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Updated: Jul 3, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Emin:一个第一原则的热化学描述器,用于预测分子合成性

Andrew S Lee1, Sarah Elliott2, Hassan Harb3

  • 1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States.

Journal of chemical information and modeling
|February 15, 2024
PubMed
概括

化学家现在可以用一种新的热化学方法来预测分子的合成性. 这种方法,使用能量差与最低能量异构体 (Emin) 的能量差,提高了准确性,并减少了预测可合成化合物的错误.

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Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics

Published on: August 30, 2024

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A pure, perfectly crystalline solid possessing no kinetic energy (that is, at a temperature of absolute zero, 0 K) may be described by a single microstate, as its purity, perfect crystallinity,and complete lack of motion means there is but one possible location for each identical atom or molecule comprising the crystal (W = 1). According to the Boltzmann equation, the entropy of this system is zero.
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