Search Results - "The Journal of Chemical Physics" :: K.UTB vyhledávací portál

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Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

by Hill, J. Grant, Peterson, Kirk A.
Published in The Journal of chemical physics (28.12.2017)

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Targeted free energy estimation via learned mappings

by Wirnsberger, Peter, Ballard, Andrew J., Papamakarios, George, Abercrombie, Stuart, Racanière, Sébastien, Pritzel, Alexander, Jimenez Rezende, Danilo, Blundell, Charles
Published in The Journal of chemical physics (14.10.2020)

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The physics of active polymers and filaments

by Winkler, Roland G., Gompper, Gerhard
Published in The Journal of chemical physics (28.07.2020)

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An efficient and near linear scaling pair natural orbital based local coupled cluster method

by Riplinger, Christoph, Neese, Frank
Published in The Journal of chemical physics (21.01.2013)

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Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

by Melander, Marko M., Kuisma, Mikael J., Christensen, Thorbjørn Erik Køppen, Honkala, Karoliina
Published in The Journal of chemical physics (28.01.2019)

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Perspective: Kohn-Sham density functional theory descending a staircase

by Yu, Haoyu S., Li, Shaohong L., Truhlar, Donald G.
Published in The Journal of chemical physics (07.10.2016)

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Simple model for the electric field and spatial distribution of ions in a microdroplet

by Chamberlayne, Christian F., Zare, Richard N.
Published in The Journal of chemical physics (14.05.2020)

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Committee neural network potentials control generalization errors and enable active learning

by Schran, Christoph, Brezina, Krystof, Marsalek, Ondrej
Published in The Journal of chemical physics (14.09.2020)

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Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

by Nguyen, Thuong T., Székely, Eszter, Imbalzano, Giulio, Behler, Jörg, Csányi, Gábor, Ceriotti, Michele, Götz, Andreas W., Paesani, Francesco
Published in The Journal of chemical physics (28.06.2018)

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Perspective: Ultracold molecules and the dawn of cold controlled chemistry

by Balakrishnan, N.
Published in The Journal of chemical physics (21.10.2016)

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Long-range correlation energy calculated from coupled atomic response functions

by Ambrosetti, Alberto, Reilly, Anthony M., DiStasio, Robert A., Tkatchenko, Alexandre
Published in The Journal of chemical physics (14.05.2014)

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Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

by Mardirossian, Narbe, Head-Gordon, Martin
Published in The Journal of chemical physics (28.06.2018)

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Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

by Veit, Max, Wilkins, David M., Yang, Yang, DiStasio, Robert A., Ceriotti, Michele
Published in The Journal of chemical physics (14.07.2020)

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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

by Parker, Trent M., Burns, Lori A., Parrish, Robert M., Ryno, Alden G., Sherrill, C. David
Published in The Journal of chemical physics (07.03.2014)

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State predictive information bottleneck

by Wang, Dedi, Tiwary, Pratyush
Published in The Journal of chemical physics (07.04.2021)

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Machine learning of molecular properties: Locality and active learning

by Gubaev, Konstantin, Podryabinkin, Evgeny V., Shapeev, Alexander V.
Published in The Journal of chemical physics (28.06.2018)

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Operators in quantum machine learning: Response properties in chemical space

by Christensen, Anders S., Faber, Felix A., von Lilienfeld, O. Anatole
Published in The Journal of chemical physics (14.02.2019)

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Perspective: Multireference coupled cluster theories of dynamical electron correlation

by Evangelista, Francesco A.
Published in The Journal of chemical physics (21.07.2018)

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Model for disordered proteins with strongly sequence-dependent liquid phase behavior

by Statt, Antonia, Casademunt, Helena, Brangwynne, Clifford P., Panagiotopoulos, Athanassios Z.
Published in The Journal of chemical physics (21.02.2020)

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NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

by Guther, Kai, Anderson, Robert J., Blunt, Nick S., Bogdanov, Nikolay A., Cleland, Deidre, Dattani, Nike, Dobrautz, Werner, Ghanem, Khaldoon, Jeszenszki, Peter, Liebermann, Niklas, Manni, Giovanni Li, Lozovoi, Alexander Y., Luo, Hongjun, Ma, Dongxia, Merz, Florian, Overy, Catherine, Rampp, Markus, Samanta, Pradipta Kumar, Schwarz, Lauretta R., Shepherd, James J., Smart, Simon D., Vitale, Eugenio, Weser, Oskar, Booth, George H., Alavi, Ali
Published in The Journal of chemical physics (21.07.2020)

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