Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning ModelsZhang, Pan ; Shen, Lin ; Yang, WeitaoThe journal of physical chemistry. B, 2019-01, Vol.123 (4), p.901-908 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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2 |
Material Type: Artigo
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Statistical mechanics of glassMauro, 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.VTexto completo disponível |
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3 |
Material Type: Artigo
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First-Principles Statistical Mechanics of Multicomponent CrystalsVan der Ven, A ; Thomas, J.C ; Puchala, B ; Natarajan, A.RAnnual review of materials research, 2018-07, Vol.48 (1), p.27-55 [Periódico revisado por pares]Annual ReviewsTexto completo disponível |
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4 |
Material Type: Artigo
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Continuum mechanics with torsionPeshkov, Ilya ; Romenski, Evgeniy ; Dumbser, MichaelContinuum mechanics and thermodynamics, 2019-09, Vol.31 (5), p.1517-1541 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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5 |
Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water SolutionsLöytynoja, T ; Niskanen, J ; Jänkälä, K ; Vahtras, O ; Rinkevicius, Z ; Ågren, HThe journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13217-13225 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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6 |
Material Type: Artigo
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Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic SimulationsArdèvol, Albert ; Rovira, CarmeJournal of the American Chemical Society, 2015-06, Vol.137 (24), p.7528-7547 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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7 |
Material Type: Artigo
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From quantum chaos and eigenstate thermalization to statistical mechanics and thermodynamicsD'Alessio, Luca ; Kafri, Yariv ; Polkovnikov, Anatoli ; Rigol, MarcosAdvances in physics, 2016-05, Vol.65 (3), p.239-362 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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8 |
Material Type: Artigo
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Rational Redesign of Enzyme via the Combination of Quantum Mechanics/Molecular Mechanics, Molecular Dynamics, and Structural Biology StudyLin, Hong-Yan ; Chen, Xi ; Dong, Jin ; Yang, Jing-Fang ; Xiao, Han ; Ye, Ying ; Li, Lin-Hui ; Zhan, Chang-Guo ; Yang, Wen-Chao ; Yang, Guang-FuJournal of the American Chemical Society, 2021-09, Vol.143 (38), p.15674-15687 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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9 |
Material Type: Artigo
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A unified phase-field theory for the mechanics of damage and quasi-brittle failureWu, Jian-YingJournal of the mechanics and physics of solids, 2017-06, Vol.103, p.72-99 [Periódico revisado por pares]London: Elsevier LtdTexto completo disponível |
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10 |
Material Type: Artigo
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Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanicsSharma, Sandeep ; Sivalingam, Kantharuban ; Neese, Frank ; Chan, Garnet Kin-LicNature chemistry, 2014-10, Vol.6 (10), p.927-933 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |