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1篇 您的检索式：作者名="Holly ESmith"

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		题名	作者	年代	出处	被引量
	1	Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent显示文摘Highly accurate ab initio molecular dynamics(MD)methods are the gold standard for studying molecular mechanisms in the condensed phase,however,they are too expensive to capture many key properties that converge slowly with respect to simulation length and time scales.Machine learning(ML)approaches which reach the accuracy of ab initio simulation,and which are,at the same time,sufficiently affordable hold the key to bridging this gap.In this work we present a robust ML potential for the EC:EMC binary solvent,a key component of liquid electrolytes in rechargeable Li-ion batteries.We identify the necessary ingredients needed to successfully model this liquid mixture of organic molecules.In particular,we address the challenge posed by the separation of scale between intra-and inter-molecular interactions,which is a general issue in all condensed phase molecular systems.	Ioan-Bogdan Magdău Daniel JArismendi-Arrieta Holly ESmith Clare PGrey Kersti Hermansson Gábor Csányi	2023	npj Computational Materials2023，，1：	0

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