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ACS Omega|October 27, 2025
Exploring the Effects of Charge Modulation on the Reaction Energetics of the Oxygen Evolution Reaction in BiVO<sub>4</sub>‑Based PhotocatalystsHongjiang Chen, Patrick H-L SitJournal of Chemical Theory and Computation|July 25, 2019
Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer ReactionsCalvin Ku, Patrick H-L SitThe Journal of Physical Chemistry. A|April 22, 2017
Density Functional Theory and Car-Parrinello Molecular Dynamics Study of the Hydrogen-Producing Mechanism of the Co(dmgBF<sub>2</sub>)<sub>2</sub> and Co(dmgH)<sub>2</sub> Cobaloxime Complexes in Acetonitrile-Water SolventJinfan Chen, Patrick H-L SitACS Omega|August 4, 2020
First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery ApplicationsWenchong Zhou, Patrick H-L SitACS Omega|August 29, 2019
Thermodynamic Properties of Hydrogen-Producing Cobaloxime Catalysts: A Density Functional Theory AnalysisJinfan Chen, Patrick H-L SitJournal of Physics. Condensed Matter : an Institute of Physics Journal|June 18, 2021
Evaluation of optical band gaps and dopant state energies in transition metal oxides using oxidation-state constrained density functional theoryCalvin Ku, Patrick H-L SitPhysical Chemistry Chemical Physics : PCCP|February 17, 2025
First-principles study of phase transition and the structural, energetic and electronic properties of pristine and transition metal (Fe/Co/Ti)-doped layered MoS<sub>2</sub> as anode materials for sodium-ion batteriesWenlong Xi, Patrick H-L SitJournal of Chemical Theory and Computation|November 27, 2015
Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric-Ferrous Redox CoupleAgostino Migliore, Patrick H-L Sit, Michael L KleinThe Journal of Physical Chemistry Letters|August 21, 2015
Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur OxidationPatrick H-L Sit, Morrel H Cohen, Annabella SelloniProceedings of the National Academy of Sciences of the United States of America|January 24, 2013
Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in waterPatrick H-L Sit, Roberto Car, Morrel H Cohen, et al.Pageof 2