相关实验视频

Updated: Jul 6, 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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所有ONIOM类型分子碎片化方法和多体理论的重构使用基于图形理论的投影运算符:应用到动力学,分子潜在表面,机器学习和量子计算中的应用

Srinivasan S Iyengar1, Timothy C Ricard1, Xiao Zhu1

  • 1Department of Chemistry, Department of Physics, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405, United States.

The journal of physical chemistry. A
|January 5, 2024
PubMed
概括

我们为ONIOM分子碎片化开发了图形理论方法,使精确的量子化学计算能够以较低的计算成本用于各种应用,包括机器学习和量子计算.

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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry07:53

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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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Overview of Molecular Orbital Theory
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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
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The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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