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相关概念视频

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
21.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.8K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.0K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.0K
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

4.1K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.1K
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
Electron Configurations02:46

Electron Configurations

16.8K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
16.8K

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相关实验视频

Updated: Jul 21, 2025

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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迈向一个极端规模的电子结构系统.

Jorge L Galvez Vallejo1, Calum Snowdon1, Ryan Stocks1

  • 1School of Computing, Australian National University, Canberra 2601, ACT, Australia.

The Journal of chemical physics
|July 27, 2023
PubMed
概括
此摘要是机器生成的。

新的算法和软件使复杂的分子系统能够进行极端规模的量子化学计算. 这一突破在超级计算机上实现了前所未有的速度和精度,推进了药物发现和材料科学等领域.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
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相关实验视频

Last Updated: Jul 21, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
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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.
  • 材料科学 材料科学 材料科学

背景情况:

  • 准确的量子化学建模对于预测药物发现,材料科学和催化中的物质转化至关重要.
  • 传统的量子化学软件难以满足大型分子系统 (数百到数千个原子) 和复杂的高性能计算硬件的计算需求.

研究的目的:

  • 介绍用于极端规模量子化学计算的新算法和软件,重点是超级计算.
  • 在前所未有的分子尺度上实现精确和高速的量子化学.

主要方法:

  • 在通用原子和分子电子结构系统 (GAMESS) 中开发和应用多图形处理单元 (GPU) 库LibCChem 2.0.
  • 创建独立的极大规模电子结构系统 (EXESS),旨在进行大规模的GPU扩展 (数千个GPU).

主要成果:

  • 在一个有超过623,000个电子和146,000个原子的离子液体系统上,EXESS实现了Hartree-Fock/cc-pVDZ加上RI-MP2/cc-pVDZ/cc-pVDZ-RIFIT计算.
  • 该计算在不到45分钟内完成,使用Summit超级计算机上的27,600个GPU,证明了94.6%的并行效率.

结论:

  • 展示的软件和算法使极端规模的量子化学成为可能,克服了以前速度和分子尺寸的限制.
  • 这一进步使前所未有的规模实现了高性能,准确的量子化学计算,影响了战略技术应用.