M. Tuckerman

发表

Statistical Mechanics: Theory and Molecular Simulation

M. Tuckerman, 2010 .

Sayantan Sur, Ryan Newton, Josep Torrellas, 2011, Encyclopedia of Parallel Computing.

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..

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

M. Parrinello, M. Tuckerman, D. Marx, 2002, Nature.

The nature of the hydrated excess proton in water

M. Parrinello, M. Tuckerman, D. Marx, 1999, Nature.

Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation.

M. Tuckerman, G. Martyna, Hee-Seung Lee, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.

M. Tuckerman, R. Iftimie, Jordan Thomas, 2004, The Journal of chemical physics.

Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water.

M. Tuckerman, Hee-Seung Lee, 2006, The journal of physical chemistry. A.

Ab initio molecular dynamics: basic concepts, current trends and novel applications

M. Tuckerman, 2002 .

Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface.

M. Tuckerman, P. Minary, 2005, Journal of the American Chemical Society.

Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics

M. Tuckerman, R. Iftimie, Jordan Thomas, 2004 .

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.

M. Tuckerman, Hee-Seung Lee, 2006, The Journal of chemical physics.

Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets

Dawn A. Yarne, M. Tuckerman, Yi Liu, 2003 .

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

M. Tuckerman, Hee-Seung Lee, 2007, The Journal of chemical physics.

Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

M. Parrinello, M. Tuckerman, J. Hutter, 1995 .

A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions

Dawn A. Yarne, M. Tuckerman, G. Martyna, 2001 .

Ab initio molecular dynamics: concepts, recent developments, and future trends.

M. Tuckerman, R. Iftimie, P. Minary, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems

G. Ciccotti, M. Tuckerman, G. Martyna, 2001 .

Configurable, Highly Parallel Computer

Sayantan Sur, Ryan Newton, Josep Torrellas, 2011, Encyclopedia of Parallel Computing.

Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

B. Leimkuhler, M. Tuckerman, Daniel T. Margul, 2013, 1307.1167.

Reply to Comment on: Reversible multiple time scale molecular dynamics

B. Berne, M. Tuckerman, G. Martyna, 1993 .

Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein.

M. Tuckerman, Yingkai Zhang, Po Hu, 2006, Journal of the American Chemical Society.

Molecular grand-canonical ensemble density functional theory and exploration of chemical space.

O. A. von Lilienfeld, M. Tuckerman, 2006, The Journal of chemical physics.

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 .

IN CLASSICAL AND QUANTUM DYNAMICS IN CONDENSED PHASE SIMULATIONS

M. Tuckerman, Adam P. Hughes, A. Hughes, 1998 .

TOWARD A STATISTICAL THERMODYNAMICS OF STEADY STATES

M. Klein, M. Tuckerman, C. Mundy, 1997 .

On the classical statistical mechanics of non-Hamiltonian systems

M. Tuckerman, G. Martyna, C. Mundy, 1999 .

Understanding Modern Molecular Dynamics: Techniques and Applications

M. Tuckerman, G. Martyna, 2000 .

Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble

M. Tuckerman, Yi Liu, 2000 .

A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

M. Tuckerman, G. Martyna, Andrea L. Jochim, 2006 .

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

Timothy J. H. Hele, M. Tuckerman, O. Marsalek, 2016, Physical chemistry chemical physics : PCCP.

Nosé-Hoover chains : the canonical ensemble via continuous dynamics

M. Klein, M. Tuckerman, G. Martyna, 1992 .

Quantum chemical accuracy from density functional approximations via machine learning

K. Müller, K. Burke, M. Tuckerman, 2020, Nature Communications.

On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles

M. Tuckerman, P. Minary, L. Rosso, 2002 .

An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles

M. Tuckerman, L. Rosso, 2002 .

Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.

M. Tuckerman, J. Abrams, 2008, The journal of physical chemistry. B.

Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions.

