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Updated: Jan 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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基于机器学习密度函数的乙量子化学计算:DeepMind 21在潜在能量表面和分子性质上的性能

B Jijila1, S Susannal Ezhilarasi1, V Nirmala2

  • 1PG and Research Department of Physics, Queen Mary's College (A), University of Madras, Chennai-04, India.

Journal of molecular modeling
|September 25, 2025
PubMed
概括

机器学习,特别是DeepMind 21功能,准确计算乙分子的特性. 这种先进的人工智能模型对量子化学计算和潜在的能量表面生成有希望.

关键词:
计算量子化学是一种量子化学.在 DFT 方面,它是最重要的.乙 (C2H6) 是一种机器学习的密度函数.神经网络的神经网络的神经网络

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Conformations of Ethane and Propane

In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
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Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
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