; Levine, Daniel S. ; Plasser, Felix ; You, Zhi-Qiang ; Alguire, Ethan ; Andersen, Josefine H. ; Athavale, Vishikh ; Barton, Dennis ; Begam, Khadiza ; Behn, Andrew ; Carreras, Abel ; Chakraborty, Romit ; Chien, Alan D. ; Cofer-Shabica, Vale ; Dasgupta, Saswata ; de Wergifosse, Marc ; Diedenhofen, Michael ; Do, Hainam ; Fatehi, Shervin ; Goldey, Matthew ; Gulania, Sahil ; Gunina, Anastasia O. ; Jász, Ádám ; Kaduk, Benjamin ; Khistyaev, Kirill ; Klunzinger, Phil ; Koczor-Benda, Zsuzsanna ; Koh, Joong Hoon ; Kowalczyk, Tim ; Kue, Karl ; Kunitsa, Alexander ; Lefrancois, Daniel ; Lehtola, Susi ; Li, Yi-Pei ; Lin, Hung-Hsuan ; Liu, Fenglai ; Liu, Kuan-Yu ; Loipersberger, Matthias ; Manohar, Prashant ; Markovich, Thomas ; Maurer, Simon A. ; McLaughlin, Peter F. ; Menger, Maximilian F. S. J. ; Mewes, Stefanie A. ; Mullinax, J. Wayne ; Paul, Suranjan K. ; Pavošević, Fabijan ; Proynov, Emil I. ; Rask, Alan E. ; Richard, Ryan M. ; Rob, Fazle ; Scheele, Tarek ; Schneider, Matthias ; Sergueev, Nickolai ; Sharada, Shaama M. ; Skomorowski, Wojciech ; Stein, Christopher J. ; Tao, Zhen ; Tornai, Gábor J. ; Tsuchimochi, Takashi ; Veccham, Srimukh Prasad ; Wenzel, Jan ; Witte, Jon ; Yeganeh, Sina ; Zech, Alexander ; Zhang, Xing ; Zhang, Yu ; Coriani, Sonia ; DePrince, A. Eugene ; Dreuw, Andreas ; Furlani, Thomas R. ; Jagau, Thomas-C. ; Jung, Yousung ; Klamt, Andreas ; Lambrecht, Daniel S. ; McCurdy, C. William ; Neaton, Jeffrey B. ; Ochsenfeld, Christian ; Parkhill, John A. ; Peverati, Roberto ; Shao, Yihan ; Slipchenko, Lyudmila V. ; Steele, Ryan P. ; Thom, Alex J. W. ; Van Voorhis, Troy ; Wesolowski, Tomasz A. ; Whaley, K. Birgitta ; Zimmerman, Paul M. ; Head-Gordon, Martin ; Herbert, John M. ; Krylov, Anna I.

The Journal of chemical physics, 2021-08, Vol.155 (8), p.084801-084801 [Periódico revisado por pares]

United States: American Institute of Physics

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27
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, Stefan ; Antony, Jens ; Ehrlich, Stephan ; Krieg, Helge

The Journal of chemical physics, 2010-04, Vol.132 (15), p.154104-154104-19 [Periódico revisado por pares]

United States: American Institute of Physics

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28
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)
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Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)

Ribeiro, João Marcelo Lamim ; Bravo, Pablo ; Wang, Yihang ; Tiwary, Pratyush

The Journal of chemical physics, 2018-08, Vol.149 (7), p.072301-072301 [Periódico revisado por pares]

United States

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29
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
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Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

Imbalzano, Giulio ; Anelli, Andrea ; Giofré, Daniele ; Klees, Sinja ; Behler, Jörg ; Ceriotti, Michele

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241730-241730 [Periódico revisado por pares]

United States

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30
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
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Accurate statistical associating fluid theory for chain molecules formed from Mie segments

Lafitte, Thomas ; Apostolakou, Anastasia ; Avendaño, Carlos ; Galindo, Amparo ; Adjiman, Claire S ; Müller, Erich A ; Jackson, George

The Journal of chemical physics, 2013-10, Vol.139 (15), p.154504-154504 [Periódico revisado por pares]

United States

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