Joseph A Morrone, M. Tuckerman, Kiryn Haslinger, 2006, The journal of physical chemistry. B.

Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular dynamics study.

Timothy C. Berkelbach, Hee-Seung Lee, Mark E Tuckerman, 2009, Physical review letters.

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.

Amalendu Chandra, Dominik Marx, Mark E Tuckerman, 2010, Chemical reviews.

The mechanism of proton conduction in phosphoric acid.

Mark E Tuckerman, Gabriel Bester, M. Tuckerman, 2012, Nature chemistry.

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

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

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 .

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals.

M. Tuckerman, R. Iftimie, 2005, The Journal of chemical physics.

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

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

Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics

M. Tuckerman, T. Yu, Tang-Qing Yu, 2011 .

Preface: Special Topic on Nuclear Quantum Effects.

M. Tuckerman, D. Ceperley, 2018, The Journal of chemical physics.

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.

M. Tuckerman, K. Kremer, Karsten Kreis, 2017, The Journal of chemical physics.

A Unified Efficient Thermostat Schemefor the Canonical Ensemblewith Holonomic or Isokinetic Constraints via Molecular Dynamics.

M. Tuckerman, Jian Liu, Zhijun Zhang, 2019, The journal of physical chemistry. A.

Basic Concepts and Trends in ab Initio Molecular Dynamics

M. Tuckerman, 2004 .

Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria.

M. Tuckerman, Leslie Vogt-Maranto, Daniel T. Margul, 2018, The Journal of chemical physics.

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations.

M. Tuckerman, M. Cuendet, 2014, Journal of chemical theory and computation.

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

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

Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics.

Mark E Tuckerman, M. Tuckerman, S. Paddison, 2009, The journal of physical chemistry. B.

Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes.

Bradley F. Habenicht, M. Tuckerman, S. Paddison, 2010, Physical chemistry chemical physics : PCCP.

Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

M. Tuckerman, G. Martyna, P. Minary, 2003 .

Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates.

M. Tuckerman, O. Marsalek, A. Powers, 2016, The journal of physical chemistry letters.

Deep Eutectic Solvents: A Review of Fundamentals and Applications.

A. Ragauskas, R. Savinell, M. Tuckerman, 2020, Chemical reviews.

Crystal Structure Prediction as a Tool for Identifying Components of Disordered Structures from Powder Diffraction: A Case Study of Benzamide II

M. Tuckerman, B. Kahr, A. Shtukenberg, 2021, Crystal Growth & Design.

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.

Bypassing the equations with machine learning.

K. Burke, M. Tuckerman, Klaus-Robert Müller, 2017 .

Synthesis of Aromatic Anion Exchange Membranes by Friedel–Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers

M. Tuckerman, Sungmin Park, S. Paddison, 2019, Macromolecules.

Crystal Structure Predictions for 4Amino-2,3,6-trinitrophenol Using a Tailor-Made First-Principles-Based Force Field

M. Tuckerman, Leslie Vogt-Maranto, K. Szalewicz, 2022, Crystal Growth & Design.

A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates

Ahmad Y. Sheikh, Richard S. Hong, M. Tuckerman, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Ab initio molecular dynamics study of solid nitromethane

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

A New Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations for Surfaces, Wires, and Clusters

M. Tuckerman, G. Martyna, P. Minary, 2002 .

The impact of carbonation on hydroxide diffusion in nano-confined anion exchange membranes

Dario R. Dekel, M. Tuckerman, C. Simari, 2022, Journal of Materials Chemistry A.

