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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
|---|---|---|---|
| 11 |
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 |
| 12 |
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 |
| 13 |
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 |
| 14 |
Material Type: Artigo
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Metal Ion Modeling Using Classical MechanicsLi, PengfeiChemical reviews, 2017-02, Vol.117 (3), p.1564-1686 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 15 |
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 |
| 16 |
Material Type: Artigo
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Design, Fabrication, and Mechanics of 3D Micro‐/NanolatticesZhang, Xuan ; Wang, Yujia ; Ding, Bin ; Li, XiaoyanSmall (Weinheim an der Bergstrasse, Germany), 2020-04, Vol.16 (15), p.e1902842-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
| 17 |
Material Type: Artigo
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CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode studyFreindorf, Marek ; Delgado, Alexis Antoinette Ann ; Kraka, ElfiJournal of computational chemistry, 2022-09, Vol.43 (25), p.1725-1746 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
| 18 |
Material Type: Artigo
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Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solutionLiu, Peng ; Zhang, Jingxue ; Wang, DunyouPhysical chemistry chemical physics : PCCP, 2017-06, Vol.19 (22), p.14358-14365 [Periódico revisado por pares]Texto completo disponível |
| 19 |
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 |
| 20 |
Material Type: Artigo
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The mechanics of tessellations - bioinspired strategies for fracture resistanceFratzl, Peter ; Kolednik, Otmar ; Fischer, F. Dieter ; Dean, Mason NChemical Society reviews, 2016-01, Vol.45 (2), p.252-267 [Periódico revisado por pares]EnglandTexto completo disponível |
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