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Updated: Jan 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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混合高斯和平面波基集实现随机相近似和s-函数在程序包CP2K中的实施

Raviraj Mandalia1, Egor Trushin1,2, Frederick Stein3,4

  • 1Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.

The Journal of chemical physics
|December 9, 2025
PubMed
概括

这项研究验证了分子和固态性质的计算方法. 随机相近似法 (RPA) 和 σ 函数式方法显示出有前途的结果,特别是在反应能量和格子常数方面.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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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

Published on: April 12, 2019

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相关概念视频

Plane Electromagnetic Waves I01:30

Plane Electromagnetic Waves I

The existence of combined electric and magnetic fields that propagate through space as electromagnetic (EM) waves is the most significant prediction of Maxwell's equations. As Maxwell's equations hold in free space, the predicted electromagnetic waves do not require a medium for their propagation. An EM wave comprises an electric field, defined as the force per charge on a stationary charge, and a magnetic field, which is the force per charge on a moving charge.
The EM field is assumed to be a...
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Gauss's Law: Planar Symmetry01:27

Gauss's Law: Planar Symmetry

A planar symmetry of charge density is obtained when charges are uniformly spread over a large flat surface. In planar symmetry, all points in a plane parallel to the plane of charge are identical with respect to the charges. Suppose the plane of the charge distribution is the xy-plane, and the electric field at a space point P with coordinates (x, y, z) is to be determined. Since the charge density is the same at all (x, y) - coordinates in the z = 0 plane, by symmetry, the electric field at P...
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Plane Electromagnetic Waves II01:29

Plane Electromagnetic Waves II

Consider a plane wavefront traveling in position x-direction with a constant speed. This wavefront can be utilized to obtain the relationship between electric and magnetic fields with the help of Faraday's law.
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Graphing the Wave Function01:13

Graphing the Wave Function

Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
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