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1061por Xie, CanEnlace del recurso
Publicado 2022
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1062“…To achieve an atomistic-level understanding of the diffusion and decomposition of trapped molecules in clathrate hydrate, we used methane hydrates (MHs) as the prototype system and examined the methane diffusion and decomposition mechanism by employing quantum mechanics (QM) and quantum mechanics molecular dynamics (QMD) simulations. …”
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1063“…In recent works, Časlav Brukner and Jacques Pienaar have raised interesting objections to the relational interpretation of quantum mechanics. We answer these objections in detail and show that, far from questioning the viability of the interpretation, they sharpen and clarify it.…”
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1064
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1065
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1066
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1067
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1068
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1069
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1070
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1071por Arslan, Evrim, Haslak, Zeynep Pinar, Monard, Gérald, Dogan, Ilknur, Aviyente, Viktorya“…In this study, with the aim of predicting the acetonitrile pK(a)’s (pK(a(MeCN))) of eight drug-like thiazol-2-imine derivatives, we propose a very accurate and computationally affordable protocol by using several quantum mechanical approaches. Benchmark studies were conducted on a set of training molecules, which were selected from the literature with known pK(a(water)) and pK(a(MeCN)). …”
Publicado 2023
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1072
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1073por Pedersen, L“…The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure determination of molecules. …”
Publicado 1985
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1074
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1075
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1076
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1077“…These approaches share the use of “enhanced”, dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. …”
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1078por Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K., Mundy, Christopher J.“…Our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.…”
Publicado 2017
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1079
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1080“…The proposed catalytic cycle of PSP consists of a two-step mechanism: formation of a phospho-enzyme intermediate by phosphate transfer to Asp11 and its subsequent hydrolysis. Our combined quantum mechanical/molecular mechanical (QM/MM) calculations of the reaction pathways favour a dissociative mechanism of nucleophilic substitution via a trigonal-planar metaphosphate-like configuration for both steps, associated with proton transfer to the leaving group or from the nucleophile. …”
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