876 citations · 2.5k across the 28 of their papers we have counts for
4 papers · 1 filter
Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures
Xiaoyu Wang, Bingqing Cheng
An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult, due t…
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Direct path integral estimators for isotope fractionation ratios
Bingqing Cheng, Michele Ceriotti
Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical and at…