Mark Tuckerman | New York University (original) (raw)

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Papers by Mark Tuckerman

Research paper thumbnail of Explicit reversible integrators for extended systems dynamics

Molecular Physics, Jan 1, 1996

Research paper thumbnail of The nature of the hydrated excess proton in water

Research paper thumbnail of On the quantum nature of the shared proton in hydrogen bonds

Science, Jan 1, 1997

The relative influence of thermal and quantum fluctuations on the proton transfer properties of t... more The relative influence of thermal and quantum fluctuations on the proton transfer properties of the charged water complexes H5O2+ and H3O2- was investigated with the use of ab initio techniques. These small systems can be considered as prototypical representatives of strong and intermediate-strength hydrogen bonds. The shared proton in the strongly hydrogen bonded H5O2+ behaved in an essentially classical manner, whereas in the H3O2- low-barrier hydrogen bond, quantum zero-point motion played a crucial role even at room temperature. This behavior can be traced back to a small difference in the oxygen-oxygen separation and hence to the strength of the hydrogen bond.

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

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

The Journal of …, Jan 1, 1995

Charge defects in water created by excess or missing protons appear in the form of solvated hydro... more Charge defects in water created by excess or missing protons appear in the form of solvated hydronium HO and hydroxyl OH ions. Using the method of ab initio molecular dynamics, we have investigated the structure and proton transfer dynamics of the solvation complexes, which ...

Research paper thumbnail of Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

The Journal of chemical …, Jan 1, 1993

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

The Journal of chemical physics, Jan 1, 1999

Research paper thumbnail of Understanding modern molecular dynamics: techniques and applications

The Journal of Physical Chemistry …, Jan 1, 2000

Research paper thumbnail of Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

The Journal of chemical …, Jan 1, 1996

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics. [The Journa... more Efficient and general algorithms for path integral Car–Parrinello molecular dynamics. [The Journal of Chemical Physics 104, 5579 (1996)]. Mark E. Tuckerman, Dominik Marx, Michael L. Klein, Michele Parrinello. Abstract. In path ...

Research paper thumbnail of Non-Hamiltonian Molecular Dynamics: Generalizing Hamiltonian Phase Space Principles to Non-Hamiltonian Systems

The Journal of Chemical …, Jan 1, 2001

Research paper thumbnail of Explicit reversible integrators for extended systems dynamics

Molecular Physics, Jan 1, 1996

Research paper thumbnail of The nature of the hydrated excess proton in water

Research paper thumbnail of On the quantum nature of the shared proton in hydrogen bonds

Science, Jan 1, 1997

The relative influence of thermal and quantum fluctuations on the proton transfer properties of t... more The relative influence of thermal and quantum fluctuations on the proton transfer properties of the charged water complexes H5O2+ and H3O2- was investigated with the use of ab initio techniques. These small systems can be considered as prototypical representatives of strong and intermediate-strength hydrogen bonds. The shared proton in the strongly hydrogen bonded H5O2+ behaved in an essentially classical manner, whereas in the H3O2- low-barrier hydrogen bond, quantum zero-point motion played a crucial role even at room temperature. This behavior can be traced back to a small difference in the oxygen-oxygen separation and hence to the strength of the hydrogen bond.

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

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

The Journal of …, Jan 1, 1995

Charge defects in water created by excess or missing protons appear in the form of solvated hydro... more Charge defects in water created by excess or missing protons appear in the form of solvated hydronium HO and hydroxyl OH ions. Using the method of ab initio molecular dynamics, we have investigated the structure and proton transfer dynamics of the solvation complexes, which ...

Research paper thumbnail of Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

The Journal of chemical …, Jan 1, 1993

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

The Journal of chemical physics, Jan 1, 1999

Research paper thumbnail of Understanding modern molecular dynamics: techniques and applications

The Journal of Physical Chemistry …, Jan 1, 2000

Research paper thumbnail of Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

The Journal of chemical …, Jan 1, 1996

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics. [The Journa... more Efficient and general algorithms for path integral Car–Parrinello molecular dynamics. [The Journal of Chemical Physics 104, 5579 (1996)]. Mark E. Tuckerman, Dominik Marx, Michael L. Klein, Michele Parrinello. Abstract. In path ...

Research paper thumbnail of Non-Hamiltonian Molecular Dynamics: Generalizing Hamiltonian Phase Space Principles to Non-Hamiltonian Systems

The Journal of Chemical …, Jan 1, 2001

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