699 citations · 1.3k across the 6 of their papers we have counts for
6 papers
Molecular Insights into Chemical Reactions at Aqueous Aerosol Interfaces
David T. Limmer, Andreas W. Götz, Timothy H. Bertram +1
Atmospheric aerosols facilitate reactions between ambient gases and dissolved species. Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of th…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
Thuong T. Nguyen, Eszter Székely, Giulio Imbalzano +5
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase…
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
Sandeep K. Reddy, Shelby C. Straight, Pushp Bajaj +7
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol…
On the representation of many-body interactions in water
Gregory R. Medders, Andreas W. Gotz, Miguel A. Morales +1
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs…
The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software packages
Letif Mones, Andrew Jones, Andreas W. Götz +5
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM…