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Results: 1-25 | 26-50 | 51-52
Results: 1-25/52
THE MECHANISM FOR HYDROGEN ABSTRACTION BY N,PI-ASTERISK EXCITED SINGLET-STATES - EVIDENCE FOR THERMAL-ACTIVATION AND DEACTIVATION THROUGH ACONICAL INTERSECTION
Authors: NAU WM GREINER G WALL J RAU H OLIVUCCI M ROBB MA
Citation: Wm. Nau et al., THE MECHANISM FOR HYDROGEN ABSTRACTION BY N,PI-ASTERISK EXCITED SINGLET-STATES - EVIDENCE FOR THERMAL-ACTIVATION AND DEACTIVATION THROUGH ACONICAL INTERSECTION, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 37(1-2), 1998, pp. 98-101
ON THE VALIDITY OF THE MCCONNELL-I MODEL OF FERROMAGNETIC INTERACTIONS - THE [2.2]PARACYCLOPHANE EXAMPLE
Authors: DEUMAL M NOVOA JJ BEARPARK MJ CELANI P OLIVUCCI M ROBB MA
Citation: M. Deumal et al., ON THE VALIDITY OF THE MCCONNELL-I MODEL OF FERROMAGNETIC INTERACTIONS - THE [2.2]PARACYCLOPHANE EXAMPLE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(43), 1998, pp. 8404-8412
MINIMUM ENERGY PATHS IN THE EXCITED AND GROUND-STATES OF SHORT PROTONATED SCHIFF-BASES AND OF THE ANALOGOUS POLYENES
Authors: GARAVELLI M BERNARDI F CELANI P ROBB MA OLIVUCCI M
Citation: M. Garavelli et al., MINIMUM ENERGY PATHS IN THE EXCITED AND GROUND-STATES OF SHORT PROTONATED SCHIFF-BASES AND OF THE ANALOGOUS POLYENES, Journal of photochemistry and photobiology. A, Chemistry, 114(2), 1998, pp. 109-116
PRODUCT DISTRIBUTIONS FROM MOLECULAR MECHANICS-VALENCE BOND DYNAMICS - MODELING PHOTOCHEMICAL [4+4]CYCLOADDITION
Authors: DEUMAL M BEARPARK MJ SMITH BR OLIVUCCI M BERNARDI F ROBB MA
Citation: M. Deumal et al., PRODUCT DISTRIBUTIONS FROM MOLECULAR MECHANICS-VALENCE BOND DYNAMICS - MODELING PHOTOCHEMICAL [4+4]CYCLOADDITION, Journal of organic chemistry, 63(14), 1998, pp. 4594-4600
MIXED-STATE ON THE FLY NONADIABATIC DYNAMICS - THE ROLE OF THE CONICAL INTERSECTION TOPOLOGY
Authors: KLEIN S BEARPARK MJ SMITH BR ROBB MA OLIVUCCI M BERNARDI F
Citation: S. Klein et al., MIXED-STATE ON THE FLY NONADIABATIC DYNAMICS - THE ROLE OF THE CONICAL INTERSECTION TOPOLOGY, Chemical physics letters, 292(3), 1998, pp. 259-266
DISCRIMINATION BETWEEN HYDROGEN-ATOM AND PROTON ABSTRACTION IN THE QUENCHING OF N,PI-ASTERISK SINGLET-EXCITED STATES BY PROTIC SOLVENTS
Authors: NAU WM GREINER G RAU H OLIVUCCI M ROBB MA
Citation: Wm. Nau et al., DISCRIMINATION BETWEEN HYDROGEN-ATOM AND PROTON ABSTRACTION IN THE QUENCHING OF N,PI-ASTERISK SINGLET-EXCITED STATES BY PROTIC SOLVENTS, Berichte der Bunsengesellschaft fur Physikalische Chemie, 102(3), 1998, pp. 486-492
DIMERIZATION OF SILAETHYLENE - COMPUTATIONAL EVIDENCE FOR A NOVEL MECHANISM FOR THE FORMATION OF 1,3-DISILACYCLOBUTANE VIA A 1,2 APPROACH
Authors: VENTURINI A BERNARDI F OLIVUCCI M ROBB MA ROSSI I
Citation: A. Venturini et al., DIMERIZATION OF SILAETHYLENE - COMPUTATIONAL EVIDENCE FOR A NOVEL MECHANISM FOR THE FORMATION OF 1,3-DISILACYCLOBUTANE VIA A 1,2 APPROACH, Journal of the American Chemical Society, 120(8), 1998, pp. 1912-1913
PHOTOISOMERIZATION PATH FOR A REALISTIC RETINAL CHROMOPHORE MODEL - THE NONATETRAENIMINIUM CATION
Authors: GARAVELLI M VREVEN T CELANI P BERNARDI F ROBB MA OLIVUCCI M
