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Physical Review Letters|January 11, 2020
Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase TransformationsJutta Rogal, Elia Schneider, Mark E TuckermanJournal of Chemical Theory and Computation|November 16, 2020
Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free EnergiesCharlles R A Abreu, Mark E TuckermanProceedings 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 TuckermanJournal of Chemical Theory and Computation|December 3, 2015
Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional TheoryO Anatole von Lilienfeld, M 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 TuckermanPageof 13