相关实验视频

Updated: Jan 11, 2026

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

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

Published on: May 27, 2020

8.9K

超越TD-DFT:在吸收性质的GW近似中评估贝特-盐方程

Ashton R Henderson1, Ismael A Elayan1, Alex Brown1

  • 1Department of Chemistry, University of Alberta, Edmonton T6G 2G2, Alberta, Canada.

The journal of physical chemistry letters
|November 14, 2025
PubMed
概括

时间依赖密度函数理论 (TD-DFT) 是光学吸收的一个常见方法. 然而,GW/Bethe-Salpeter方程 (GW/BSE) 方法在各种光体中显示出对两光子吸收 (2PA) 的卓越准确性.

更多相关视频

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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

Published on: October 12, 2019

8.0K
Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

15.0K

相关概念视频

UV–Vis Spectroscopy: Beer–Lambert Law01:09

UV–Vis Spectroscopy: Beer–Lambert Law

The Beer-Lambert law describes the relationship between absorbance and concentration, which combines the principles established by scientists Johann Heinrich Lambert and August Beer. Lambert's law states that when light passes through a medium, the loss in intensity is directly proportional to the original intensity and the path length of the light. Beer's law proposed that the transmittance of a solution remains constant if the product of concentration and path length is constant. The modern...
6.5K
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
28.1K
Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
2.0K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
2.7K
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
6.1K
Absorption of Radiation01:05

Absorption of Radiation

The rate of heat transfer by emitted radiation is described by the Stefan-Boltzmann law of radiation:
1.2K