Molecular Comparison of Gases, Liquids, and Solids
Molecular Geometry and Dipole Moments
Molecular and Ionic Solids
Phase Transitions: Melting and Freezing
Intermolecular Forces in Solutions
Distribution of Molecular Speeds
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Joseph E Lawrence1, Annina Z Lieberherr2, Theo Fletcher2
1Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.
快速准中心分子动力学 (f-QCMD) 方法准确地模拟了冷凝相系统中的核量子效应. 这种方法表明,在理解这些对水和冰的振动光谱的影响方面存在共识.
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10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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