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Updated: Aug 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Quantifying hydrogen bonding in QSAR and molecular modeling

O A Raevsky1, V S Skvortsov

  • 1Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, The Russian Academy of Sciences, Chernogolovka, 142432, Moscow, Russia. raevsky@ipac.ac.ru

SAR and QSAR in Environmental Research
|April 5, 2005
PubMed

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