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The Journal of Physical Chemistry Letters|January 5, 2024
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange MembranesTamar Zelovich, Dario R Dekel, Mark E TuckermanThe Journal of Chemical Physics|July 23, 2004
On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamicsRadu Iftimie, Jordan W Thomas, Mark E TuckermanAccounts of Chemical Research|June 24, 2017
Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li<sup>+</sup>(aq)Romain Dupuis, Magali Benoit, Mark E Tuckerman, et al.Journal of the American Chemical Society|April 6, 2006
Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like proteinClémence Corminboeuf, Po Hu, Mark E Tuckerman, et al.Physical Review Letters|April 7, 2010
Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular dynamics studyTimothy C Berkelbach, Hee-Seung Lee, Mark E TuckermanThe Journal of Physical Chemistry. B|March 14, 2014
How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics studyAlexandar T Tzanov, Michel A Cuendet, Mark E TuckermanThe Journal of Physical Chemistry. B|February 24, 2006
Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutionsJoseph A Morrone, Kiryn E Haslinger, Mark E TuckermanThe Journal of Chemical Physics|September 22, 2022
Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transferZengkui Liu, Wen Xu, Mark E Tuckerman, et al.The Journal of Physical Chemistry Letters|September 3, 2021
Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using <i>Ab Initio</i> Molecular DynamicsAustin O Atsango, Mark E Tuckerman, Thomas E MarklandJournal of Chemical Theory and Computation|July 3, 2024
Machine Learning Classification of Local Environments in Molecular CrystalsDaisuke Kuroshima, Michael Kilgour, Mark E Tuckerman, et al.Pageof 11