Thermodynamic Potentials
Potential-Energy Criterion for Equilibrium
Hess's Law
Thermodynamics: Chemical Potential and Activity
Force and Potential Energy in One Dimension
Force and Potential Energy in Three Dimensions
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Saikiran Kotaru1, Chen Qu2, Paul L Houston3
1Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
质子化水二次体的新潜在能量表面 (PES) 提供了精确的适配和快速的梯度,改善了水化质子研究. 这些进步利用了顺序不变的多项式和反向差异化来提高计算效率.
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Published on: April 12, 2019
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