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Proceedings of the National Academy of Sciences of the United States of America|May 5, 2005
Ab initio molecular dynamics: concepts, recent developments, and future trendsRadu Iftimie, Peter Minary, Mark E TuckermanPhysical Review Letters|October 13, 2007
Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functionsAmalendu Chandra, Mark E Tuckerman, Dominik MarxThe Journal of Chemical Physics|August 3, 2012
Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion correctionsZhonghua Ma, Yanli Zhang, Mark E TuckermanAccounts of Chemical Research|February 24, 2006
Structure and dynamics of OH-(aq)Mark E Tuckerman, Amalendu Chandra, Dominik MarxThe Journal of Chemical Physics|October 25, 2006
Molecular grand-canonical ensemble density functional theory and exploration of chemical spaceO Anatole von Lilienfeld, Mark E TuckermanJournal of Chemical Theory and Computation|December 26, 2025
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic PotentialsAdam Lahouari, Jutta Rogal, Mark E TuckermanNano Letters|December 16, 2022
A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy LevelsTamar Zelovich, Thorsten Hansen, Mark E TuckermanThe Journal of Chemical Physics|October 5, 2010
A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and basesMark E Tuckerman, Amalendu Chandra, Dominik MarxNature|June 28, 2002
The nature and transport mechanism of hydrated hydroxide ions in aqueous solutionMark E Tuckerman, Dominik Marx, Michele ParrinelloActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamicsElia Schneider, Leslie Vogt, Mark E TuckermanPageof 11