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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.3K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.3K
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

233
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
233
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

628
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
628

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

Role of monodentate formate in product selectivity for CO<sub>2</sub> hydrogenation on Pd-based alloy catalysts.

Faraday discussions·2026
Same author

DSKO: Dancing through DFTB Parametrization.

Journal of chemical theory and computation·2026
Same author

Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces.

Faraday discussions·2026
Same author

Synthesis and Structure of Group 13 POCOP Complexes.

Inorganic chemistry·2026
Same author

Atomic-resolution imaging of gold species at organic liquid-solid interfaces.

Science (New York, N.Y.)·2026
Same author

Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions.

The Journal of chemical physics·2026

相关实验视频

Updated: Jun 22, 2025

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

12.8K

集成的工作流程和接口用于数据驱动的半经验电子结构计算.

Pavel Stishenko1, Adam McSloy2, Berk Onat2

  • 1Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, United Kingdom.

The Journal of chemical physics
|July 3, 2024
PubMed
概括
此摘要是机器生成的。

现代软件工程将电子结构代码转移到模块化,使灵活的数据驱动分析成为可能. 新的DFTB+接口通过整合机器学习和多尺度工作流来加速科学发现.

更多相关视频

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

8.2K
Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

5.5K

相关实验视频

Last Updated: Jun 22, 2025

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

12.8K
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

8.2K
Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

5.5K

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 软件工程 软件工程 软件工程

背景情况:

  • 传统的电子结构代码通常使用单体工作流.
  • 软件模块化为计算任务提供了更大的灵活性.
  • 将电子结构计算与数据驱动分析相结合,提供了机会.

研究的目的:

  • 讨论创建电子结构代码和大数据工作流之间的模块化接口的方法.
  • 探索这些接口所能实现的各种各样的用例.
  • 为DFTB+包提供特定的接口实现.

主要方法:

  • 为DFTB+套餐开发了两个不同的接口方法.
  • 一种方法使用DFTB+作为向外部工作流提供数据的库.
  • 另一种方法使用DFTB+的外部绑定来内部接收和处理数据.
  • 建立了数据交换工作流程的一般框架.

主要成果:

  • 展示了连接DFTB+与外部工作流程的模块化接口.
  • 让DFTB+能够同时充当数据提供者和数据消费者.
  • 促进了在DFTB+中嵌入基于机器学习的哈密尔顿理论.
  • 实现了DFTB+深度集成到多尺度嵌入工作流中.

结论:

  • 模块化接口提高了电子结构代码的灵活性和适用性.
  • 这些接口通过启用新的软件和数据工作流来加速科学发现.
  • 提出的框架支持集成先进的计算方法,如机器学习.