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51

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

Rosso, Lula, Tuckerman, Mark E.

Journal:

Molecular Simulation

Year:

2002

Language:

english

File:

PDF, 307 KB

english, 2002

52

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

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

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 408 KB

english, 2010

53

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

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

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

54

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

55

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

56

Toward a Statistical Thermodynamics of Steady States

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

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 137 KB

english, 1997

57

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

58

The mechanism of proton conduction in phosphoric acid

Vilčiauskas, Linas, Tuckerman, Mark E., Bester, Gabriel, Paddison, Stephen J., Kreuer, Klaus-Dieter

Journal:

Nature Chemistry

Year:

2012

Language:

english

File:

PDF, 872 KB

english, 2012

59

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

Rosso, Lula, Mináry, Peter, Zhu, Zhongwei, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 490 KB

english, 2002

60

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

Ma, Zhonghua, Zhang, Yanli, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 947 KB

english, 2012

61

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

Yarne, Dawn A., Tuckerman, Mark E., Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 559 KB

english, 2001

62

Ab Initio Molecular Dynamics Simulation of the Structure and Proton Transport Dynamics of Methanol−Water Solutions †

Morrone, Joseph A., Haslinger, Kiryn E., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 297 KB

english, 2006

63

Molecular Dynamics Simulations of Aqueous Solutions of Ethanolamines

López-Rendón, Roberto, Mora, Marco A., Alejandre, José, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

64

Understanding Modern Molecular Dynamics: Techniques and Applications

Tuckerman, Mark E., Martyna, Glenn J.

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 741 KB

english, 2000

65

First-Principles Calculation of the 17 O NMR Parameters of a Calcium Aluminosilicate Glass

Benoit, Magali, Profeta, Mickaël, Mauri, Francesco, Pickard, Chris J., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 267 KB

english, 2005

66

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

Tuckerman, Mark E., Berne, Bruce J., Martyna, Glenn J., Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.21 MB

english, 1993

67

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

Abrams, Jerry B., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 3.41 MB

english, 2008

68

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

Tuckerman, Mark E

Journal:

Journal of Physics Condensed Matter

Year:

2002

Language:

english

File:

PDF, 1.09 MB

english, 2002

69

Enhanced Conformational Sampling of Peptides via Reduced Side-Chain and Solvent Masses

Lin, I-Chun, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.24 MB

english, 2010

70

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

Tuckerman, Mark E., Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.21 MB

english, 1994

71

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

72

Ab Initio Molecular Dynamics Simulations

Tuckerman, Mark E., Ungar, P. Jeffrey, von Rosenvinge, Tycho, Klein, Michael L.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 571 KB

english, 1996

73

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

Vilčiauskas, Linas, Tuckerman, Mark E., Melchior, Jan P., Bester, Gabriel, Kreuer, Klaus-Dieter

Journal:

Solid State Ionics

Year:

2013

Language:

english

File:

PDF, 844 KB

english, 2013

74

Concerted Proton−Electron Transfer to Dioxygen in Water

Snir, Ophir, Wang, Yifeng, Tuckerman, Mark E., Geletii, Yurii V., Weinstock, Ira A.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.50 MB

english, 2010

75

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

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

Journal:

Journal of Physics Condensed Matter

Year:

2000

Language:

english

File:

PDF, 119 KB

english, 2000

76

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

Mináry, Peter, Tuckerman, Mark E., Pihakari, Katianna A., Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 516 KB

english, 2002

77

The Structure and Proton Transport Mechanisms in the Superprotonic Phase of CsH 2 PO 4 : An Ab Initio Molecular Dynamics Study

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.28 MB

english, 2008

78

Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires

Mei, Hsiao S., Tuckerman, Mark E., Sagnella, Diane E., Klein, Michael L.

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 296 KB

english, 1998

79

Ab Initio Molecular Dynamics Study of Crystalline Nitric Acid Trihydrate

Sullivan, Doris M., Bagchi, Ken, Tuckerman, Mark E., Klein, Michael L.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 194 KB

english, 1999

80

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

81

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

82

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

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 515 KB

english, 2007

83

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

Zhu, Zhongwei, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 317 KB

english, 2002

84

Ab Initio Molecular Dynamics Studies of the Liquid−Vapor Interface of an HCl Solution †

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 450 KB

english, 2009

85

Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and Application to Liquid Water †

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

86

Advances in Chemical Physics. Volume 123 Edited by I. Prigogine (University of Texas at Austin and Université Libre de Bruxelles) and Stuart A. Rice (University of Chicago). John Wiley & Sons, Inc.: New York. 2002. x + 680 pp. $175.00. ISBN 0-471-21453-1.

Tuckerman, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 28 KB

english, 2003

87

Role of Surface Dimer Dynamics in Creating Ordered Organic−Semiconductor Interfaces

Hayes, Robin L., Tuckerman, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 1.11 MB

english, 2007

88

Path Integral Molecular Dynamics Study of Small H 2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions †

Witt, Alexander, Sebastianelli, Francesco, Tuckerman, Mark E., Bačić, Zlatko

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.69 MB

english, 2010

89

Constrained Isothermal−Isobaric Molecular Dynamics with Full Atomic Virial †

Ciccotti, Giovanni, Martyna, Glenn J., Melchionna, Simone, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 60 KB

english, 2001

90

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

Liu, Yi, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 325 KB

english, 2001

91

How Accurately Do Current Force Fields Predict Experimental Peptide Conformations? An Adiabatic Free Energy Dynamics Study

Tzanov, Alexandar T., Cuendet, Michel A., Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.00 MB

english, 2014

92

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

Marsalek, Ondrej, Chen, Pei-Yang, Dupuis, Romain, Benoit, Magali, Méheut, Merlin, Bačić, Zlatko, Tuckerman, Mark E.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.64 MB

english, 2014

93

Reaction Mechanism of cis -1,3-Butadiene Addition to the Si(100)-2 × 1 Surface

Minary, Peter, Tuckerman, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

94

Free Energy Calculations: Theory and Applications in Chemistry and Biology Springer Series in Chemical Physics, 86 Edited by Christophe Chipot (Université Henri Poincaré Vandoeuvre-lès-Nancy, France) and Andrew Pohorille (University of California, San Francisco, USA). Springer: Berlin, Heidelberg, New York. 2007. xviii + 518 pp. $199.00. ISBN 978-3-540-38447-2.

Tuckerman, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 17 KB

english, 2007

95

Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions

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

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 448 KB

english, 2007

96

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

Hayes, Robin L., Tuckerman, Mark E.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.42 MB

english, 2010

97

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

Zhang, Yanli, Tuckerman, Mark E.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 4.56 MB

english, 2011

98

Structure and Dynamics of OH - (aq)

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

Journal:

Accounts of Chemical Research

Year:

2006

Language:

english

File:

PDF, 209 KB

english, 2006

99

Unexpected Deacetylation Mechanism Suggested by a Density Functional Theory QM/MM Study of Histone-Deacetylase-Like Protein

Corminboeuf, Clémence, Hu, Po, Tuckerman, Mark E., Zhang, Yingkai

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

100

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations

Cuendet, Michel A., Tuckerman, Mark E.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.14 MB

english, 2014

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