| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio studies of the photophysics of 2-aminopurine
|
Perun, S.
|
|
2006
|
104 |
5-7 |
p. 1113-1121
|
artikel
|
| 2 |
An effective Hamiltonian for the short-time dynamics at a conical intersection
|
Burghardt, Irene
|
|
2006
|
104 |
5-7 |
p. 1081-1093
|
artikel
|
| 3 |
A priori complete active space self consistent field localized orbitals: an application on linear polyenes
|
Angeli, Celestino
|
|
2006
|
104 |
5-7 |
p. 691-700
|
artikel
|
| 4 |
A theoretical study of the spin-forbidden reaction Fe(CO)4+CO → Fe(CO)5
|
Tsuchiya, T.
|
|
2006
|
104 |
5-7 |
p. 1123-1131
|
artikel
|
| 5 |
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, Merce
|
|
2006
|
104 |
5-7 |
p. 857-873
|
artikel
|
| 6 |
Calculated versus measured product distributions of the OH+D2 reaction
|
Garcia, Ernesto
|
|
2006
|
104 |
5-7 |
p. 839-846
|
artikel
|
| 7 |
Canonical Watson-Crick base pair interactions in π → π* type triplet states
|
Noguera, M.
|
|
2006
|
104 |
5-7 |
p. 925-931
|
artikel
|
| 8 |
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory
|
Coto, P. B.
|
|
2006
|
104 |
5-7 |
p. 983-991
|
artikel
|
| 9 |
Competing ultrafast cis-trans isomerization and ring closure of cyclohepta-1,3-diene and cyclo-octa-1,3-diene
|
Fuss, W.
|
|
2006
|
104 |
5-7 |
p. 1133-1143
|
artikel
|
| 10 |
Conformationally restricted 2,5-diphenyloxazoles: failure of the electromer model for anomalous amplified spontaneous emission spikes
|
Saltiel, J.
|
|
2006
|
104 |
5-7 |
p. 957-969
|
artikel
|
| 11 |
Conical intersections and double excitations in time-dependent density functional theory
|
Levine, Benjamin G.
|
|
2006
|
104 |
5-7 |
p. 1039-1051
|
artikel
|
| 12 |
Conical intersections in solution: non-equilibrium versus equilibrium solvation
|
Spezia, Riccardo
|
|
2006
|
104 |
5-7 |
p. 903-914
|
artikel
|
| 13 |
Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study
|
Anand, Smriti
|
|
2006
|
104 |
5-7 |
p. 933-941
|
artikel
|
| 14 |
Energy storage capacity of polymeric nitrogen
|
Uddin, Jamal
|
|
2006
|
104 |
5-7 |
p. 745-749
|
artikel
|
| 15 |
Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study
|
Cembran, Alessandro
|
|
2006
|
104 |
5-7 |
p. 943-955
|
artikel
|
| 16 |
General-model-space state-universal coupled-cluster method: excitation energies of water
|
Li, Xiangzhu
|
|
2006
|
104 |
5-7 |
p. 661-676
|
artikel
|
| 17 |
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
|
Vreven, T.
|
|
2006
|
104 |
5-7 |
p. 701-714
|
artikel
|
| 18 |
Hula-twist photoisomerization of a styrene derivative examined by argon-matrix-infrared-spectroscopic method
|
Nakane, Norio
|
|
2006
|
104 |
5-7 |
p. 1009-1015
|
artikel
|
| 19 |
H/vinyl conical intersections of hexatrienes related to the hula-twist photoisomerization
|
Norton, Joseph E.
|
|
2006
|
104 |
5-7 |
p. 993-1008
|
artikel
|
| 20 |
Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations
|
Ogliaro, Francois
|
|
2006
|
104 |
5-7 |
p. 1017-1032
|
artikel
|
| 21 |
Intramolecular charge transfer and reactivity of the norbornadiene cation radical: transition states and conical intersections
|
Zilberg, S.
|
|
2006
|
104 |
5-7 |
p. 1061-1068
|
artikel
|
| 22 |
Mapping the intersection space of the ground and first excited states of fulvene
|
Bearpark, Michael J.
