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101

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

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

Journal:

Faraday Discussions

Year:

1997

Language:

english

File:

PDF, 452 KB

english, 1997

102

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

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

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 459 KB

english, 2003

103

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

104

Long range interactions on wires: A reciprocal space based formalism

Mináry, Peter, Morrone, Joseph A., Yarne, Dawn A., Tuckerman, Mark E., Martyna, Glenn J.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 486 KB

english, 2004

105

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

106

Multiple time scale simulation of a flexible model of CO2

Tuckerman, Mark E., Langel, Walter

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 498 KB

english, 1994

107

Tuckerman et al. Reply:

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

Journal:

Physical Review Letters

Year:

1998

Language:

english

File:

PDF, 146 KB

english, 1998

108

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

109

Using Novel Variable Transformations to Enhance Conformational Sampling in Molecular Dynamics

Zhu, Zhongwei, Tuckerman, Mark E., Samuelson, Shane O., Martyna, Glenn J.

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

110

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

111

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

Yu, Tang-Qing, Tuckerman, Mark E.

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 615 KB

english, 2011

112

Ab initio molecular dynamics study of proton mobility in liquid methanol

Morrone, Joseph A., Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 466 KB

english, 2002

113

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

114

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

115

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

116

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

117

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

Berkelbach, Timothy C., Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 601 KB

english, 2009

118

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

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

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 491 KB

english, 2003

119

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

120

and

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

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

121

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

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

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 656 KB

english, 1991

122

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

123

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

124

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

Hutter, Jürg, Tuckerman, Mark, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 620 KB

english, 1995

125

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

126

Comparison of rate theories for generalized Langevin dynamics

Tucker, Susan C., Tuckerman, Mark E., Berne, Bruce J., Pollak, Eli

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.68 MB

english, 1991

127

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

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

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.06 MB

english, 2010

128

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

129

Heavy-Atom Skeleton Quantization and Proton Tunneling in “Intermediate-Barrier” Hydrogen Bonds

Tuckerman, Mark E., Marx, Dominik

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 216 KB

english, 2001

130

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

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 828 KB

english, 2008

131

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

132

Proton Transfer in Perfluorosulfonic Acid Functionalized Carbon Nanotubes

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

Journal:

MRS Proceedings

Year:

2010

Language:

english

File:

PDF, 159 KB

english, 2010

133

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

134

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

135

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

136

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

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

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 418 KB

english, 1998

137

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

Powers, Anna, Marsalek, Ondrej, Xu, Minzhong, Ulivi, Lorenzo, Colognesi, Daniele, Tuckerman, Mark E., Bačić, Zlatko

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 2.55 MB

english, 2016

138

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

139

Ab Initio Molecular Dynamics Simulations of Molecular Crystals

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

Journal:

MRS Proceedings

Year:

1995

Language:

english

File:

PDF, 709 KB

english, 1995

140

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

141

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

142

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

143

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

144

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

145

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

Dupuis, Romain, Benoit, Magali, Tuckerman, Mark E., Méheut, Merlin

Journal:

Accounts of Chemical Research

Year:

2017

Language:

english

File:

PDF, 2.23 MB

english, 2017

146

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

147

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

148

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

149

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

150

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

Cendagorta, Joseph R., Bačić, Zlatko, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 802 KB

english, 2018

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