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| 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 |
| 2 |
Material Type: Artigo
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Colloquium : Statistical mechanics and thermodynamics at strong coupling: Quantum and classicalTalkner, Peter ; Hänggi, PeterReviews of modern physics, 2020-10, Vol.92 (4), p.1, Article 041002 [Periódico revisado por pares]College Park: American Institute of PhysicsTexto completo disponível |
| 3 |
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 |
| 4 |
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 |
| 5 |
Material Type: Artigo
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ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in SolutionTian, Chuan ; Kasavajhala, Koushik ; Belfon, Kellon A. A ; Raguette, Lauren ; Huang, He ; Migues, Angela N ; Bickel, John ; Wang, Yuzhang ; Pincay, Jorge ; Wu, Qin ; Simmerling, CarlosJournal of chemical theory and computation, 2020-01, Vol.16 (1), p.528-552 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 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 |
| 7 |
Material Type: Livro
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Making Sense of Quantum MechanicsBricmont, JeanCham: Springer Nature 2016Texto completo disponível |
| 8 |
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 |
| 9 |
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 |
| 10 |
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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