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Results: 1-25 | 26-50 | 51-56
Results: 1-25/56
A multistate empirical valence bond approach to a polarizable and flexiblewater model
Authors: Lefohn, AE Ovchinnikov, M Voth, GA
Citation: Ae. Lefohn et al., A multistate empirical valence bond approach to a polarizable and flexiblewater model, J PHYS CH B, 105(28), 2001, pp. 6628-6637
A multi-state empirical valence bond model for weak acid dissociation in aqueous solution
Authors: Cuma, M Schmitt, UW Voth, GA
Citation: M. Cuma et al., A multi-state empirical valence bond model for weak acid dissociation in aqueous solution, J PHYS CH A, 105(12), 2001, pp. 2814-2823
Further developments in the local-orbital density-functional-theory tight-binding method - art. no. 195103
Authors: Lewis, JP Glaesemann, KR Voth, GA Fritsch, J Demkov, AA Ortega, J Sankey, OF
Citation: Jp. Lewis et al., Further developments in the local-orbital density-functional-theory tight-binding method - art. no. 195103, PHYS REV B, 6419(19), 2001, pp. 5103
A silicon strip detector system for high resolution particle tracking in turbulence
Authors: Voth, GA Porta, AL Crawford, AM Bodenschatz, E Ward, C Alexander, J
Citation: Ga. Voth et al., A silicon strip detector system for high resolution particle tracking in turbulence, REV SCI INS, 72(12), 2001, pp. 4348-4353
Fluid particle accelerations in fully developed turbulence
Authors: La Porta, A Voth, GA Crawford, AM Alexander, J Bodenschatz, E
Citation: A. La Porta et al., Fluid particle accelerations in fully developed turbulence, NATURE, 409(6823), 2001, pp. 1017-1019
Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions
Authors: Iyengar, SS Schlegel, HB Millam, JM Voth, GA Scuseria, GE Frisch, MJ
Citation: Ss. Iyengar et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions, J CHEM PHYS, 115(22), 2001, pp. 10291-10302
Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations
Authors: Geva, E Shi, Q Voth, GA
Citation: E. Geva et al., Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations, J CHEM PHYS, 115(20), 2001, pp. 9209-9222
Applications of higher order composite factorization schemes in imaginary time path integral simulations
Authors: Jang, SJ Jang, SM Voth, GA
Citation: Sj. Jang et al., Applications of higher order composite factorization schemes in imaginary time path integral simulations, J CHEM PHYS, 115(17), 2001, pp. 7832-7842
Ab initio molecular dynamics simulation of the Ag(111)-water interface
Authors: Izvekov, S Voth, GA
Citation: S. Izvekov et Ga. Voth, Ab initio molecular dynamics simulation of the Ag(111)-water interface, J CHEM PHYS, 115(15), 2001, pp. 7196-7206
Path integral formulation of centroid dynamics for systems obeying Bose-Einstein statistics
Authors: Blinov, NV Roy, PN Voth, GA
Citation: Nv. Blinov et al., Path integral formulation of centroid dynamics for systems obeying Bose-Einstein statistics, J CHEM PHYS, 115(10), 2001, pp. 4484-4495
Ab initio molecular dynamics simulation of the Cu(110)-water interface
Authors: Izvekov, S Mazzolo, A VanOpdorp, K Voth, GA
Citation: S. Izvekov et al., Ab initio molecular dynamics simulation of the Cu(110)-water interface, J CHEM PHYS, 114(7), 2001, pp. 3248-3257
A relationship between centroid dynamics and path integral quantum transition state theory (vol 112, pg 8747, 2000)
Authors: Jang, S Voth, GA
Citation: S. Jang et Ga. Voth, A relationship between centroid dynamics and path integral quantum transition state theory (vol 112, pg 8747, 2000), J CHEM PHYS, 114(4), 2001, pp. 1944-1944
Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals
Authors: Schlegel, HB Millam, JM Iyengar, SS Voth, GA Daniels, AD Scuseria, GE Frisch, MJ
