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Material Type: Livro
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Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum MechanicsLewars, Errol GCham: Springer International Publishing AG 2016Texto completo disponível |
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Material Type: Livro
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Introduction to Quantum Mechanics : In Chemistry, Materials Science, and BiologyS. M. BlinderBurlington Academic Press 2004Acesso online. A biblioteca também possui exemplares impressos. |
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Material Type: Artigo
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A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation ChemistryZev, Shani ; Gupta, Prashant Kumar ; Pahima, Efrat ; Major, Dan ThomasJournal of chemical theory and computation, 2022-01, Vol.18 (1), p.167-178 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Machine learning for quantum mechanics in a nutshellRupp, MatthiasInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1058-1073 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Chemistry and quantum mechanicsOgilvie, J. F.Journal of the Chinese Chemical Society (Taipei), 2022-01, Vol.69 (1), p.13-21 [Periódico revisado por pares]Weinheim: Wiley‐VCH Verlag GmbH & Co. KGaATexto completo disponível |
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Material Type: Livro
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Introduction to Quantum MechanicsBlinder, S. MSan Diego: Elsevier Science & Technology 2020Texto completo disponível |
7 |
Material Type: Artigo
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Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) ModelsCurutchet, Carles ; Cupellini, Lorenzo ; Kongsted, Jacob ; Corni, Stefano ; Frediani, Luca ; Steindal, Arnfinn Hykkerud ; Guido, Ciro A ; Scalmani, Giovanni ; Mennucci, BenedettaJournal of chemical theory and computation, 2018-03, Vol.14 (3), p.1671-1681 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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A complete hierarchy for the pure state marginal problem in quantum mechanicsYu, Xiao-Dong ; Simnacher, Timo ; Wyderka, Nikolai ; Nguyen, H Chau ; Gühne, OtfriedNature communications, 2021-02, Vol.12 (1), p.1012-1012, Article 1012 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and BiologyOrabi, Esam A ; Faraldo-Gómez, José DJournal of chemical theory and computation, 2020-08, Vol.16 (8), p.5105-5126 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanicsZhou, Guoqing ; Lubbers, Nicholas ; Barros, Kipton ; Tretiak, Sergei ; Nebgen, BenjaminProceedings of the National Academy of Sciences - PNAS, 2022-07, Vol.119 (27), p.1-e2120333119 [Periódico revisado por pares]Washington: National Academy of SciencesTexto completo disponível |