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Variational Path Integral Molecular Dynamics Simulation on Nuclear Quantum Effect of Protonated Water Clusters

机译：质子化水簇核量子效应的变分路径整体分子动力学模拟

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Protonated water clusters (H2O)nH+ are important molecular complexes for understanding the fundamental chemical phenomena in aqueous solutions such as proton conduction and acid/base reactions. Despite the importance of the protonated water clusters, it is still difficult to accurately evaluate their chemical properties explicitly including the nuclear quantum effects of protons;; the complete picture of the nuclear quantum effect of water clusters has not yet been unveiled.

机译：质子化水簇（H2O）NH +是理解水溶液中的基本化学现象，如质子传导和酸/碱反应的重要分子复合物。尽管质子化水簇的重要性，但仍然难以明确评估其化学性质，包括质子的核量子效应;水簇的核量子效应的完整图像尚未被揭开。

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《日本化学会春季年会講演予稿集》|2018年|1 CD-ROM|共1页
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Hiroki Sugisawa; Tomonori Ida; Shinichi Miura;
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中图分类石油化学工业;
关键词
Variational Path Integral Molecular Dynamics; Protonated Water Clusters; Nuclear Quantum Effect; Ground State;

机译：变分路径整体分子动力学;质子化水簇;核量子效应;地面州;

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1. "On-the-fly'' coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer (vol 17, pg 14355, 2015) [J] . Spura Thomas, Elgabarty Hossam, Kuehne Thomas D. Physical chemistry chemical physics: PCCP . 2015,第29期

机译：“即时”耦合簇路径积分分子动力学：核量子效应对质子化水二聚体的影响（第17卷，第14355页，2015年）
2. "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer [J] . Spura Thomas, Elgabarty Hossam, Kuehne Thomas D. Physical chemistry chemical physics: PCCP . 2015,第22期

机译：“即时”耦合簇路径积分分子动力学：核量子效应对质子化水二聚体的影响
3. Nuclear quantum effects in the direct ionization process of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces [J] . Suzuki Kento, Miyazaki Takaaki, Takayanagi Toshiyuki, Physical chemistry chemical physics: PCCP . 2018,第41期

机译：纯氦簇的直接电离过程中的核量子效应：硅质类潜在能量表面上的路径 - 积分和环聚合物分子动力学模拟
4. Variational Path Integral Molecular Dynamics Simulation on Nuclear Quantum Effect of Protonated Water Clusters [C] . Hiroki Sugisawa, Tomonori Ida, Shinichi Miura 日本化学会春季年会講演予稿集 . 2018

机译：质子化水簇核量子效应的变分路径整体分子动力学模拟
5. Discretized path integral molecular dynamic simulations with quantum exchange of two electrons in molten potassium chloride. [D] . Iyer, Venkatraman. 1992

机译：在熔融氯化钾中具有两个电子的量子交换的离散路径积分分子动力学模拟。
6. Chemical Theory and Computation Special Feature: Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water [O] . Jens Aage Poulsen, Gunnar Nyman, Peter J. Rossky 2005

机译：化学理论与计算专题：分子液体中的静态和动态量子效应：水的线性路径积分描述
7. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer [O] . Thomas Spura, Hossam Elgabarty, Thomas D. Kühne 2015

机译：“飞行”耦合簇路径整体分子动力学：核量子效应对质子化水二聚体的影响

Variational Path Integral Molecular Dynamics Simulation on Nuclear Quantum Effect of Protonated Water Clusters

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