Machine learning the Hohenberg-Kohn map for molecular excited states

M. Tuckerman, Leslie Vogt-Maranto, W. Glover, 2022, Nature Communications.

Efficient prediction of 3 D electron densities using machine learning

K. Müller, K. Burke, M. Tuckerman, 2018 .

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

K. Burke, M. Tuckerman, Leslie Vogt-Maranto, 2019 .

Path integral molecular dynamics: a computational approach to quantum statistical mechanics

M. Tuckerman, Adam P. Hughes, A. Hughes, 1998 .

Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between (formula presented) and (formula presented)

M. Tuckerman, M. Benoit, S. Ispas, 2001, cond-mat/0109267.

Comment on “Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics” [J. Chem. Phys. 107, 9514 (1997)]

M. Tuckerman, G. Martyna, 1999 .

Car-Parrinello Method

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

Path Integration via Molecular Dynamics

M. Tuckerman, 2013 .

A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels.

M. Tuckerman, Thorsten Hansen, Tamar Zelovich, 2022, Nano letters.

Molecular dynamics algorithm for condensed systems with multiple time scales

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

Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables.

Mark E Tuckerman, Elia Schneider, Joseph Richard Cendagorta, 2020, The journal of physical chemistry. B.

Effect of N–H⋯S amide–thiolate hydrogen bonding on bond lengths in rubredoxin models [(CH3)3NCH2CONH2]2[M(S2-o-xyl)2]

W. P. Chung, M. Tuckerman, J. Dewan, 1999 .

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.

Unusual Proton Transfer Kinetics in Water at the Temperature of Maximum Density.

M. Tuckerman, A. Jerschow, Emilia V. Silletta, 2018, Physical review letters.

Explicit reversible integrators for extended systems dynamics

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

Isostructural Cocrystals of 1,3,5-Trinitrobenzene Assembled by Halogen Bonding

A. Matzger, M. Tuckerman, J. Bennion, 2016 .

Ab Initio Molecular Dynamics Simulations

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

Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

M. Tuckerman, S. Greenbaum, Yong Zhang, 2022, Nature Communications.

First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass.

M. Tuckerman, F. Mauri, M. Benoit, 2005, The journal of physical chemistry. B.

The Structure and Proton Transport Mechanisms in the Superprotonic Phase of CsH2PO4: An Ab Initio Molecular Dynamics Study

M. Tuckerman, Hee-Seung Lee, 2008 .

Ab initio molecular dynamics study of proton mobility in liquid methanol

Joseph A Morrone, Joseph A. Morrone, M. Tuckerman, 2002 .

Nonequilibrium Molecular Dynamics

M. Klein, M. Tuckerman, G. Martyna, 2007 .

Direct evidence of an anomalous charge transport mechanism in ammonium perchlorate crystal in an ammonia-rich atmosphere from first-principles molecular dynamics

M. Tuckerman, L. Rosso, 2003 .

Concerted proton-electron transfer to dioxygen in water.

M. Tuckerman, I. Weinstock, Y. Geletii, 2010, Journal of the American Chemical Society.

Reversible multiple time scale molecular dynamics

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

Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.

Hee-Seung Lee, Mark E Tuckerman, M. Tuckerman, 2008, The Journal of chemical physics.

Vibrational relaxation in simple fluids: Comparison of theory and simulation

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

Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations

M. Klein, M. Tuckerman, D. A. Yarne, 2000 .

A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals.

Alejandro Pérez, Mark E Tuckerman, M. Tuckerman, 2009, The Journal of chemical physics.

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.

M. Tuckerman, Zhonghua Ma, 2010, The Journal of chemical physics.

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.

Ondrej Marsalek, Magali Benoit, Mark E Tuckerman, 2014, Journal of chemical theory and computation.

Microscopic mechanisms of equilibrium melting of a solid

W. E, M. Tuckerman, A. Samanta, 2014, Science.

Multiple time scale simulation of a flexible model of CO2

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

The molecular origin of the "continuous" infrared absorption in aqueous solutions of acids: a computational approach.

M. Tuckerman, R. Iftimie, 2006, Angewandte Chemie.

Machine learning electronic structure methods based on the one-electron reduced density matrix

M. Tuckerman, Xuecheng Shao, M. Pavanello, 2023, Nature communications.

Ab initio molecular dynamics study of the aqueous HOO(-) ion.

