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Results: 1-21 |
Results: 21
Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models
Authors: Morales, J Martinez, TJ
Citation: J. Morales et Tj. Martinez, Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models, J PHYS CH A, 105(12), 2001, pp. 2842-2850
Photochemistry from first principles - advances and future prospects
Authors: Quenneville, J Ben-Nun, M Martinez, TJ
Citation: J. Quenneville et al., Photochemistry from first principles - advances and future prospects, J PHOTOCH A, 144(2-3), 2001, pp. 229-235
Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
Authors: Hack, MD Wensmann, AM Truhlar, DG Ben-Nun, M Martinez, TJ
Citation: Md. Hack et al., Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics, J CHEM PHYS, 115(3), 2001, pp. 1172-1186
Ab initio multiple spawning: Photochemistry from first principles quantum molecular dynamics
Authors: Ben-Nun, M Quenneville, J Martinez, TJ
Citation: M. Ben-nun et al., Ab initio multiple spawning: Photochemistry from first principles quantum molecular dynamics, J PHYS CH A, 104(22), 2000, pp. 5161-5175
Ab initio study of coupled electron transfer/proton transfer in cytochromec oxidase
Authors: Moore, DB Martinez, TJ
Citation: Db. Moore et Tj. Martinez, Ab initio study of coupled electron transfer/proton transfer in cytochromec oxidase, J PHYS CH A, 104(11), 2000, pp. 2367-2374
Ab initio studies of coupled electron transfer/proton transfer in cytochrome c oxidase (vol 104A, pg 2371, 2000)
Authors: Moore, DB Martinez, TJ
Citation: Db. Moore et Tj. Martinez, Ab initio studies of coupled electron transfer/proton transfer in cytochrome c oxidase (vol 104A, pg 2371, 2000), J PHYS CH A, 104(11), 2000, pp. 2525-2525
Photodynamics of ethylene: ab initio studies of conical intersections
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Photodynamics of ethylene: ab initio studies of conical intersections, CHEM PHYS, 259(2-3), 2000, pp. 237-248
Characterization of a conical intersection between the ground and first excited state for a retinal analog
Authors: Molnar, F Ben-Nun, M Martinez, TJ Schulten, K
Citation: F. Molnar et al., Characterization of a conical intersection between the ground and first excited state for a retinal analog, J MOL ST-TH, 506, 2000, pp. 169-178
A multiple spawning approach to tunneling dynamics
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, A multiple spawning approach to tunneling dynamics, J CHEM PHYS, 112(14), 2000, pp. 6113-6121
Direct observation of disrotatory ring-opening in photoexcited cyclobuteneusing ab initio molecular dynamics
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Direct observation of disrotatory ring-opening in photoexcited cyclobuteneusing ab initio molecular dynamics, J AM CHEM S, 122(26), 2000, pp. 6299-6300
Electronic absorption and resonance Raman spectroscopy from ab initio quantum molecular dynamics
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Electronic absorption and resonance Raman spectroscopy from ab initio quantum molecular dynamics, J PHYS CH A, 103(49), 1999, pp. 10517-10527
Semiclassical tunneling rates from ab initio molecular dynamics
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Semiclassical tunneling rates from ab initio molecular dynamics, J PHYS CH A, 103(31), 1999, pp. 6055-6059
Electronic energy funnels in cis-trans photoisomerization of retinal protonated Schiff base
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Electronic energy funnels in cis-trans photoisomerization of retinal protonated Schiff base, J PHYS CH A, 102(47), 1999, pp. 9607-9617
Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics, J CHEM PHYS, 110(9), 1999, pp. 4134-4140
Ab initio interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions
Authors: Thompson, K Martinez, TJ
Citation: K. Thompson et Tj. Martinez, Ab initio interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions, J CHEM PHYS, 110(3), 1999, pp. 1376-1382
The solvation of chloride by methanol - surface versus interior cluster ion states
Authors: Cabarcos, OM Weinheimer, CJ Martinez, TJ Lisy, JM
Citation: Om. Cabarcos et al., The solvation of chloride by methanol - surface versus interior cluster ion states, J CHEM PHYS, 110(19), 1999, pp. 9516-9526
General Discussion
Authors: Truhlar, DG Miller, WH Kuppermann, A Dellago, C Bowman, JM Basilevsky, MV Schulten, KJ Allen, WD Child, MS",Botschwina,"Chan, GKL Lendvay, G Morokuma, K Olivucci, M Martinez, TJ
Citation: Dg. Truhlar et al., General Discussion, FARADAY DIS, (110), 1998, pp. 91-104
General discussion
Authors: Child, MS Darling, GR Kroes, GJ Truhlar, DG Light, JC McCormack, DA Tozer, DJ Clary, DC Bird, DM Zhang, JZH Holloway, S Taylor, PR Persson, M Jackson, BE Anderson, JB Bowman, JM Thompson, DL Hynes, JT Basilevsky, MV Chandler, D Sprik, M Morokuma, K Bolhuis, PG Al-Halabi, AS Hammer, B Davidson, ER Tully, JC Martinez, TJ Hillier, IH Meier, RJ Schulten, KJ Kuppermann, A
Citation: Ms. Child et al., General discussion, FARADAY DIS, (110), 1998, pp. 347-378
Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin
Authors: Ben-Nun, M Molnar, F Lu, H Phillips, JC Martinez, TJ Schulten, K
Citation: M. Ben-nun et al., Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin, FARADAY DIS, (110), 1998, pp. 447-462
General discussion
Authors: Truhlar, DG Jorgensen, WL Nguyen, MT Anderson, JB Chandler, D Hammes-Schiffer, S Bolhuis, PG Hillier, IH Dellago, C Connor, JNL Basilevsky, MV Tully, JC Bowman, JM Goldfield, EM Katz, G Martinez, TJ Jakubetz, W Schranz, HW Schulten, KJ Sprik, M Schatz, GC Hynes, JT Williams, IH Taylor, PR Verma, CS Lagana, A Morokuma, K Trindle, C Schaefer, HF Burton, NA Blancafort, L
Citation: Dg. Truhlar et al., General discussion, FARADAY DIS, (110), 1998, pp. 477-520
Ab initio molecular dynamics study of cis-trans photoisomerization in ethylene
Authors: Ben-Nun, M Martinez, TJ
Citation: M. Ben-nun et Tj. Martinez, Ab initio molecular dynamics study of cis-trans photoisomerization in ethylene, CHEM P LETT, 298(1-3), 1998, pp. 57-65
Risultati: 1-21 |