Citation: Hb. Schlegel et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals, J CHEM PHYS, 114(22), 2001, pp. 9758-9763
Semiclassical molecular dynamics computation of spontaneous light emissionin the condensed phase: Resonance Raman spectra
Authors: Ovchinnikov, M Apkarian, VA Voth, GA
Citation: M. Ovchinnikov et al., Semiclassical molecular dynamics computation of spontaneous light emissionin the condensed phase: Resonance Raman spectra, J CHEM PHYS, 114(16), 2001, pp. 7130-7143
Interfacing continuum and molecular dynamics: An application to lipid bilayers
Authors: Ayton, G Bardenhagen, SG McMurtry, P Sulsky, D Voth, GA
Citation: G. Ayton et al., Interfacing continuum and molecular dynamics: An application to lipid bilayers, J CHEM PHYS, 114(15), 2001, pp. 6913-6924
Interfacing molecular dynamics with continuum dynamics in computer simulation: Toward an application to biological membranes
Authors: Ayton, GSD Bardenhagen, S McMurtry, P Sulsky, D Voth, GA
Citation: Gsd. Ayton et al., Interfacing molecular dynamics with continuum dynamics in computer simulation: Toward an application to biological membranes, IBM J RES, 45(3-4), 2001, pp. 417-426
The formation and dynamics of proton wires in channel environments
Authors: Brewer, ML Schmitt, UW Voth, GA
Citation: Ml. Brewer et al., The formation and dynamics of proton wires in channel environments, BIOPHYS J, 80(4), 2001, pp. 1691-1702
Simulating accidental fires and explosions
Authors: Henderson, TC McMurtry, PA Smith, PJ Voth, GA Wight, CA Pershing, DW
Citation: Tc. Henderson et al., Simulating accidental fires and explosions, COMPUT SC E, 2(2), 2000, pp. 64-76
Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX
Authors: Lewis, JP Sewell, TD Evans, RB Voth, GA
Citation: Jp. Lewis et al., Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX, J PHYS CH B, 104(5), 2000, pp. 1009-1013
Ab initio calculations of reactive pathways for alpha-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (alpha-HMX)
Authors: Lewis, JP Glaesemann, KR VanOpdorp, K Voth, GA
Citation: Jp. Lewis et al., Ab initio calculations of reactive pathways for alpha-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (alpha-HMX), J PHYS CH A, 104(48), 2000, pp. 11384-11389
Reorganization parameters of electronic transitions in electronically delocalized systems. 1. Charge transfer reactions
Authors: Matyushov, DV Voth, GA
Citation: Dv. Matyushov et Ga. Voth, Reorganization parameters of electronic transitions in electronically delocalized systems. 1. Charge transfer reactions, J PHYS CH A, 104(27), 2000, pp. 6470-6484
Reorganization parameters of electronic transitions in electronically delocalized systems. 2. Optical spectra
Authors: Matyushov, DV Voth, GA
Citation: Dv. Matyushov et Ga. Voth, Reorganization parameters of electronic transitions in electronically delocalized systems. 2. Optical spectra, J PHYS CH A, 104(27), 2000, pp. 6485-6494
Using cavitation to measure statistics of low-pressure events in large-Reynolds-number turbulence
Authors: La Porta, A Voth, GA Moisy, F Bodenschatz, E
Citation: A. La Porta et al., Using cavitation to measure statistics of low-pressure events in large-Reynolds-number turbulence, PHYS FLUIDS, 12(6), 2000, pp. 1485-1496
A multi-state empirical valence bond model for acid-base chemistry in aqueous solution
Authors: Cuma, M Schmitt, UW Voth, GA
Citation: M. Cuma et al., A multi-state empirical valence bond model for acid-base chemistry in aqueous solution, CHEM PHYS, 258(2-3), 2000, pp. 187-199
Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer
Authors: Pavese, M Jang, S Voth, GA
Citation: M. Pavese et al., Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer, PARALLEL C, 26(7-8), 2000, pp. 1025-1041
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