David Anick, Mark E Tuckerman, M. Tuckerman, 2014, The journal of physical chemistry. B.

Molecular simulations: past, present, and future (a Topical Issue in EPJB)

G. Ciccotti, C. Dellago, M. Tuckerman, 2022, The European Physical Journal B.

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline.

M. Tuckerman, E. Maginn, M. Dadmun, 2020, The journal of physical chemistry. B.

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases.

M. Tuckerman, D. Marx, A. Chandra, 2010, The Journal of chemical physics.

Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq).

Magali Benoit, Mark E Tuckerman, M. Tuckerman, 2017, Accounts of chemical research.

How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study.

Michel A Cuendet, Alexandar T. Tzanov, Mark E Tuckerman, 2014, The journal of physical chemistry. B.

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

B. Berne, M. Klein, M. Tuckerman, 1993 .

Ab Initio Molecular Dynamics Investigation of the Concentration Dependence of Charged Defect Transport in Basic Solutions via Calculation of the Infrared Spectrum

M. Tuckerman, Zhongwei Zhu, 2002 .

Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

M. Tuckerman, Yanli Zhang, 2012 .

On the Use of the SiC(100)-c(2×2) Surface as a Substrate for the Creation of Ordered Organic–Semiconductor Interfaces

M. Tuckerman, Yanli Zhang, 2011 .

Kinetic Effects on the Cycloaddition of 1,3-Cyclohexadiene to the 3C-SiC(001)-3 × 2 Surface Studied via Ab Initio Molecular Dynamics

M. Tuckerman, R. Hayes, 2008 .

An empirical valence bond model for proton transfer in water

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

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.

Karsten Kreis, Kurt Kremer, Raffaello Potestio, 2016, Journal of chemical theory and computation.

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

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.

Mark E Tuckerman, M. Tuckerman, Yanli Zhang, 2012, The Journal of chemical physics.

Se p 20 01 Structural properties of molten silicates from ab initio molecular-dynamics simulations : comparison between CaO-Al 2 O 3-SiO 2 and SiO 2

M. Tuckerman, M. Benoit, S. Ispas, 2008 .

Role of surface dimer dynamics in creating ordered organic-semiconductor interfaces.

M. Tuckerman, R. Hayes, 2007, Journal of the American Chemical Society.

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 .

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

Kari Laasonen, Michiel Sprik, Michele Parrinello, 1995 .

Structure and dynamics of OH-(aq).

M. Tuckerman, D. Marx, A. Chandra, 2006, Accounts of chemical research.

Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics

M. Tuckerman, G. Martyna, M. Diraison, 1999 .

OH− and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics

M. Tuckerman, Tamar Zelovich, 2021, Membranes.

Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments.

M. Tuckerman, Tamar Zelovich, 2020, The journal of physical chemistry letters.

Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

M. Tuckerman, D. Marx, M E Tuckerman, 2001, Physical review letters.

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

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

Failure of Perturbative DFT-Derived STM Images of Organic Molecules on Semiconductor Surfaces

M. Tuckerman, R. Hayes, 2010 .

Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

M. Tuckerman, S. Paddison, Xubo Luo, 2017 .

First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/imidazole (2:1) system

M. Tuckerman, G. Bester, K. Kreuer, 2013 .

Functional Groups in Anion Exchange Membranes Insights from Ab Initio Molecular Dynamics

Dario R. Dekel, M. Tuckerman, Tamar Zelovich, 2023, SSRN Electronic Journal.

Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study

M. Tuckerman, Zhuoran Long, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Controlling Hydronium Diffusivity in Model Proton Exchange Membranes.

M. Tuckerman, Tamar Zelovich, 2022, The journal of physical chemistry letters.

Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes

Dario R. Dekel, M. Tuckerman, Leslie Vogt-Maranto, 2022, Chemistry of Materials.

Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

Dario R. Dekel, M. Tuckerman, Leslie Vogt-Maranto, 2019, Chemistry of Materials.

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

M. Tuckerman, S. Paddison, M. Hickner, 2019, The Journal of Physical Chemistry C.

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 .

Hydronium ion diffusion in model proton exchange membranes at low hydration: insights from ab initio molecular dynamics

M. Tuckerman, K. Winey, Tamar Zelovich, 2021 .

Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.

Mark E Tuckerman, M. Tuckerman, S. Paddison, 2011, The journal of physical chemistry. A.

Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content

M. Tuckerman, S. Paddison, Xubo Luo, 2020 .

Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.

M. Tuckerman, D. Marx, A. Chandra, 2007, Physical review letters.

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

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

Reaction pathway of the [4 + 2] Diels-Alder adduct formation on Si(100)-2 x 1.

M. Tuckerman, P. Minary, 2004, Journal of the American Chemical Society.

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

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

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 .

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions.

E. Vanden-Eijnden, M. Tuckerman, A. Samanta, 2014, The Journal of chemical physics.

Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy.

Mark E Tuckerman, Tang-Qing Yu, M. Tuckerman, 2011, Physical review letters.

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 .

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..

Long time molecular dynamics for enhanced conformational sampling in biomolecular systems.

M. Tuckerman, G. Martyna, P. Minary, 2004, Physical review letters.

Using novel variable transformations to enhance conformational sampling in molecular dynamics.

Zhongwei Zhu, Mark E Tuckerman, Shane O Samuelson, 2002, Physical review letters.

Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

M. Tuckerman, S. Greenbaum, E. Maginn, 2022, Nature communications.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

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

Molecular dynamics algorithms for path integrals at constant pressure

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

Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics

M. Tuckerman, C. Abreu, 2021, Molecular Physics.

Finding Free-Energy Landmarks of Chemical Reactions.

Mark E Tuckerman, Motoyuki Shiga, M. Tuckerman, 2018, The journal of physical chemistry letters.

Molecular dynamics simulations of site point mutations in the TPR domain of cyclophilin 40 identify conformational states with distinct dynamic and enzymatic properties

Mark E Tuckerman, Pei-Yang Chen, M. Tuckerman, 2018, The Journal of chemical physics.

Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics.

Michel A Cuendet, Mark E Tuckerman, M. Tuckerman, 2012, Journal of chemical theory and computation.

Heating and flooding: a unified approach for rapid generation of free energy surfaces.

M. Tuckerman, M. Cuendet, Ming Chen, 2012, The Journal of chemical physics.

Hydroxide anion at the air–water interface

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

Solvated excess protons in water: quantum effects on the hydration structure

M. Parrinello, M. Tuckerman, D. Marx, 2000 .

Ab initio simulations of water and water ions

M. Parrinello, K. Laasonen, M. Tuckerman, 1994 .

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 .

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

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 .

Path integral molecular dynamics study of small H2 clusters in the large cage of structure II clathrate hydrate: Temperature dependence of quantum spatial distributions

M. Tuckerman, Z. Bačić, Alexander Witt, 2010 .

Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates

M. Tuckerman, Joseph R. Cendagorta, Z. Bačić, 2020, Advanced Theory and Simulations.

Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results

M. Klein, M. Tuckerman, T. V. Rosenvinge, 1997 .

Geometric Deep Learning for Molecular Crystal Structure Prediction

M. Tuckerman, J. Rogal, Michael Kilgour, 2023, Journal of chemical theory and computation.

Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection.

M. Tuckerman, M. Ward, Leslie Vogt-Maranto, 2021, Journal of the American Chemical Society.

Melt Crystallization for Paracetamol Polymorphism

M. Tuckerman, C. Hu, Leslie Vogt-Maranto, 2019, Crystal Growth & Design.

Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces.