|
|
2006
|
104 |
5-7 |
p. 1033-1038
|
artikel
|
| 23 |
Michael Alfred Robb: a short biography
|
|
|
2006
|
104 |
5-7 |
p. 655-659
|
artikel
|
| 24 |
Modelling bis-(1-methylimidazol-2-yl)glyoxal, 'big', in complex ions [M(big)2]+n, M=Au, Pt, Cu, Re, Zn: a DFT study
|
Sarper, O.
|
|
2006
|
104 |
5-7 |
p. 833-838
|
artikel
|
| 25 |
Molecular factor analysis in atom-transfer reactions
|
Barroso, M.
|
|
2006
|
104 |
5-7 |
p. 731-743
|
artikel
|
| 26 |
MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane
|
Piqueras, M. C.
|
|
2006
|
104 |
5-7 |
p. 1107-1112
|
artikel
|
| 27 |
Multireference perturbation theory applied to multiconfigurational problems: is the CASSCF step necessary?
|
Robinson, David
|
|
2006
|
104 |
5-7 |
p. 681-690
|
artikel
|
| 28 |
Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonyl
|
Li, Qian-Shu
|
|
2006
|
104 |
5-7 |
p. 763-775
|
artikel
|
| 29 |
Rules on the changes of approximate symmetry measures along reaction paths
|
Mezey, P. G.
|
|
2006
|
104 |
5-7 |
p. 723-729
|
artikel
|
| 30 |
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
|
Caricato, Marco
|
|
2006
|
104 |
5-7 |
p. 875-887
|
artikel
|
| 31 |
Substituent and solvent influence on the nature of the oxyallyl intermediate in the rearrangement of bicyclo[3.1.0]hex-3-en-2-ones
|
Gomez, I.
|
|
2006
|
104 |
5-7 |
p. 889-901
|
artikel
|
| 32 |
Substituent controlled spectroscopy and excited state topography of retinal chromophore models: fluorinated and methoxy-substituted protonated Schiff bases
|
Conti, I.
|
|
2006
|
104 |
5-7 |
p. 915-924
|
artikel
|
| 33 |
The concept of regularized diabatic states for a general conical intersection
|
Koppel, H.
|
|
2006
|
104 |
5-7 |
p. 1069-1079
|
artikel
|
| 34 |
The idea of a potential energy surface
|
Sutcliffe, B. T.
|
|
2006
|
104 |
5-7 |
p. 715-722
|
artikel
|
| 35 |
The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides
|
Wilson, David J. D.
|
|
2006
|
104 |
5-7 |
p. 847-856
|
artikel
|
| 36 |
Theoretical study of the formation and isomerization of Al2H2
|
Dudley, Timothy J.
|
|
2006
|
104 |
5-7 |
p. 751-762
|
artikel
|
| 37 |
Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes
|
Viskolcz, B.
|
|
2006
|
104 |
5-7 |
p. 795-803
|
artikel
|
| 38 |
The spin-coupled picture of clamped benzenes
|
Hill, J. Grant
|
|
2006
|
104 |
5-7 |
p. 677-680
|
artikel
|
| 39 |
Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures
|
Miller, D. J.
|
|
2006
|
104 |
5-7 |
p. 777-794
|
artikel
|
| 40 |
Ultrafast two-step process in the non-adiabatic relaxation of the CH2[image omitted] molecule
|
Barbatti, Mario
|
|
2006
|
104 |
5-7 |
p. 1053-1060
|
artikel
|
| 41 |
Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n-π* and π-π* transitions
|
Ehara, Masahiro
|
|
2006
|
104 |
5-7 |
p. 971-982
|
artikel
|
| 42 |
Wavepacket dynamics study of Cr(CO)5 after formation by photodissociation: relaxation through an (E ⊕ A) ⊗ e Jahn-Teller conical intersection
|
Worth, Graham A.
|
|
2006
|
104 |
5-7 |
p. 1095-1105
|
artikel
|
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