相关实验视频

Updated: Sep 11, 2025

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

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多参考运动方程驱动的相似性重新规范化组:理论基础和对电离状态的应用

Zijun Zhao1, Shuhang Li1, Francesco A Evangelista1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.

Journal of chemical theory and computation
|August 15, 2025
PubMed
概括

我们开发了一种新的方法,即多参考驱动相似性重规范化组 (IP-EOM-DSRG) 的电离潜力运动方程延伸,用于准确计算复杂分子中的电离潜力. 这种方法为计算化学和光谱学带来了重大进步.

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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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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相关概念视频

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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...
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Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
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Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
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Principle of Linear Impulse and Momentum for a System of Particles01:21

Principle of Linear Impulse and Momentum for a System of Particles

In the context of a system of particles moving relative to an inertial frame of reference, the equation of motion is a crucial tool for understanding the dynamics of the system. This equation, which accounts for external forces acting on each particle, plays a fundamental role in describing the system's behavior.
Notably, internal forces between particles, occurring in equal and opposite collinear pairs, cancel out and are not part of the equation of motion. This exclusion simplifies the...
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