Mark E. Tuckerman

发表

Machine learning transforms how microstates are sampled

Mark E. Tuckerman, M. Tuckerman, 2019, Science.

Laxmikant V. Kalé, Eric J. Bohm, Mark E. Tuckerman, 2011, Encyclopedia of Parallel Computing.

Computational Techniques for Density Functional Based Molecular Dynamics Calculations in Plane-Wave and Localized Basis Sets

Mark E. Tuckerman, Alexandar T. Tzanov, M. Tuckerman, 2014 .

Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers

Mark E. Tuckerman, Glenn J. Martyna, Adam Hughes, 2000 .

Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure

Peter Minary, Mark E. Tuckerman, Glenn J. Martyna, 2008, SIAM J. Sci. Comput..

Two Topics in Ab Initio Molecular Dynamics: Multiple Length Scales and Exploration of Free-Energy Surfaces

Mark E. Tuckerman, 2009 .

Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations.

Mark E. Tuckerman, Jutta Rogal, Elia Schneider, 2019, Physical review letters.

Biomolecular Modeling using Parallel Supercomputers

Laxmikant V. Kale, Klaus Schulten, Sameer Kumar, 2005 .

Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

Laxmikant V. Kalé, Sameer Kumar, John A. Gunnels, 2008, IBM J. Res. Dev..

Final Report: Scalable Atomistic Modeling Tools with Chemical Reactivity for Life Sciences

Laxmikant V. Kale, Anshu Arya, Abhinav Bhatele, 2011 .

Molecular dynamics algorithm for condensed systems with multiple time scales

Mark E. Tuckerman, Bruce J. Berne, Glenn J. Martyna, 1990 .

Reversible multiple time scale molecular dynamics

Mark E. Tuckerman, Bruce J. Berne, Glenn J. Martyna, 1992 .

Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics

Mark E. Tuckerman, Glenn J. Martyna, Peter Minary, 2003 .

Explicit reversible integrators for extended systems dynamics

Mark E. Tuckerman, Douglas J. Tobias, Michael L. Klein, 1996 .

An empirical valence bond model for proton transfer in water

Mark E. Tuckerman, M. Tuckerman, Diane E. Sagnella, 1998 .

Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires

Mark E. Tuckerman, Michael L. Klein, M. Klein, 1998 .

Ab initio molecular dynamics study of solid nitromethane

Mark E. Tuckerman, Michael L. Klein, M. Klein, 1998 .

Protonic Defects in Hydrogen Bonded Liquids: Structure and Dynamics in Ammonia and Comparison with Water†

Mark E. Tuckerman, Yi Liu, M. Tuckerman, 2001 .

Molecular dynamics in systems with multiple time scales: Systems with stiff and soft degrees of freedom and with short and long range forces

Mark E. Tuckerman, Bruce J. Berne, B. Berne, 1991 .

Dynamic friction on rigid and flexible bonds

John E. Straub, Mark E. Tuckerman, Bruce J. Berne, 1990 .

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

Michele Parrinello, Mark E. Tuckerman, Michael L. Klein, 1996 .

Molecular dynamics algorithm for multiple time scales: Systems with disparate masses

Mark E. Tuckerman, Bruce J. Berne, B. Berne, 1991 .

Molecular dynamics algorithms for path integrals at constant pressure

Mark E. Tuckerman, Glenn J. Martyna, M. Tuckerman, 1999 .

Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study

Mark E. Tuckerman, Stephen J. Paddison, Bradley F. Habenicht, 2010 .

Hydroxide anion at the air–water interface

I-Feng W. Kuo, Mark E. Tuckerman, Douglas J. Tobias, 2009 .

Molecular dynamics algorithm for multiple time scales: Systems with long range forces

Mark E. Tuckerman, Glenn J. Martyna, Bruce J. Berne, 1991 .

A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters

Mark E. Tuckerman, Glenn J. Martyna, M. Tuckerman, 1999 .

Stochastic molecular dynamics in systems with multiple time scales and memory friction

Mark E. Tuckerman, Bruce J. Berne, B. Berne, 1991 .

Ab Initio Molecular Dynamics Simulations

Mark E. Tuckerman, Michael L. Klein, Tycho von Rosenvinge, 1996 .

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Vibrational relaxation in simple fluids: Comparison of theory and simulation

Mark E. Tuckerman, Bruce J. Berne, B. Berne, 1993 .

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

Mark E. Tuckerman, Glenn J. Martyna, Roberto López-Rendón, 2010 .

Erratum: Molecular dynamics algorithm for multiple time scales: Systems with disparate masses [J. Chem. Phys. 94, 1465 (1991)]

Mark E. Tuckerman, Bruce J. Berne, A. R. Rossi, 1991 .

Multiple time scale simulation of a flexible model of CO2

Mark E. Tuckerman, Walter Langel, M. Tuckerman, 1994 .

Efficient prediction of 3D electron densities using machine learning

Li Li, Kieron Burke, Klaus-Robert Muller, 2018, 1811.06255.

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

Michele Parrinello, Mark E. Tuckerman, Michael L. Klein, 1997, Science.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

Mark E. Tuckerman, Glenn J. Martyna, Dominik Marx, 1999 .

Integrating the Car–Parrinello equations. II. Multiple time scale techniques

Michele Parrinello, Mark E. Tuckerman, M. Parrinello, 1994 .

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

A new reciprocal space based treatment of long range interactions on surfaces

Mark E. Tuckerman, Glenn J. Martyna, Peter Minary, 2002 .

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

Artem R. Oganov, Qiang Zhu, Mark E. Tuckerman, 2016, Journal of the American Chemical Society.

Integrating the Car–Parrinello equations. I. Basic integration techniques

Michele Parrinello, Mark E. Tuckerman, M. Parrinello, 1994 .

On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature

Mark E. Tuckerman, M. Tuckerman, Zhonghua Ma, 2011 .