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Results: 1-25 | 26-37 |
Results: 26-37/37
Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO -> H-2+CO: Direct classical trajectory calculations by MP2 and density functional theory
Authors: Li, XS Millam, JM Schlegel, HB
Citation: Xs. Li et al., Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO -> H-2+CO: Direct classical trajectory calculations by MP2 and density functional theory, J CHEM PHYS, 113(22), 2000, pp. 10062-10067
Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method
Authors: Daniels, AD Scuseria, GE Farkas, O Schlegel, HB
Citation: Ad. Daniels et al., Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method, INT J QUANT, 77(1), 2000, pp. 82-89
Unusually stable pyrazolate-bridged dialuminum complexes containing bridging methyl groups
Authors: Yu, ZK Wittbrodt, JM Heeg, MJ Schlegel, HB Winter, CH
Citation: Zk. Yu et al., Unusually stable pyrazolate-bridged dialuminum complexes containing bridging methyl groups, J AM CHEM S, 122(38), 2000, pp. 9338-9339
Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines
Authors: Sanchez-Galvez, A Hunt, P Robb, MA Olivucci, M Vreven, T Schlegel, HB
Citation: A. Sanchez-galvez et al., Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines, J AM CHEM S, 122(12), 2000, pp. 2911-2924
An ab initio quasi-classical direct dynamics investigation of the F+C2H4 -> C2H3F+H product energy distributions
Authors: Bolton, K Schlegel, HB Hase, WL Song, KY
Citation: K. Bolton et al., An ab initio quasi-classical direct dynamics investigation of the F+C2H4 -> C2H3F+H product energy distributions, PCCP PHYS C, 1(6), 1999, pp. 999-1011
Structures, energetics, and transition states of the silicon-phosphorus compounds Si2PHn (n=7, 5, 3, 1). An ab initio molecular orbital study
Authors: Wittbrodt, JM Schlegel, HB
Citation: Jm. Wittbrodt et Hb. Schlegel, Structures, energetics, and transition states of the silicon-phosphorus compounds Si2PHn (n=7, 5, 3, 1). An ab initio molecular orbital study, J PHYS CH A, 103(42), 1999, pp. 8547-8558
Ab initio classical trajectories on the Born-Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits
Authors: Millam, JM Bakken, V Chen, W Hase, WL Schlegel, HB
Citation: Jm. Millam et al., Ab initio classical trajectories on the Born-Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits, J CHEM PHYS, 111(9), 1999, pp. 3800-3805
Methods for optimizing large molecules. II. Quadratic search
Authors: Farkas, O Schlegel, HB
Citation: O. Farkas et Hb. Schlegel, Methods for optimizing large molecules. II. Quadratic search, J CHEM PHYS, 111(24), 1999, pp. 10806-10814
Ab initio classical trajectories on the Born-Oppenheimer surface: Updatingmethods for Hessian-based integrators
Authors: Bakken, V Millam, JM Schlegel, HB
Citation: V. Bakken et al., Ab initio classical trajectories on the Born-Oppenheimer surface: Updatingmethods for Hessian-based integrators, J CHEM PHYS, 111(19), 1999, pp. 8773-8777
Comparison study of the prediction of Raman intensities using electronic structure methods
Authors: Halls, MD Schlegel, HB
Citation: Md. Halls et Hb. Schlegel, Comparison study of the prediction of Raman intensities using electronic structure methods, J CHEM PHYS, 111(19), 1999, pp. 8819-8824
Ruthenium complexes bearing eta(5)-pyrazolato ligands
Authors: Perera, JR Heeg, MJ Schlegel, HB Winter, CH
Citation: Jr. Perera et al., Ruthenium complexes bearing eta(5)-pyrazolato ligands, J AM CHEM S, 121(18), 1999, pp. 4536-4537
Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
Authors: Halls, MD Schlegel, HB
Citation: Md. Halls et Hb. Schlegel, Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities, J CHEM PHYS, 109(24), 1998, pp. 10587-10593
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