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Material Type: Artigo
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How Does the Nonheme Iron Enzyme NapI React through l‑Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics StudyAli, Hafiz Saqib ; Warwicker, Jim ; de Visser, Sam P.ACS catalysis, 2023-08, Vol.13 (16), p.10705-10721 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Livro
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Quantum mechanics in chemistryMelvin W. HannaMenlo Park, Calif. Benjamin/Cummings Pub. Co. c1981Localização: FFCLRP - Fac. Fil. Ciên. Let. de R. Preto (530.145 H243q3 ) e outros locais(Acessar) |
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3 |
Material Type: Artigo
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Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics studyXu, Yulong ; Zhang, Jingxue ; Wang, DunyouThe Journal of chemical physics, 2015-06, Vol.142 (24), p.244505-244505 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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4 |
Material Type: Artigo
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Tissue mechanicsKabla, Alexandre ; Ladoux, Benoît ; Di Meglio, Jean-MarcThe European physical journal. E, Soft matter and biological physics, 2022-11, Vol.45 (11), p.90-90, Article 90 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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5 |
Material Type: Artigo
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Dynamic mechanicsSu, Isabelle ; Buehler, Markus J.Nature materials, 2016-10, Vol.15 (10), p.1054-1055 [Periódico revisado por pares]Texto completo disponível |
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6 |
Material Type: Artigo
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Mechanics Design in Cellulose‐Enabled High‐Performance Functional MaterialsRay, Upamanyu ; Zhu, Shuze ; Pang, Zhenqian ; Li, TengAdvanced materials (Weinheim), 2021-07, Vol.33 (28), p.e2002504-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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Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulationsHardikar, R. P ; Mondal, Unmesh ; Thakkar, Foram M ; Roy, Sudip ; Ghosh, PrasenjitPhysical chemistry chemical physics : PCCP, 2019-11, Vol.21 (44), p.24345-24353 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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8 |
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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9 |
Material Type: Artigo
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Hydrogel Adhesion: A Supramolecular Synergy of Chemistry, Topology, and MechanicsYang, Jiawei ; Bai, Ruobing ; Chen, Baohong ; Suo, ZhigangAdvanced functional materials, 2020-01, Vol.30 (2), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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10 |
Material Type: Artigo
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Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics StudyShirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ; Irani, MehdiThe journal of physical chemistry. B, 2023-05, Vol.127 (20), p.4480-4495 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |