相关实验视频

Updated: Jun 20, 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

QM/CG-MM:在粗的环境中系统地嵌入量子力学系统,并使用精确的静电学

Da Teng1, Alexander V Mironenko1,2, Gregory A Voth1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, University of Chicago, Chicago, Illinois 60637, United States.

The journal of physical chemistry. A
|July 17, 2024
PubMed
概括

量子力学/粗粒度分子力学 (QM/CG-MM) 通过简化溶剂环境来加速模拟. 这种方法准确地模拟极性溶剂中的化学反应,提高采样效率而不会损失QM准确度.

更多相关视频

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.2K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

9.6K

相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.2K
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...
1.1K
First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
6.9K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


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
The de Broglie Wavelength02:32

The de Broglie Wavelength

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.4K
First Law: Particles in Two-dimensional Equilibrium01:18

First Law: Particles in Two-dimensional Equilibrium

Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
5.1K