The concept of regularized diabatic states for a general conical intersection (Unknown)
- New search for: Köppel, H.
- New search for: Schubert, B.
- New search for: Köppel, H.
- New search for: Schubert, B.
In:
Molecular Physics
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104
, 5-7
;
1069-1079
;
2006
- Article (Journal) / Electronic Resource
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Title:The concept of regularized diabatic states for a general conical intersection
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Contributors:Köppel, H. ( author ) / Schubert, B. ( author )
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Published in:Molecular Physics ; 104, 5-7 ; 1069-1079
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Publisher:
- New search for: Taylor & Francis Group
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Publication date:2006-03-10
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Keywords:
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Source:
Table of contents – Volume 104, Issue 5-7
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 655
-
Michael Alfred Robb: a short biography| 2006
- 661
-
General-model-space state-universal coupled-cluster method: excitation energies of waterLi, Xiangzhu / Paldus, Josef et al. | 2006
- 677
-
The spin-coupled picture of clamped benzenesGrant Hill, J. / Karadakov, Peter B. / Cooper, David L. et al. | 2006
- 681
-
Multireference perturbation theory applied to multiconfigurational problems: is the CASSCF step necessary?Robinson, David / McDouall, Joseph J. W. et al. | 2006
- 691
-
A priori complete active space self consistent field localized orbitals: an application on linear polyenesAngeli, Celestino / Sparta†, Manuel / Cimiraglia, Renzo et al. | 2006
- 701
-
Geometry optimization with QM/MM methods II: Explicit quadratic couplingVreven, T. / Frisch, M. J. / Kudin, K. N. / Schlegel, H. B. / Morokuma, K. et al. | 2006
- 715
-
The idea of a potential energy surfaceSutcliffe, B. T. et al. | 2006
- 723
-
Rules on the changes of approximate symmetry measures along reaction paths†Mezey, P. G. et al. | 2006
- 731
-
Molecular factor analysis in atom-transfer reactionsBarroso, M. / Pereira, J. C. / Pais, A. A. C. C. / Arnaut, L. G. / Formosinho, S. J. et al. | 2006
- 745
-
Energy storage capacity of polymeric nitrogenUddin, Jamal / Barone, Verónica / Scuseria, Gustavo E. et al. | 2006
- 751
-
Theoretical study of the formation and isomerization of Al2H2Dudley, Timothy J. / Gordon, Mark S. et al. | 2006
- 763
-
Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonylLi, Qian-Shu / Liu, Zhaohui / Xie, Yaoming / Schaefer, Henry F.III / King, R. Bruce et al. | 2006
- 777
-
Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures§Miller, D. J. / Smith, D. M. / Chan*, B. / Radom*, L. et al. | 2006
- 795
-
Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanesViskolcz, B. / Fejer, S. N. / Szori, M. / Csizmadia, I. G. et al. | 2006
- 805
-
A DFT computational study of the mechanism of butadiene carbonylation catalyzed by palladium complexesCarvajal, M. A. / Miscione, G. P. / Accardi, A. / Novoa, J. J. / Bottoni, A. et al. | 2006
- 833
-
Modelling bis-(1-methylimidazol-2-yl)glyoxal, ‘big’, in complex ions [M(big)2]+n, M=Au, Pt, Cu, Re, Zn: a DFT studySarper, O. / Bulak, E. / Kaim, W. / Varnali, T. et al. | 2006
- 839
-
Calculated versus measured product distributions of the OH+D 2 reactionGarcia, Ernesto / Saracibar, Amaia / Rodriguez, Aurelio / Laganà, Antonio / Lendvay, György et al. | 2006
- 847
-
The magnetizability, rotational g tensor and quadrupole moment of the boron trihalidesWilson§, David J. D. / Helgaker, Trygve / Rizzo, Antonio et al. | 2006
- 857
-
Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW)Deumal, Mercè / Mota, Fernando / Bearpark, Michael J. / Robb, Michael A. / Novoa, Juan J. et al. | 2006
- 875
-
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30Caricato, Marco / Mennucci, Benedetta / Tomasi, Jacopo et al. | 2006
- 889
-
Substituent and solvent influence on the nature of the oxyallyl intermediate in the rearrangement of bicyclo[3.1.0]hex-3-en-2-onesGomez, I. / Reguero, M. et al. | 2006
- 903
-
Conical intersections in solution: non-equilibrium versus equilibrium solvationSpezia, Riccardo / Burghardt, Irene / Hynes, James T. et al. | 2006
- 915
-
Substituent controlled spectroscopy and excited state topography of retinal chromophore models: fluorinated and methoxy-substituted protonated Schiff basesConti, I. / Bernardi, F. / Orlandi, G. / Garavelli, M. et al. | 2006
- 925
-
Canonical Watson-Crick base pair interactions in Pi->Pi type triplet states?Noguera, M. / Blancafort, L. / Sodupe, M. / Bertran, J. et al. | 2006
- 925
-
Canonical Watson–Crick base pair interactions in π → π* type triplet states∥Noguera, M / Blancafort, L / Sodupe, M / Bertran, J et al. | 2006
- 933
-
Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory studyAnand, Smriti / Schlegel, H. Bernhard et al. | 2006
- 943
-
Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study†Cembran, Alessandro / Gao, Jiali et al. | 2006
- 957
-
Conformationally restricted 2,5-diphenyloxazoles: failure of the electromer model for anomalous amplified spontaneous emission spikesSaltiel, J. / Ivanov, R. A. / Gormin, D. A. / Krishna, T. S. R. / Clark, R. J. et al. | 2006
- 971
-
Valence ionization spectra of 4Pi-electron molecules with low-lying satellites involving n-Pi* and Pi-Pi* transitionsEhara, M. / Nakata, M. / Nakatsuji, H. et al. | 2006
- 971
-
Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions§Ehara, Masahiro / Nakata, Maho / Nakatsuji, Hiroshi et al. | 2006
- 983
-
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theoryCoto, P. B. / Sinicropi, A. / De Vico, L. / Ferré, N. / Olivucci, M. et al. | 2006
- 993
-
H/vinyl conical intersections of hexatrienes related to the hula-twist photoisomerizationNorton, Joseph E. / Houk, K. N. et al. | 2006
- 1009
-
Hula-twist photoisomerization of a styrene derivative examined by argon-matrix-infrared-spectroscopic methodNakane, Norio / Nicolaides, Athanassios / Tomioka, Hideo / Asato, Alfred E. / Liu, Robert S. H. et al. | 2006
- 1017
-
Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculationsOgliaro, François / Wilsey, Sarah / Bearpark, Michael J. / Sardo-Infirri, Sofia et al. | 2006
- 1033
-
Mapping the intersection space of the ground and first excited states of fulvene∥Bearpark, Michael J. / Blancafort, Lluis / Paterson, Martin J. et al. | 2006
- 1039
-
Conical intersections and double excitations in time-dependent density functional theory†Levine, Benjamin G. / Ko, Chaehyuk / Quenneville, Jason / MartÍnez, Todd J. et al. | 2006
- 1053
-
Ultrafast two-step process in the non-adiabatic relaxation of the CH2 moleculeBarbatti, Mario / Aquino, Adélia J. A. / Lischka, Hans et al. | 2006
- 1061
-
Intramolecular charge transfer and reactivity of the norbornadiene cation radical: transition states and conical intersectionsZilberg, S. / Haas, Y. et al. | 2006
- 1069
-
The concept of regularized diabatic states for a general conical intersectionKöppel, H. / Schubert, B. et al. | 2006
- 1081
-
An effective Hamiltonian for the short-time dynamics at a conical intersectionBurghardt, Irene / Gindensperger, Etienne / Cederbaum, Lorenz S. et al. | 2006
- 1095
-
Wavepacket dynamics study of Cr(CO)~5 after formation by photodissociation: relaxation through an (E + A)squ e Jahn-Teller conical intersectionWorth, G. A. / Welch, G. / Paterson, M. J. et al. | 2006
- 1095
-
Wavepacket dynamics study of Cr(CO)5 after formation by photodissociation: relaxation through an (E ⊕ A) ⊗ e Jahn–Teller conical intersectionWorth§, Graham A. / Welch, Gareth / Paterson, Martin J. et al. | 2006
- 1107
-
MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane§Piqueras, M. C. / Michl, J. / Crespo, R. et al. | 2006
- 1113
-
Ab initio studies of the photophysics of 2-aminopurinePerun, S. / Sobolewski, A. L. / Domcke, W. et al. | 2006
- 1123
-
A theoretical study of the spin-forbidden reaction Fe(CO)4+CO → Fe(CO)5Tsuchiya, T. / Roos, B. O. et al. | 2006
- 1133
-
Competing ultrafast cis-trans isomerization and ring closure of cyclohepta-1,3-diene and cyclo-octa-1,3-dieneFuß, W. / Panja, S. / Schmid, W. E. / Trushin, S. A. et al. | 2006