Mark E Tuckerman, Elia Schneider, Luke Dai, 2017, Physical review letters.

Creation of Ordered Layers on Semiconductor Surfaces: An ab Initio Molecular Dynamics Study of the SiC(001)-3×2 and SiC(100)-c(2×2) Surfaces

M. Tuckerman, Yanli Zhang, 2011 .

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

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

Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules

M. Tuckerman, M. Ward, Leslie Vogt-Maranto, 2020 .

Long range interactions on wires: a reciprocal space based formalism.

Joseph A Morrone, Mark E Tuckerman, Glenn J Martyna, 2004, The Journal of chemical physics.

Molecular dynamics study of the connection between flap closing and binding of fullerene-based inhibitors of the HIV-1 protease.

Mark E Tuckerman, D. Schuster, M. Tuckerman, 2003, Biochemistry.

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.

M. Tuckerman, E. Schneider, Leslie Vogt, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Generating Equilibrium Ensembles Via Molecular Dynamics

M. Tuckerman, 2005 .

An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer

M. Klein, M. Tuckerman, S. Miura, 1998 .

Ab Initio Molecular Dynamics Simulations of Molecular Crystals

M. Klein, M. Tuckerman, T. V. Rosenvinge, 1995 .

Advanced Potential Energy Surfaces for Molecular Simulation.

Jonathan W Essex, Qiao Zeng, Jay W Ponder, 2016, The journal of physical chemistry. B.

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

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

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.

M. Tuckerman, Joseph R. Cendagorta, Z. Bačić, 2018, The Journal of chemical physics.

Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.

Alejandro Pérez, Mark E Tuckerman, M. Tuckerman, 2011, The Journal of chemical physics.

Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics.

M. Tuckerman, Austin O. Atsango, T. Markland, 2021, The journal of physical chemistry letters.

Elucidating the Proton Transport Pathways in Liquid Imidazole with First-principles Molecular Dynamics.

M. Tuckerman, Austin O. Atsango, Zhuoran Long, 2020, The journal of physical chemistry letters.

A Stochastic, Resonance-Free Multiple Time-Step Algorithm for Polarizable Models That Permits Very Large Time Steps.

Mark E Tuckerman, Daniel T Margul, M. Tuckerman, 2016, Journal of chemical theory and computation.

Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects.

Alejandro Pérez, Mark E Tuckerman, O Anatole von Lilienfeld, 2010, Journal of the American Chemical Society.

Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer.

M. Tuckerman, Xiang Sun, Wentao Xu, 2022, The Journal of chemical physics.

Molecular dynamics simulations of aqueous solutions of ethanolamines.

M. Tuckerman, J. Alejandre, R. López-Rendón, 2006, The journal of physical chemistry. B.

Insights into the Polymorphic Structures and Enantiotropic Layer-Slip Transition in Paracetamol Form III from Enhanced Molecular Dynamics

Ahmad Y. Sheikh, Richard S. Hong, M. Tuckerman, 2021 .

Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications from Resonance-Free Timesteps to Adiabatic Free Energy Dynamics

M. Tuckerman, G. Martyna, J. Abrams, 2006 .

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 .

A polarizable multistate empirical valence bond model for proton transport in aqueous solution.

Mark E Tuckerman, M. Tuckerman, Giuseppe Brancato, 2005, The Journal of chemical physics.

Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics.

Lula Rosso, Mark E Tuckerman, M. Tuckerman, 2006, The Journal of chemical physics.

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

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

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory.

O. A. von Lilienfeld, M. Tuckerman, O. Anatole von Lilienfeld, 2007, Journal of chemical theory and computation.

Scalable fine‐grained parallelization of plane‐wave–based ab initio molecular dynamics for large supercomputers

Sameer Kumar, Yan Shi, Mark E Tuckerman, 2004, J. Comput. Chem..

