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Results: 1-22 |
Results: 22
Understanding modern molecular dynamics: Techniques and applications (vol 105B, pg 159, 2000)
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Understanding modern molecular dynamics: Techniques and applications (vol 105B, pg 159, 2000), J PHYS CH B, 105(31), 2001, pp. 7598-7598
Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water
Authors: Liu, Y Tuckerman, ME
Citation: Y. Liu et Me. Tuckerman, Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water, J PHYS CH B, 105(28), 2001, pp. 6598-6610
Constrained isothermal-isobaric molecular dynamics with full atomic virial
Authors: Ciccotti, G Martyna, GJ Melchionna, S Tuckerman, ME
Citation: G. Ciccotti et al., Constrained isothermal-isobaric molecular dynamics with full atomic virial, J PHYS CH B, 105(28), 2001, pp. 6710-6715
Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds
Authors: Tuckerman, ME Marx, D
Citation: Me. Tuckerman et D. Marx, Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds, PHYS REV L, 86(21), 2001, pp. 4946-4949
A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions
Authors: Yarne, DA Tuckerman, ME Martyna, GJ
Citation: Da. Yarne et al., A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions, J CHEM PHYS, 115(8), 2001, pp. 3531-3539
Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems
Authors: Tuckerman, ME Liu, Y Ciccotti, G Martyna, GJ
Citation: Me. Tuckerman et al., Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems, J CHEM PHYS, 115(4), 2001, pp. 1678-1702
Understanding modern molecular dynamics: Techniques and applications
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Understanding modern molecular dynamics: Techniques and applications, J PHYS CH B, 104(2), 2000, pp. 159-178
Nonequilibrium molecular dynamics
Authors: Mundy, CJ Balasubramanian, S Bagchi, K Tuckerman, ME Martyna, GJ Klein, ML
Citation: Cj. Mundy et al., Nonequilibrium molecular dynamics, REV COMP CH, 14, 2000, pp. 291-397
Solvated excess protons in water: quantum effects on the hydration structure
Authors: Marx, D Tuckerman, ME Parrinello, M
Citation: D. Marx et al., Solvated excess protons in water: quantum effects on the hydration structure, J PHYS-COND, 12(8A), 2000, pp. A153-A159
Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations
Authors: Yarne, DA Tuckerman, ME Klein, ML
Citation: Da. Yarne et al., Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations, CHEM PHYS, 258(2-3), 2000, pp. 163-169
Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
Authors: Liu, Y Tuckerman, ME
Citation: Y. Liu et Me. Tuckerman, Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble, J CHEM PHYS, 112(4), 2000, pp. 1685-1700
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memorycomputers
Authors: Tuckerman, ME Yarne, DA Samuelson, SO Hughes, AL Martyna, GJ
Citation: Me. Tuckerman et al., Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memorycomputers, COMP PHYS C, 128(1-2), 2000, pp. 333-376
Ab initio molecular dynamics study of crystalline nitric acid trihydrate
Authors: Sullivan, DM Bagchi, K Tuckerman, ME Klein, ML
Citation: Dm. Sullivan et al., Ab initio molecular dynamics study of crystalline nitric acid trihydrate, J PHYS CH A, 103(43), 1999, pp. 8678-8683
On the classical statistical mechanics of non-Hamiltonian systems
Authors: Tuckerman, ME Mundy, CJ Martyna, GJ
Citation: Me. Tuckerman et al., On the classical statistical mechanics of non-Hamiltonian systems, EUROPH LETT, 45(2), 1999, pp. 149-155
The nature of the hydrated excess proton in water
Authors: Marx, D Tuckerman, ME Hutter, J Parrinello, M
Citation: D. Marx et al., The nature of the hydrated excess proton in water, NATURE, 397(6720), 1999, pp. 601-604
"Comment on 'Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics' " (vol 110, pg 3623, 1999)
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, "Comment on 'Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics' " (vol 110, pg 3623, 1999), J CHEM PHYS, 111(7), 1999, pp. 3313-3313
Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics
Authors: Diraison, M Martyna, GJ Tuckerman, ME
Citation: M. Diraison et al., Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics, J CHEM PHYS, 111(3), 1999, pp. 1096-1103
Molecular dynamics algorithms for path integrals at constant pressure
Authors: Martyna, GJ Hughes, A Tuckerman, ME
Citation: Gj. Martyna et al., Molecular dynamics algorithms for path integrals at constant pressure, J CHEM PHYS, 110(7), 1999, pp. 3275-3290
Comment on "Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics" [J. Chem. Phys. 107, 9514, 1997]
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Comment on "Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics" [J. Chem. Phys. 107, 9514, 1997], J CHEM PHYS, 110(7), 1999, pp. 3623-3625
A reciprocal space based method for treating long range interactions in abinitio and force-field-based calculations in clusters
Authors: Martyna, GJ Tuckerman, ME
Citation: Gj. Martyna et Me. Tuckerman, A reciprocal space based method for treating long range interactions in abinitio and force-field-based calculations in clusters, J CHEM PHYS, 110(6), 1999, pp. 2810-2821
Quantum dynamics via adiabatic ab initio centroid molecular dynamics
Authors: Marx, D Tuckerman, ME Martyna, GJ
Citation: D. Marx et al., Quantum dynamics via adiabatic ab initio centroid molecular dynamics, COMP PHYS C, 118(2-3), 1999, pp. 166-184
Quantum nuclear ab initio molecular dynamics study of water wires
Authors: Mei, HS Tuckerman, ME Sagnella, DE Klein, ML
Citation: Hs. Mei et al., Quantum nuclear ab initio molecular dynamics study of water wires, J PHYS CH B, 102(50), 1998, pp. 10446-10458
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