235 citations · 394 across the 16 of their papers we have counts for
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physics.chem-ph2016★ 86 cited
Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling
Shalini Awasthi, Nisanth N. Nair
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of…
physics.comp-ph2016
CPMD/GULP QM/MM Interface for Modeling Periodic Solids: Implementation and its Application in the Study of Y-Zeolite Supported Rh Clusters
Sudhir K. Sahoo, Nisanth N. Nair
We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical…