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Tian Qiu1, Joseph E Subotnik1

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA.

PubMed
概括

我们开发了一个新的算法来研究分子中的电荷转移. 这种方法准确地模拟了电子或孔运动跨多个分子碎片,改进复杂化学过程的模拟.

相关概念视频

Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
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Continuous Charge Distributions01:17

Continuous Charge Distributions

Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
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Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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