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相关概念视频

Van der Waals Interactions01:24

Van der Waals Interactions

63.8K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
63.8K
Intermolecular Forces03:13

Intermolecular Forces

58.2K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.2K
Force and Potential Energy in One Dimension01:13

Force and Potential Energy in One Dimension

5.4K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
5.4K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

20.8K
20.8K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

397
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
397
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

44.3K
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
44.3K

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相关实验视频

Updated: Jun 26, 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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基于基于物理的函数形式的初始分散潜力与机器学习.

Corentin Villot1, Ka Un Lao1

  • 1Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, USA.

The Journal of chemical physics
|May 8, 2024
PubMed
概括
此摘要是机器生成的。

一个新的数据集,SAPT10K,提供9982个非共价相互作用能量来改进分散模型. 基于新特性的机器学习模型提高了各种分子复合物的准确性,优于现有方法.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels
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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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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels
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Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels

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科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 机器学习 机器学习

背景情况:

  • 准确计算非共价相互作用对于理解分子行为至关重要.
  • 像格里姆的D3和多体分散 (MBD) 等现有的分散模型在准确性和适用性方面存在局限性.
  • 对称性适应扰动理论 (SAPT) 提供了准确的相互作用能量,但在计算上是昂贵的.

研究的目的:

  • 介绍SAPT10K,这是一个关于非共价相互作用能量和组件的大数据集.
  • 为分散相互作用开发改进的机器学习 (ML) 模型.
  • 提高各种分子系统的分散模型的准确性和适用性.

主要方法:

  • 使用SAPT2+(3)(CCD) 计算了9982个相互作用能量,与aug-cc-pVTZ基础集一起,形成SAPT10K数据集.
  • 开发了基于ML模型的距离组图的新型分子间特征.
  • 训练ML模型 (D3-ML和MBD-ML) 来预测分散能量,解决现有模型的缺陷.

主要成果:

  • SAPT10K数据集涵盖了各种分子间复合体和潜在能量表面.
  • 与CLIFF模型相比,开发的D3-ML模型仅使用笛卡尔坐标,在测试集上取得了更高的性能.
  • ML模型证明了对广泛的元素和充电单体的适用性,超越了其他ML模型的局限性.

结论:

  • SAPT10K为提炼初始分散潜力提供了有价值的数据.
  • 新的ML模型为计算分散相互作用提供了一个计算效率高,准确的替代方案.
  • 这些进步通过准确地建模非共价力,促进了对超分子组合和化学反应的研究.