Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Fermi Level Dynamics01:12

Fermi Level Dynamics

797
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
797
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

2.7K
2.7K
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

3.2K
3.2K
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

9.0K
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
9.0K
Surface Tension and Surface Energy01:16

Surface Tension and Surface Energy

3.3K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
3.3K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

49.5K
sp3d and sp3d 2 Hybridization
49.5K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Quantum-Inspired Chemical Rule for Discovering Topological Materials.

ACS applied materials & interfaces·2026
Same author

Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations.

Journal of chemical theory and computation·2026
Same author

The Newton-X platform for mixed quantum-classical dynamics.

Physical chemistry chemical physics : PCCP·2026
Same author

Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein-Ligand Binding Free Energy Calculations.

The journal of physical chemistry. B·2026
Same author

OMNI-P2x universal neural network potential for excited-state simulations.

Nature communications·2026
Same author

Evaluating MS-ANI vs SS-ANI for Surface Hopping Simulations: A Cyclohexadiene Photochemical Ring-Opening Case Study.

The journal of physical chemistry letters·2026

相关实验视频

Updated: Feb 20, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

711

表面跳跃的灵活框架:从机器学习的混合方案到可基准的非adiabatic动力学.

Jakub Martinka1,2, Mikołaj Martyka3, Biman Medhi4

  • 1J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, Prague 8 18223, Czech Republic.

Journal of chemical theory and computation
|February 18, 2026
PubMed
概括

这项研究引入了一个灵活的框架,用于使用表面跳跃的非adiabatic分子动力学. MLatom包加速了用于光化学和光物理过程的机器学习模型开发.

更多相关视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

13.4K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.2K

相关实验视频

Last Updated: Feb 20, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

711
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

13.4K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.2K

科学领域:

  • 计算化学计算化学
  • 量子动力学 量子动力学是什么?
  • 摄影化学的使用.

背景情况:

  • 非协作分子动力学 (NAMD) 对于理解光化学和光物理过程至关重要.
  • 表面跳跃方案是广泛使用的NAMD方法,可以与量子化学和机器学习集成.
  • 现有的方法需要高效和灵活的计算框架.

研究的目的:

  • 在MLatom包中为NAMD提供灵活的框架.
  • 为了实现塔利的最少开关表面跳跃算法及其时间依赖的Baeck-An变体.
  • 通过代表性例子和分析工具来证明框架的实用性.

主要方法:

  • 在MLatom中实现了塔利的最少开关表面跳跃及其时间依赖的Baeck-An变体.
  • 使用用户定义的自定义模型来进行能量,梯度和非adiabatic合.
  • 曲率驱动的表面跳跃方案的比较,包括兰道-泽纳和时间依赖的贝克-安.

主要成果:

  • 通过灵活的用户定义模型,证明了计算时间的节省.
  • 展示了定制模型的实用性,用于对机器学习模型进行基准测试.
  • 在比较中,Landau-Zener方法在与时间依赖的Baeck-An方案相比显示出更高的性能.

结论:

  • MLatom框架促进了NAMD机器学习模型的加速开发.
  • 该框架提供了对非adiabatic动态的更深入的见解.
  • 开源的MLatom包为NAMD研究提供了一个全面的工具.