Mark E. Tuckerman: search on Z-Library

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1

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

Tuckerman, Mark E, Alejandre, José, López-Rendón, Roberto, Jochim, Andrea L, Martyna, Glenn J

Journal:

Journal of Physics A: Mathematical and General Physics

Year:

2006

Language:

english

File:

PDF, 352 KB

english, 2006

2

Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics

Hayes, Robin L., Paddison, Stephen J., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.87 MB

english, 2011

3

Proton Transport in Triflic Acid Hydrates Studied via Path Integral Car−Parrinello Molecular Dynamics

Hayes, Robin L., Paddison, Stephen J., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.20 MB

english, 2009

4

[WORLD SCIENTIFIC Proceedings of the International School of Physics - LERICI, Villa Marigola (7 – 18 July 1997)] Classical and Quantum Dynamics in Condensed Phase Simulations - Path integral molecular dynamics: a computational approach to quantum statistical mechanics

TUCKERMAN, MARK E., HUGHES, ADAM

Language:

english

File:

PDF, 3.03 MB

english

5

Explicit reversible integrators for extended systems dynamics

Martyna, Glenn J., Tuckerman, Mark E., Tobias, Douglas J., Klein, Michael L.

Journal:

Molecular Physics

Year:

1996

Language:

english

File:

PDF, 1.81 MB

english, 1996

6

Bypassing the Kohn-Sham equations with machine learning

Brockherde, Felix, Vogt, Leslie, Li, Li, Tuckerman, Mark E., Burke, Kieron, Müller, Klaus-Robert

Journal:

Nature Communications

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017

7

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

Leimkuhler, Ben, Margul, Daniel T., Tuckerman, Mark E.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 998 KB

english, 2013

8

Symplectic reversible integrators: Predictor–corrector methods

Martyna, Glenn J., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 454 KB

english, 1995

9

Nosé–Hoover chains: The canonical ensemble via continuous dynamics

Martyna, Glenn J., Klein, Michael L., Tuckerman, Mark

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 821 KB

english, 1992

10

Ab Initio Molecular Dynamics Study of the Aqueous HOO – Ion

Ma, Zhonghua, Anick, David, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.85 MB

english, 2014

11

Molecular dynamics based enhanced sampling of collective variables with very large time steps

Chen, Pei-Yang, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.30 MB

english, 2018

12

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

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

Journal:

SIAM Journal on Scientific Computing

Year:

2008

Language:

english

File:

PDF, 1012 KB

english, 2008

13

Molecular dynamics algorithms for path integrals at constant pressure

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

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 575 KB

english, 1999

14

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

Zelovich, Tamar, Vogt-Maranto, Leslie, Hickner, Michael A., Paddison, Stephen J., Bae, Chulsung, Dekel, Dario R., Tuckerman, Mark E.

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 937 KB

2019

15

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

Cendagorta, Joseph R., Tolpin, Jocelyn, Schneider, Elia, Topper, Robert Q., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 2.76 MB

2020

16

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

Pérez, Alejandro, Tuckerman, Mark E., Müser, Martin H.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 481 KB

english, 2009

17

Molecular dynamics algorithm for condensed systems with multiple time scales

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

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 560 KB

english, 1990

18

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

Schneider, Elia, Dai, Luke, Topper, Robert Q., Drechsel-Grau, Christof, Tuckerman, Mark E.

Journal:

Physical Review Letters

Year:

2017

Language:

english

File:

PDF, 679 KB

english, 2017

19

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

Zhang, Yong, Poe, Derrick, Heroux, Luke, Squire, Henry, Doherty, Brian W., Long, Zhuoran, Dadmun, Mark D., Gurkan, Burcu E., Tuckerman, Mark E., Maginn, Edward J.

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 2.31 MB

2020

20

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

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

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 686 KB

english, 1991

21

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

Tuckerman, Mark E., Liu, Yi, Ciccotti, Giovanni, Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 628 KB

english, 2001

22

10.1038/17579

Marx, Dominik, Tuckerman, Mark E., Hutter, Jürg, Parrinello, Michele

Journal:

Year:

1999

Language:

english

File:

PDF, 475 KB

english, 1999

23

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

von Lilienfeld, O. Anatole, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 560 KB

english, 2006

24

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

Martyna, Glenn J., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 537 KB

english, 1999

25

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

Chen, Ming, Cuendet, Michel A., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.08 MB

english, 2012

26

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

Tuckerman, Mark E., Marx, Dominik, Klein, Michael L., Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 465 KB

english, 1996

27

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

Marx, Dominik, Chandra, Amalendu, Tuckerman, Mark E.

Journal:

Chemical Reviews

Year:

2010

Language:

english

File:

PDF, 1.63 MB

english, 2010

28

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

Tang-Qing Yu, José Alejandre, Roberto López-Rendón, Glenn J. Martyna, Mark E. Tuckerman

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.31 MB

english, 2010

29

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

Tuckerman, Mark E., Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.17 MB

english, 1994

30

Modified nonequilibrium molecular dynamics for fluid flows with energy conservation

Tuckerman, Mark E., Mundy, Christopher J., Balasubramanian, Sundaram, Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 377 KB

english, 1997

31

Macromolecular Systems Understood through Multiscale and Enhanced Sampling Techniques

Ortoleva, Peter J., Keyes, Tom, Tuckerman, Mark

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 114 KB

english, 2012

32

Symmetry-breaking bifurcations in one-dimensional excitable media

Kness, Mark, Tuckerman, Laurette S., Barkley, Dwight

Journal:

Physical Review A

Year:

1992

Language:

english

File:

PDF, 438 KB

english, 1992

33

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

Iftimie, Radu, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 518 KB

english, 2005

34

Erratum: “Heating and flooding: A unified approach for rapid generation of free energy surfaces” [J. Chem. Phys. 137, 024102 (2012)]

Chen, Ming, Cuendet, Michel A., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 765 KB

english, 2013

35

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

Tuckerman, Mark E., Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 232 KB

english, 1999

36

Quantum chemical accuracy from density functional approximations via machine learning

Bogojeski, Mihail, Vogt-Maranto, Leslie, Tuckerman, Mark E., MÃ¼ller, Klaus-Robert, Burke, Kieron

Journal:

Nature Communications

Year:

2020

File:

PDF, 1.05 MB

2020

37

Efficient Evaluation of Nonlocal Pseudopotentials via Euler Exponential Spline Interpolation

Hee-Seung Lee, Mark E. Tuckerman, Glenn J. Martyna

Journal:

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

38

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

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

Journal:

Computer Physics Communications

Year:

1999

Language:

english

File:

PDF, 1.18 MB

english, 1999

39

Revisiting the Structure of (LiCH 3 ) n Aggregates Using Car−Parrinello Molecular Dynamics

Gérard, Hélène, de la Lande, Aurélien, Maddaluno, Jacques, Parisel, Olivier, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 319 KB

english, 2006

40

Understanding Modern Molecular Dynamics: Techniques and Applications

Tuckerman, Mark E., Martyna, Glenn J.

Journal:

Journal of Physical Chemistry B

Year:

2001

File:

PDF, 4 KB

2001

41

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

Tuckerman, Mark E., Berne, Bruce J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 882 KB

english, 1991

42

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

Iftimie, Radu, Thomas, Jordan W., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 416 KB

english, 2004

43

Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics

Abrams, Jerry B., Rosso, Lula, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 221 KB

english, 2006

44

A stochastic, resonance-free multiple time-step algorithm for polarizable models that permits very large time steps

Margul, Daniel Toby, Tuckerman, Mark Edward

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 717 KB

english, 2016

45

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

Fellah, Noalle, Shtukenberg, Alexander G., Chan, Eric J., Vogt-Maranto, Leslie, Xu, Wenqian, Li, Chao, Tuckerman, Mark E., Kahr, Bart, Ward, Michael D.

Journal:

Crystal Growth & Design

Year:

2020

File:

PDF, 9.43 MB

2020

46

Hydroxide anion at the air–water interface

Christopher J. Mundy, I-Feng W. Kuo, Mark E. Tuckerman, Hee-Seung Lee, Douglas J. Tobias

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 449 KB

english, 2009

47

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

Tuckerman, Mark E., Marx, Dominik, Parrinello, Michele

Journal:

Year:

2002

Language:

english

File:

PDF, 321 KB

english, 2002

48

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

Brancato, Giuseppe, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 458 KB

english, 2005

49

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

Cuendet, Michel A., Margul, Daniel T., Schneider, Elia, Vogt-Maranto, Leslie, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.56 MB

english, 2018

50

Spiral-wave dynamics in a simple model of excitable media: The transition from simple to compound rotation

Barkley, Dwight, Kness, Mark, Tuckerman, Laurette S.

Journal:

Physical Review A

Year:

1990

Language:

english

File:

PDF, 258 KB

english, 1990

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