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Updated: Jan 14, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

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一个密度函数理论和半经验框架,用于轨迹表面跳跃在扩展系统上

Jan-Robert Vogt1, Michael Schulz1, Rafael Souza Mattos2

  • 1Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany.

Journal of chemical theory and computation
|October 18, 2025
PubMed
概括

我们开发了一个用于固体中非adiabatic分子动力学模拟的接口. 该工具增强了对光化学中激发状态过程的理论理解,使广泛光谱的有效计算成为可能.

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Energy Diagrams - II01:10

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Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The...
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Orthogonal Trajectories

Orthogonal trajectories describe the geometric relationship between two families of curves that intersect each other at right angles. One illustrative case involves a family of parabolas that open sideways along the x-axis. These curves share a common shape but differ by a scaling parameter, resulting in a set of curves that all pass through the origin and widen at different rates.Determining Orthogonal TrajectoriesTo identify the orthogonal trajectories for these parabolas, the first step...
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The Uncertainty Principle04:08

The Uncertainty Principle

Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
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Energy Diagrams - I01:14

Energy Diagrams - I

The dynamics of a mechanical system can be easily understood by interpreting a potential energy diagram. Since energy is a scalar quantity, the interpretation of the dynamics of the system becomes even simpler.
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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...
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Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
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