Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Livro
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Ab Initio Molecular Dynamics: Basic Theory and Advanced MethodsMarx, Dominik ; Hutter, JürgCambridge: Cambridge University Press 2009Sem texto completo |
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2 |
Material Type: Artigo
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NAMD goes quantum: an integrative suite for hybrid simulationsMelo, Marcelo C R ; Bernardi, Rafael C ; Rudack, Till ; Scheurer, Maximilian ; Riplinger, Christoph ; Phillips, James C ; Maia, Julio D C ; Rocha, Gerd B ; Ribeiro, João V ; Stone, John E ; Neese, Frank ; Schulten, Klaus ; Luthey-Schulten, ZaidaNature methods, 2018-05, Vol.15 (5), p.351-354 [Periódico revisado por pares]United States: Nature Publishing GroupTexto completo disponível |
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3 |
Material Type: Livro
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Molecular Modeling in Drug DesignWade, Rebecca ; Salo-Ahen, OutiMDPI - Multidisciplinary Digital Publishing Institute 2019Texto completo disponível |
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4 |
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 |
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5 |
Material Type: Artigo
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Discussion on molecular dynamics (MD) simulations of the asphalt materialsYao, Hui ; Liu, Junfu ; Xu, Mei ; Ji, Jie ; Dai, Qingli ; You, ZhanpingAdvances in colloid and interface science, 2022-01, Vol.299, p.102565-102565, Article 102565 [Periódico revisado por pares]Netherlands: Elsevier B.VTexto completo disponível |
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6 |
Material Type: Artigo
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Unraveling the Catalytic Activity of Fe–Based Compounds toward Li2Sx in Li–S Chemical System from d–p BandsShen, Jiadong ; Xu, Xijun ; Liu, Jun ; Wang, Zuosen ; Zuo, Shiyong ; Liu, Zhengbo ; Zhang, Dechao ; Liu, Jiangwen ; Zhu, MinAdvanced energy materials, 2021-07, Vol.11 (26), p.n/a [Periódico revisado por pares]Weinheim: Wiley Subscription Services, IncTexto completo disponível |
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7 |
Material Type: Artigo
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Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein StatesPiana, Stefano ; Donchev, Alexander G ; Robustelli, Paul ; Shaw, David EThe journal of physical chemistry. B, 2015-04, Vol.119 (16), p.5113-5123 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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8 |
Material Type: Artigo
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Nuclear quantum effects induce metallization of dense solid molecular hydrogenAzadi, Sam ; Singh, Ranber ; Kühne, Thomas D.Journal of computational chemistry, 2018-02, Vol.39 (5), p.262-268 [Periódico revisado por pares]United States: Wiley Subscription Services, IncTexto completo disponível |
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9 |
Material Type: Artigo
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Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinityHarrach, Michael F ; Drossel, BarbaraThe Journal of chemical physics, 2014-05, Vol.140 (17), p.174501-174501 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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10 |
Material Type: Artigo
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PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial ChargesUnke, Oliver T ; Meuwly, MarkusJournal of chemical theory and computation, 2019-06, Vol.15 (6), p.3678-3693 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |