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Updated: May 24, 2025

Watershed Planning within a Quantitative Scenario Analysis Framework
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Published on: July 24, 2016

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DESC:一种自动化策略,有效地考虑解决方案中的动态环境影响

Albert Masip-Sánchez1, Josep M Poblet1, Xavier López1

  • 1Departament de Química Física i Inorgànica, Universitat Rovira i Virgili (URV), Marcel·lí Domingo 1, 43007 Tarragona, Spain.

Journal of chemical theory and computation
|February 28, 2025
PubMed
概括

一种名为DESC (Dynamic Environment in Solution by Clustering) 的新方法使用分子动力学来改进量子力学计算的解决方案. 它准确地模拟了对子效应,这对于理解溶液中的分子相互作用至关重要.

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