Thenatureof thehydrated excessproton inwater

M. Parrinello, M. Tuckerman, D. Marx, 1999 .

Ab initio molecular dynamics study of crystalline nitric acid trihydrate

M. Klein, M. Tuckerman, K. Bagchi, 1999 .

Multiple timescale molecular dynamics with very large time steps: avoidance of resonances

M. Tuckerman, C. Abreu, 2021, The European Physical Journal B.

Locating landmarks on high-dimensional free energy surfaces

Mark E Tuckerman, Ming Chen, Tang-Qing Yu, 2015, Proceedings of the National Academy of Sciences.

Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics.

Lula Rosso, Mark E Tuckerman, M. Tuckerman, 2005, The journal of physical chemistry. B.

Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced Sampling.

A. Matzger, M. Tuckerman, Leslie Vogt-Maranto, 2020, The journal of physical chemistry letters.

Symplectic reversible integrators: Predictor-corrector methods

M. Tuckerman, G. Martyna, 1995 .

Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies.

M. Tuckerman, C. Abreu, 2020, Journal of chemical theory and computation.

Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires

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

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions.

M. Tuckerman, Serdal Kirmizialtin, C. Abreu, 2023, The Journal of chemical physics.

Sampling saddle points on a free energy surface.

Weinan E, Amit Samanta, Mark Tuckerman, 2014, The Journal of chemical physics.

Efficient prediction of 3D electron densities using machine learning

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

Machine learning transforms how microstates are sampled

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

CSP (Communicating Sequential Processes)

Jim Davies, A. W. Roscoe, Eric J. Bohm, 2011, Encyclopedia of Parallel Computing.

Bypassing the Kohn-Sham equations with machine learning

Li Li, Klaus-Robert Müller, Kieron Burke, 2016, Nature Communications.

Magnification of light from many distant quasars by gravitational lenses

M. Parrinello, M. Tuckerman, D. Marx, 2002, Nature.

Deep Eutectic Solvents: A Review of Fundamentals and Applications

A. Ragauskas, R. Savinell, M. Tuckerman, 2020 .

Modified nonequilibrium molecular dynamics for fluid flows with energy conservation

M. Klein, M. Tuckerman, S. Balasubramanian, 1997 .

Erratum: “Comment on ‘Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics’ ” [J. Chem. Phys. 110, 3623 (1999)]

M. Tuckerman, G. Martyna, 1999 .

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.

M. Tuckerman, Zhonghua Ma, 2010, The Journal of chemical physics.

Supplementary Information for ‘Machine learning the Hohenberg-Kohn map for molecular excited states’

M. Tuckerman, Leslie Vogt-Maranto, W. Glover, 2022 .

Unusual Proton Transfer Kinetics in Water at the Temperature of Maximum Density.

M. Tuckerman, A. Jerschow, Emilia V. Silletta, 2018, Physical review letters.

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

M. Tuckerman, A. Shtukenberg, Johannes Hoja, 2017, Chemical science.

Comparison of rate theories for generalized Langevin dynamics

B. Berne, M. Tuckerman, E. Pollak, 1991 .

Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq).

M. Tuckerman, M. Benoit, M. Méheut, 2017, Accounts of chemical research.

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.

M. Tuckerman, K. Kremer, D. Donadio, 2016, Journal of chemical theory and computation.

Machine learning classification of local environments in molecular crystals

M. Tuckerman, J. Rogal, Daisuke Kuroshima, 2024, 2404.00155.

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

M. Tuckerman, C. Abreu, B. K. Petkov, 2023, Journal of Computational Chemistry.

Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.

M. Tuckerman, D. Marx, A. Chandra, 2010, Chemical reviews.

Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.

M. Tuckerman, Alejandro Perez, 2011, Journal of Chemical Physics.

Response to “Comment on ‘Modified nonequilibrium molecular dynamics for fluid flows with energy conservation’ ” [J. Chem. Phys. 108, 4351 (1998)]