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Refinado por: Base de dados/Biblioteca: Science Citation Index Expanded (Web of Science) remover assunto: Thermodynamics remover
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1
Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models
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Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models

Zhang, Pan ; Shen, Lin ; Yang, Weitao

The journal of physical chemistry. B, 2019-01, Vol.123 (4), p.901-908 [Periódico revisado por pares]

United States: American Chemical Society

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Statistical mechanics of glass
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Statistical mechanics of glass

Mauro, John C. ; Smedskjaer, Morten M.

Journal of non-crystalline solids, 2014-08, Vol.396-397, p.41-53 [Periódico revisado por pares]

Oxford: Elsevier B.V

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3
First-Principles Statistical Mechanics of Multicomponent Crystals
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First-Principles Statistical Mechanics of Multicomponent Crystals

Van der Ven, A ; Thomas, J.C ; Puchala, B ; Natarajan, A.R

Annual review of materials research, 2018-07, Vol.48 (1), p.27-55 [Periódico revisado por pares]

Annual Reviews

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4
Continuum mechanics with torsion
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Continuum mechanics with torsion

Peshkov, Ilya ; Romenski, Evgeniy ; Dumbser, Michael

Continuum mechanics and thermodynamics, 2019-09, Vol.31 (5), p.1517-1541 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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5
Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water Solutions
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Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water Solutions

Löytynoja, T ; Niskanen, J ; Jänkälä, K ; Vahtras, O ; Rinkevicius, Z ; Ågren, H

The journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13217-13225 [Periódico revisado por pares]

United States: American Chemical Society

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6
Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations
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Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations

Ardèvol, Albert ; Rovira, Carme

Journal of the American Chemical Society, 2015-06, Vol.137 (24), p.7528-7547 [Periódico revisado por pares]

United States: American Chemical Society

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7
From quantum chaos and eigenstate thermalization to statistical mechanics and thermodynamics
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From quantum chaos and eigenstate thermalization to statistical mechanics and thermodynamics

D'Alessio, Luca ; Kafri, Yariv ; Polkovnikov, Anatoli ; Rigol, Marcos

Advances in physics, 2016-05, Vol.65 (3), p.239-362 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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8
Rational Redesign of Enzyme via the Combination of Quantum Mechanics/Molecular Mechanics, Molecular Dynamics, and Structural Biology Study
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Rational Redesign of Enzyme via the Combination of Quantum Mechanics/Molecular Mechanics, Molecular Dynamics, and Structural Biology Study

Lin, Hong-Yan ; Chen, Xi ; Dong, Jin ; Yang, Jing-Fang ; Xiao, Han ; Ye, Ying ; Li, Lin-Hui ; Zhan, Chang-Guo ; Yang, Wen-Chao ; Yang, Guang-Fu

Journal of the American Chemical Society, 2021-09, Vol.143 (38), p.15674-15687 [Periódico revisado por pares]

United States: American Chemical Society

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9
A unified phase-field theory for the mechanics of damage and quasi-brittle failure
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A unified phase-field theory for the mechanics of damage and quasi-brittle failure

Wu, Jian-Ying

Journal of the mechanics and physics of solids, 2017-06, Vol.103, p.72-99 [Periódico revisado por pares]

London: Elsevier Ltd

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10
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
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Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

Sharma, Sandeep ; Sivalingam, Kantharuban ; Neese, Frank ; Chan, Garnet Kin-Lic

Nature chemistry, 2014-10, Vol.6 (10), p.927-933 [Periódico revisado por pares]

England: Nature Publishing Group

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