相关实验视频

Updated: Jan 13, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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维洛克希姆:大规模的DFT计算的几何衍生品,直到第二顺序模拟的IR光谱

Josefine H Andersen1, Iulia Emilia Brumboiu2, Manuel Hodecker1

  • 1Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

The journal of physical chemistry. A
|January 6, 2026
PubMed
概括

一个新的软件工具有效地利用密度函数理论 (DFT) 计算分子振动. 这使得像蛋白质这样的大型系统的准确建模成为可能,这对于理解分子行为至关重要.

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures08:49

Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures

Published on: December 1, 2023

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相关概念视频

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...
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Second Derivatives and Laplace Operator01:22

Second Derivatives and Laplace Operator

The first order operators using the del operator include the gradient, divergence and curl. Certain combinations of first order operators on a scalar or vector function yield second order expressions. Second-order expressions play a very important role in mathematics and physics. Some second order expressions include the divergence and curl of a gradient function, the divergence and curl of a curl function, and the gradient of a divergence function.
Consider a scalar function. The curl of its...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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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...
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Discrete-time Fourier transform01:26

Discrete-time Fourier transform

The Discrete-Time Fourier Transform (DTFT) is an essential mathematical tool for analyzing discrete-time signals, converting them from the time domain to the frequency domain. This transformation allows for examining the frequency components of discrete signals, providing insights into their spectral characteristics. In the DTFT, the continuous integral used in the continuous-time Fourier transform is replaced by a summation to accommodate the discrete nature of the signal.
One of the notable...
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Discrete Fourier Transform01:15

Discrete Fourier Transform

The Discrete Fourier Transform (DFT) is a fundamental tool in signal processing, extending the discrete-time Fourier transform by evaluating discrete signals at uniformly spaced frequency intervals. This transformation converts a finite sequence of time-domain samples into frequency components, each representing complex sinusoids ordered by frequency. The DFT translates these sequences into the frequency domain, effectively indicating the magnitude and phase of each frequency component present...
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