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Updated: Jan 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
One for All, All for One: Un Marco Unificado para Cálculos de Energía Libre
Mengchen Zhou1,2, Xuyang Liu1,2, Xueguang Shao1,2
1Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin 300071, China.
Los métodos de muestreo mejorado como la fuerza de polarización adaptativa (ABF) mejoran los cálculos de energía libre de dinámica molecular (MD). Una nueva estrategia unificada, Well-tempered metadynamics-xABF (WTM-xABF), ofrece eficiencia y amplia aplicabilidad.
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