Citation: M. Garavelli et al., PHOTOISOMERIZATION PATH FOR A REALISTIC RETINAL CHROMOPHORE MODEL - THE NONATETRAENIMINIUM CATION, Journal of the American Chemical Society, 120(6), 1998, pp. 1285-1288
DFT STUDY OF THE REACTIONS BETWEEN SINGLET-OXYGEN AND A CAROTENOID MODEL
Authors: GARAVELLI M BERNARDI F OLIVUCCI M ROBB MA
Citation: M. Garavelli et al., DFT STUDY OF THE REACTIONS BETWEEN SINGLET-OXYGEN AND A CAROTENOID MODEL, Journal of the American Chemical Society, 120(39), 1998, pp. 10210-10222
AN MC-SCF MP2 STUDY OF THE PHOTOCHEMISTRY OF 2,3-DIAZABICYCLO [2.2.1]HEPT-2-ENE - PRODUCTION AND FATE OF DIAZENYL AND HYDRAZONYL BIRADICALS/
Authors: YAMAMOTO N OLIVUCCI M CELANI P BERNARDI F ROBB MA
Citation: N. Yamamoto et al., AN MC-SCF MP2 STUDY OF THE PHOTOCHEMISTRY OF 2,3-DIAZABICYCLO [2.2.1]HEPT-2-ENE - PRODUCTION AND FATE OF DIAZENYL AND HYDRAZONYL BIRADICALS/, Journal of the American Chemical Society, 120(10), 1998, pp. 2391-2407
BENCHMARKING THE MOLECULAR MECHANICS VALENCE-BOND METHOD - PHOTOPHYSICS OF STYRENE AND INDENE
Authors: BEARPARK MJ BERNARDI F OLIVUCCI M ROBB MA
Citation: Mj. Bearpark et al., BENCHMARKING THE MOLECULAR MECHANICS VALENCE-BOND METHOD - PHOTOPHYSICS OF STYRENE AND INDENE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(45), 1997, pp. 8395-8401
COOPERATING RINGS IN CIS-STILBENE LEAD TO AN S-0 S-1 CONICAL INTERSECTION/
Authors: BEARPARK MJ BERNARDI F CLIFFORD S OLIVUCCI M ROBB MA VREVEN T
Citation: Mj. Bearpark et al., COOPERATING RINGS IN CIS-STILBENE LEAD TO AN S-0 S-1 CONICAL INTERSECTION/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(21), 1997, pp. 3841-3847
RELAXATION PATHS FROM A CONICAL INTERSECTION - THE MECHANISM OF PRODUCT FORMATION IN THE CYCLOHEXADIENE HEXATRIENE PHOTOCHEMICAL INTERCONVERSION/
Authors: GARAVELLI M CELANI P FATO M BEARPARK MJ SMITH BR OLIVUCCI M ROBB MA
Citation: M. Garavelli et al., RELAXATION PATHS FROM A CONICAL INTERSECTION - THE MECHANISM OF PRODUCT FORMATION IN THE CYCLOHEXADIENE HEXATRIENE PHOTOCHEMICAL INTERCONVERSION/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(11), 1997, pp. 2023-2032
THE ROLE OF CONICAL INTERSECTIONS AND EXCITED-STATE REACTION PATHS INPHOTOCHEMICAL PERICYCLIC-REACTIONS
Authors: BERNARDI F OLIVUCCI M ROBB MA
Citation: F. Bernardi et al., THE ROLE OF CONICAL INTERSECTIONS AND EXCITED-STATE REACTION PATHS INPHOTOCHEMICAL PERICYCLIC-REACTIONS, Journal of photochemistry and photobiology. A, Chemistry, 105(2-3), 1997, pp. 365-371
TRANS-]CIS ISOMERIZATION IN LONG LINEAR POLYENES AS BETA-CAROTENE MODELS - A COMPARATIVE CAS-PT2 AND DPT STUDY
Authors: BERNARDI F GARAVELLI M OLIVUCCI M ROBB MA
Citation: F. Bernardi et al., TRANS-]CIS ISOMERIZATION IN LONG LINEAR POLYENES AS BETA-CAROTENE MODELS - A COMPARATIVE CAS-PT2 AND DPT STUDY, Molecular physics, 92(3), 1997, pp. 359-364
MCSCF MP2 STUDY OF THE CHELETROPIC ADDITION OF SINGLET AND TRIPLET CF2 AND C(OH)(2) TO THE ETHENE DOUBLE-BOND/
Authors: BERNARDI F BOTTONI A CANEPA C OLIVUCCI M ROBB MA TONACHINI G
Citation: F. Bernardi et al., MCSCF MP2 STUDY OF THE CHELETROPIC ADDITION OF SINGLET AND TRIPLET CF2 AND C(OH)(2) TO THE ETHENE DOUBLE-BOND/, Journal of organic chemistry, 62(7), 1997, pp. 2018-2025
A MODEL STUDY OF THE MECHANISM OF THE TYPE-B (DI-PI-METHANE) AND LUMIKETONE REARRANGEMENT IN ROTATIONALLY CONSTRAINED ALPHA,BETA-ENONES
Authors: REGUERO M BERNARDI F OLIVUCCI M ROBB MA
Citation: M. Reguero et al., A MODEL STUDY OF THE MECHANISM OF THE TYPE-B (DI-PI-METHANE) AND LUMIKETONE REARRANGEMENT IN ROTATIONALLY CONSTRAINED ALPHA,BETA-ENONES, Journal of organic chemistry, 62(20), 1997, pp. 6897-6902
AB-INITIO PHOTOISOMERIZATION DYNAMICS OF A SIMPLE RETINAL CHROMOPHOREMODEL
Authors: VREVEN T BERNARDI F GARAVELLI M OLIVUCCI M ROBB MA SCHLEGEL HB
Citation: T. Vreven et al., AB-INITIO PHOTOISOMERIZATION DYNAMICS OF A SIMPLE RETINAL CHROMOPHOREMODEL, Journal of the American Chemical Society, 119(51), 1997, pp. 12687-12688
FORCE-FIELDS FOR ULTRAFAST PHOTOCHEMISTRY - THE S-2 (1B(U))-]S-1(2A(G))-]S-0 (1A(G)) REACTION-PATH FOR ALL-TRANS-HEXA-1,3,5-TRIENE
Authors: GARAVELLI M CELANI P BERNARDI F ROBB MA OLIVUCCI M
Citation: M. Garavelli et al., FORCE-FIELDS FOR ULTRAFAST PHOTOCHEMISTRY - THE S-2 (1B(U))-]S-1(2A(G))-]S-0 (1A(G)) REACTION-PATH FOR ALL-TRANS-HEXA-1,3,5-TRIENE, Journal of the American Chemical Society, 119(47), 1997, pp. 11487-11494
CONICAL INTERSECTION MECHANISM FOR PHOTOCHEMICAL RING-OPENING IN BENZOSPIROPYRAN COMPOUNDS
Authors: CELANI P BERNARDI F OLIVUCCI M ROBB MA
Citation: P. Celani et al., CONICAL INTERSECTION MECHANISM FOR PHOTOCHEMICAL RING-OPENING IN BENZOSPIROPYRAN COMPOUNDS, Journal of the American Chemical Society, 119(44), 1997, pp. 10815-10820
MODELING PHOTOCHEMICAL [4- CONICAL INTERSECTIONS LOCATED WITH CASSCF FOR BUTADIENE PLUS BUTADIENE(4]CYCLOADDITIONS )
Authors: BEARPARK MJ DEUMAL M ROBB MA VREVEN T YAMAMOTO N OLIVUCCI M BERNARDI F
Citation: Mj. Bearpark et al., MODELING PHOTOCHEMICAL [4- CONICAL INTERSECTIONS LOCATED WITH CASSCF FOR BUTADIENE PLUS BUTADIENE(4]CYCLOADDITIONS ), Journal of the American Chemical Society, 119(4), 1997, pp. 709-718
THE C5H6NH2- AN AB-INITIO MINIMAL MODEL FOR RETINAL PHOTOISOMERIZATION( PROTONATED SHIFF BASE )
Authors: GARAVELLI M CELANI P BERNARDI F ROBB MA OLIVUCCI M
Citation: M. Garavelli et al., THE C5H6NH2- AN AB-INITIO MINIMAL MODEL FOR RETINAL PHOTOISOMERIZATION( PROTONATED SHIFF BASE ), Journal of the American Chemical Society, 119(29), 1997, pp. 6891-6901
POTENTIAL-ENERGY SURFACE CROSSINGS IN ORGANIC-PHOTOCHEMISTRY
Authors: BERNARDI F OLIVUCCI M ROBB MA
Citation: F. Bernardi et al., POTENTIAL-ENERGY SURFACE CROSSINGS IN ORGANIC-PHOTOCHEMISTRY, Chemical Society reviews, 25(5), 1996, pp. 321
[18]ANNULENE - A BENZENE-LIKE S-0 S-1 CONICAL INTERSECTION LOCATED WITH CASSCF+GVB/
Authors: BEARPARK MJ BERNARDI F CLIFFORD S OLIVUCCI M ROBB MA VREVEN T
Citation: Mj. Bearpark et al., [18]ANNULENE - A BENZENE-LIKE S-0 S-1 CONICAL INTERSECTION LOCATED WITH CASSCF+GVB/, Molecular physics, 89(1), 1996, pp. 37-46
DO PHOTOCHEMICAL RING-OPENINGS OCCUR IN THE SPECTROSCOPIC STATE - B-1(2) PATHWAYS FOR THE CYCLOHEXADIENE HEXATRIENE PHOTOCHEMICAL INTERCONVERSION/
Authors: CELANI P BERNARDI F ROBB MA OLIVUCCI M
Citation: P. Celani et al., DO PHOTOCHEMICAL RING-OPENINGS OCCUR IN THE SPECTROSCOPIC STATE - B-1(2) PATHWAYS FOR THE CYCLOHEXADIENE HEXATRIENE PHOTOCHEMICAL INTERCONVERSION/, Journal of physical chemistry, 100(50), 1996, pp. 19364-19366
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