Gongyi Hong

The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS

Wenjian Liu, Gongyi Hong, Dadi Dai et al. · Theoretical Chemistry Accounts · 1997 · 367 citations

Engineering, Computer Engineering, Modeling And Simulation +2

Frozen Density Functional Free Energy Simulations of Redox Proteins:  Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

Mats H. M. Olsson, Gongyi Hong, Arieh Warshel · Journal of the American Chemical Society · 2003 · 229 citations

Molecular Biology, Computational Chemistry, Redox Biology +16

Ab Initio QM/MM Simulation with Proper Sampling:  “First Principle” Calculations of the Free Energy of the Autodissociation of Water in Aqueous Solution

Marek Štrajbl, Gongyi Hong, Arieh Warshel · The Journal of Physical Chemistry B · 2002 · 154 citations

Free Energy, Engineering, Computational Chemistry +18

Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases

Gongyi Hong, Edina Rosta, Arieh Warshel · The Journal of Physical Chemistry B · 2006 · 115 citations

Design Parameters for Tuning the Type 1 Cu Multicopper Oxidase Redox Potential: Insight from a Combination of First Principles and Empirical Molecular Dynamics Simulations

Gongyi Hong, Dmitri Ivnitski, Glenn R. Johnson et al. · Journal of the American Chemical Society · 2011 · 93 citations