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Updated: Jun 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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一个集成-直接的GOSTSHYP算法用于计算高压对分子和电子结构的影响

Ansgar Pausch1, Felix Zeller2, Tim Neudecker2,3,4

  • 1Theoretical Chemistry, Vrije Universiteit, 1081HV Amsterdam, The Netherlands.

Journal of chemical theory and computation
|January 17, 2025
PubMed
概括

我们开发了一个高效的算法来模拟对分子的高压效应,为计算化学和材料科学研究提供了一个强大的新工具.

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Published on: October 10, 2014

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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