Haibo Yu

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

Haibo Yu, Troy W. Whitfield, Edward Harder et al. · Journal of Chemical Theory and Computation · 2010 · 460 citations

Natural Sciences, Biophysics, Chemistry +17

Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method:  Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

Yang Yang, Haibo Yu, Darrin M. York et al. · The Journal of Physical Chemistry A · 2007 · 319 citations

Natural Sciences, Chemistry, Physics +17

Development of Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for Complex Biological Processes

Demian Riccardi, Patricia Schaefer, Yang Yang et al. · The Journal of Physical Chemistry B · 2006 · 303 citations

Natural Sciences, Chemistry, Physics +17

Theoretical Screening of Single Transition Metal Atoms Embedded in MXene Defects as Superior Electrocatalyst of Nitrogen Reduction Reaction

Lei Li, Xingyong Wang, Haoran Guo et al. · Small Methods · 2019 · 283 citations

Natural Sciences, Chemistry, Materials Science +17

Accounting for polarization in molecular simulation

Haibo Yu, Wilfred F. van Gunsteren · Computer Physics Communications · 2005 · 248 citations · Full text

Natural Sciences, Chemistry, Physics +12