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Updated: Jun 17, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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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PyCTRAMER:一个Python包,用于从马库斯理论到费米黄金规则的凝聚相系统的电荷转移速率常数

Zengkui Liu1,2,3,4, Dominikus Brian2,3,4, Xiang Sun1,2,3,4

  • 1Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning, NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China.

The Journal of chemical physics
|August 9, 2024
PubMed
概括

PyCTRAMER是一个新的Python包,用于计算有机光伏材料中的电荷转移 (CT) 速率. 它自动化了光诱导电荷转移过程的复杂计算,帮助材料设计.

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Electrochemical Impedance Spectroscopy as a Tool for Electrochemical Rate Constant Estimation

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Assembly and Characterization of Polyelectrolyte Complex Micelles

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Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
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The Small x Assumption02:20

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
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Coulometry: Overview

Coulometry is one of the rapid, most accurate, and precise analytical techniques that determine the quantity of an analyte by measuring the electrical charge needed for its complete electrolysis without using any analytical standards. The total charge passed during electrolysis correlates with the analyte amount by Faraday's laws of electrolysis. For accurate coulometric measurements, a charge equal to Faraday's constant multiplied by the number of electrons involved in the relevant...
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Analyte Adsorption and Distribution

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Column Efficiency: Rate Theory01:12

Column Efficiency: Rate Theory

The rate theory of chromatography provides quantitative insight into the shapes and widths of elution bands. These bands are based on the random-walk mechanism governing molecular migration within a column. The Gaussian profile of chromatographic bands arises from the cumulative effect of random molecular motions as they progress through the column.
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Determining Order of Reaction

Rate laws describe the relationship between the rate of a chemical reaction and the concentration of its reactants. In a rate law, the rate constant k and the reaction orders are determined experimentally by observing how the rate of reaction changes as the concentrations of the reactants are changed. A common experimental approach to the determination of rate laws is the method of initial rates. This method involves measuring reaction rates for multiple experimental trials carried out using...
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