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Refinado por: Base de dados/Biblioteca: American Chemical Society Journals remover assunto: Physics, Atomic, Molecular & Chemical remover Physics remover Computer Simulation remover
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A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
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A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

Stair, Nicholas H ; Huang, Renke ; Evangelista, Francesco A

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2236-2245 [Periódico revisado por pares]

United States: American Chemical Society

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2
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
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ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

Tian, Chuan ; Kasavajhala, Koushik ; Belfon, Kellon A. A ; Raguette, Lauren ; Huang, He ; Migues, Angela N ; Bickel, John ; Wang, Yuzhang ; Pincay, Jorge ; Wu, Qin ; Simmerling, Carlos

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.528-552 [Periódico revisado por pares]

United States: American Chemical Society

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3
OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight
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OpenMolcas: From Source Code to Insight

Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ; Autschbach, Jochen ; Bao, Jie J ; Bokarev, Sergey I ; Bogdanov, Nikolay A ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Creutzberg, Joel ; Dattani, Nike ; Delcey, Mickaël G ; Dong, Sijia S ; Dreuw, Andreas ; Freitag, Leon ; Frutos, Luis Manuel ; Gagliardi, Laura ; Gendron, Frédéric ; Giussani, Angelo ; González, Leticia ; Grell, Gilbert ; Guo, Meiyuan ; Hoyer, Chad E ; Johansson, Marcus ; Keller, Sebastian ; Knecht, Stefan ; Kovačević, Goran ; Källman, Erik ; Li Manni, Giovanni ; Lundberg, Marcus ; Ma, Yingjin ; Mai, Sebastian ; Malhado, João Pedro ; Malmqvist, Per Åke ; Marquetand, Philipp ; Mewes, Stefanie A ; Norell, Jesper ; Olivucci, Massimo ; Oppel, Markus ; Phung, Quan Manh ; Pierloot, Kristine ; Plasser, Felix ; Reiher, Markus ; Sand, Andrew M ; Schapiro, Igor ; Sharma, Prachi ; Stein, Christopher J ; Sørensen, Lasse Kragh ; Truhlar, Donald G ; Ugandi, Mihkel ; Ungur, Liviu ; Valentini, Alessio ; Vancoillie, Steven ; Veryazov, Valera ; Weser, Oskar ; Wesołowski, Tomasz A ; Widmark, Per-Olof ; Wouters, Sebastian ; Zech, Alexander ; Zobel, J. Patrick ; Lindh, Roland

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.5925-5964 [Periódico revisado por pares]

United States: American Chemical Society

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4
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models
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PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models

Scherer, Martin K ; Trendelkamp-Schroer, Benjamin ; Paul, Fabian ; Pérez-Hernández, Guillermo ; Hoffmann, Moritz ; Plattner, Nuria ; Wehmeyer, Christoph ; Prinz, Jan-Hendrik ; Noé, Frank

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5525-5542 [Periódico revisado por pares]

United States: American Chemical Society

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5
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
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PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

Unke, Oliver T ; Meuwly, Markus

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3678-3693 [Periódico revisado por pares]

United States: American Chemical Society

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6
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

Miao, Yinglong ; Feher, Victoria A ; McCammon, J. Andrew

Journal of chemical theory and computation, 2015-08, Vol.11 (8), p.3584-3595 [Periódico revisado por pares]

United States: American Chemical Society

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7
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
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Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Grimme, Stefan

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2847-2862 [Periódico revisado por pares]

United States: American Chemical Society

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8
Is the Trotterized UCCSD Ansatz Chemically Well-Defined?
Is the Trotterized UCCSD Ansatz Chemically Well-Defined?
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Is the Trotterized UCCSD Ansatz Chemically Well-Defined?

Grimsley, Harper R ; Claudino, Daniel ; Economou, Sophia E ; Barnes, Edwin ; Mayhall, Nicholas J

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.1-6 [Periódico revisado por pares]

United States: American Chemical Society

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9
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
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CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Lee, Jumin ; Cheng, Xi ; Swails, Jason M ; Yeom, Min Sun ; Eastman, Peter K ; Lemkul, Justin A ; Wei, Shuai ; Buckner, Joshua ; Jeong, Jong Cheol ; Qi, Yifei ; Jo, Sunhwan ; Pande, Vijay S ; Case, David A ; Brooks, Charles L ; MacKerell, Alexander D ; Klauda, Jeffery B ; Im, Wonpil

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.405-413 [Periódico revisado por pares]

United States: American Chemical Society

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10
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
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Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

Singraber, Andreas ; Behler, Jörg ; Dellago, Christoph

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1827-1840 [Periódico revisado por pares]

United States: American Chemical Society

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