51 citations · 80 across the 3 of their papers we have counts for
3 papers
cond-mat.mes-hall2023
Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics
Zhou Yu, Enrique R. Batista, Ping Yang +1
The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and th…
physics.chem-ph2013★ 51 cited
A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME
K. T. Wikfeldt, E. R. Batista, F. D. Vila +1
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipol…
cond-mat.soft2007★ 29 cited
Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)
Ping Yang, Enrique R. Batista, Sergei Tretiak +3
We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene…