Mark E. Tuckerman: search on Z-Library

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51

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

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

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 196 KB

english, 2004

52

Locating landmarks on high-dimensional free energy surfaces

Chen, Ming, Yu, Tang-Qing, Tuckerman, Mark E.

Journal:

Proceedings of the National Academy of Sciences

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

53

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

Cendagorta, Joseph R., Shen, Hengyuan, BaÄiÄ, Zlatko, Tuckerman, Mark E.

Journal:

Advanced Theory and Simulations

Year:

2020

File:

PDF, 1.18 MB

2020

54

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

55

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

56

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

57

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

58

An empirical valence bond model for proton transfer in water

Sagnella, Diane E., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 492 KB

english, 1998

59

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

Liu, Yi, Yarne, Dawn A., Tuckerman, Mark E.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

60

Erratum: Molecular dynamics algorithm for multiple time scales: Systems with disparate masses [J. Chem. Phys. 9 4 , 1465 (1991)]

Tuckerman, Mark E., Berne, Bruce J., Rossi, Angelo

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 259 KB

english, 1991

61

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

Luo, Xubo, Liu, Hongjun, Bae, Chulsung, Tuckerman, Mark E., Hickner, Michael, Paddison, Stephen J.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 1.94 MB

2020

62

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

Liu, Yi, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 499 KB

english, 2000

63

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

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

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

Kreis, Karsten, Kremer, Kurt, Potestio, Raffaello, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.31 MB

english, 2017

66

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

Zhonghua Ma, Mark E. Tuckerman

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 738 KB

english, 2011

67

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

68

and

Benoit, Magali, Ispas, Simona, Tuckerman, Mark E.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

69

Machine learning transforms how microstates are sampled

Tuckerman, Mark E.

Journal:

Year:

2019

Language:

english

File:

PDF, 693 KB

english, 2019

70

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

Pérez, Alejandro, Tuckerman, Mark E., Hjalmarson, Harold P., von Lilienfeld, O. Anatole

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 883 KB

english, 2010

71

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

72

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

Pérez, Alejandro, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

73

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

Bennion, Jonathan C., Vogt, Leslie, Tuckerman, Mark E., Matzger, Adam J.

Journal:

Crystal Growth & Design

Year:

2016

Language:

english

File:

PDF, 1.80 MB

english, 2016

74

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

Tuckerman, Mark E., Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 318 KB

english, 1999

75

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

76

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

77

Sampling saddle points on a free energy surface

Samanta, Amit, Chen, Ming, Yu, Tang-Qing, Tuckerman, Mark, E, Weinan

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.83 MB

english, 2014

78

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

Tuckerman, Mark E., Berne, Bruce J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 503 KB

english, 1991

79

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

Schneider, Elia, Vogt, Leslie, Tuckerman, Mark E.

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2016

Language:

english

File:

PDF, 931 KB

english, 2016

80

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

Jeon, Jong Yeob, Park, Sungmin, Han, Junyoung, Maurya, Sandip, Mohanty, Angela D., Tian, Ding, Saikia, Nayan, Hickner, Michael A., Ryu, Chang Y., Tuckerman, Mark E., Paddison, Stephen J., Kim, Yu Seun

Journal:

Year:

2019

File:

PDF, 1.72 MB

2019

81

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

Song, Hongxing, Vogt-Maranto, Leslie, Wiscons, Ren, Matzger, Adam J., Tuckerman, Mark E.

Journal:

The Journal of Physical Chemistry Letters

Year:

2020

File:

PDF, 3.29 MB

2020

82

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

Mark E. Tuckerman, D.A. Yarne, Shane O. Samuelson, Adam L. Hughes, Glenn J. Martyna

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 666 KB

english, 2000

83

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

84

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

Yu, Tang-Qing, Chen, Pei-Yang, Chen, Ming, Samanta, Amit, Vanden-Eijnden, Eric, Tuckerman, Mark

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.22 MB

english, 2014

85

Reaction Pathway of the [4 + 2] Diels−Alder Adduct Formation on Si(100)-2×1

Minary, Peter, Tuckerman, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 159 KB

english, 2004

86

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

Cendagorta, Joseph R., Powers, Anna, Hele, Timothy J. H., Marsalek, Ondrej, Bačić, Zlatko, Tuckerman, Mark E.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

87

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

Dawne A Yarne, Mark E Tuckerman, Michael L Klein

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 180 KB

english, 2000

88

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

89

From classical to quantum and back: A Hamiltonian scheme for adaptive multi-resolution classical/path integral simulations

Kreis, Karsten, Tuckerman, Mark Edward, Donadio, Davide, Kremer, Kurt, Potestio, Raffaello

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 2.14 MB

english, 2016

90

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

Silletta, Emilia V., Tuckerman, Mark E., Jerschow, Alexej

Journal:

Physical Review Letters

Year:

2018

Language:

english

File:

PDF, 287 KB

english, 2018

91

Finding Free Energy Landmarks of Chemical Reactions

Shiga, Motoyuki, Tuckerman, Mark Edward

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.21 MB

english, 2018

92

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

Long, Zhuoran, Atsango, Austin O., Napoli, Joseph A., Markland, Thomas E., Tuckerman, Mark E.

Journal:

The Journal of Physical Chemistry Letters

Year:

2020

File:

PDF, 6.83 MB

2020

93

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

Ramkumar V. Vadali, Yan Shi, Sameer Kumar, Laxmikant V. Kale, Mark E. Tuckerman, Glenn J. Martyna

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 516 KB

english, 2004

94

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

Cuendet, Michel A., Tuckerman, Mark E.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

95

Mapping the Backbone Dihedral Free-Energy Surfaces in Small Peptides in Solution Using Adiabatic Free-Energy Dynamics

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

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 313 KB

english, 2005

96

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

97

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

Miura, Shinichi, Tuckerman, Mark E., Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 438 KB

english, 1998

98

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

Ma, Zhonghua, Tuckerman, Mark

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 638 KB

english, 2010

99

Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water

Tuckerman, Mark, Laasonen, Kari, Sprik, Michiel, Parrinello, Michele

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.25 MB

english, 1995

100

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

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