Molecular Physics

Michael Alfred Robb: a short biography
pp. 655-659(5)

General-model-space state-universal coupled-cluster method: excitation energies of water
pp. 661-676(16)
Authors: Li, Xiangzhu; Paldus, Josef

The spin-coupled picture of clamped benzenes
pp. 677-680(4)
Authors: Grant Hill, J.; Karadakov, Peter B.; Cooper, David L.

Multireference perturbation theory applied to multiconfigurational problems: is the CASSCF step necessary?
pp. 681-690(10)
Authors: Robinson, David; McDouall, Joseph J. W.

A priori complete active space self consistent field localized orbitals: an application on linear polyenes
pp. 691-700(10)
Authors: Angeli, Celestino; Sparta†, Manuel; Cimiraglia, Renzo

Geometry optimization with QM/MM methods II: Explicit quadratic coupling
pp. 701-714(14)
Authors: Vreven, T.; Frisch, M. J.; Kudin, K. N.; Schlegel, H. B.; Morokuma, K.

The idea of a potential energy surface
pp. 715-722(8)
Author: Sutcliffe, B. T.

Rules on the changes of approximate symmetry measures along reaction paths†
pp. 723-729(7)
Author: Mezey, P. G.

Molecular factor analysis in atom-transfer reactions
pp. 731-743(13)
Authors: Barroso, M.; Pereira, J. C.; Pais, A. A. C. C.; Arnaut, L. G.; Formosinho, S. J.

Energy storage capacity of polymeric nitrogen
pp. 745-749(5)
Authors: Uddin, Jamal; Barone, Verónica; Scuseria, Gustavo E.

Theoretical study of the formation and isomerization of Al 2 H 2
pp. 751-762(12)
Authors: Dudley, Timothy J.; Gordon, Mark S.

Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonyl
pp. 763-775(13)
Authors: Li, Qian-Shu; Liu, Zhaohui; Xie, Yaoming; Schaefer, Henry F.; King, R. Bruce

Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures§
pp. 777-794(18)
Authors: Miller, D. J.; Smith, D. M.; Chan, B.; Radom, L.

Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes
pp. 795-803(9)
Authors: Viskolcz, B.; Fejer, S. N.; Szori, M.; Csizmadia, I. G.

A DFT computational study of the mechanism of butadiene carbonylation catalyzed by palladium complexes
pp. 805-831(27)
Authors: Carvajal, M. A.; Miscione, G. P.; Accardi, A.; Novoa, J. J.; Bottoni, A.

Modelling bis-(1-methylimidazol-2-yl)glyoxal, `big', in complex ions [M(big) 2 ] +n , M&b.equals;Au, Pt, Cu, Re, Zn: a DFT study
pp. 833-838(6)
Authors: Sarper, O.; Bulak, E.; Kaim, W.; Varnali, T.

Calculated versus measured product distributions of the OH + D 2 reaction
pp. 839-846(8)
Authors: Garcia, Ernesto; Saracibar, Amaia; Rodriguez, Aurelio; Laganà, Antonio; Lendvay, György

The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides
pp. 847-856(10)
Authors: Wilson§, David J. D.; Helgaker, Trygve; Rizzo, Antonio

Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW)
pp. 857-873(17)
Authors: Deumal, Mercè; Mota, Fernando; Bearpark, Michael J.; Robb, Michael A.; Novoa, Juan J.

Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
pp. 875-887(13)
Authors: Caricato, Marco; Mennucci, Benedetta; Tomasi, Jacopo

Substituent and solvent influence on the nature of the oxyallyl intermediate in the rearrangement of bicyclo[3.1.0]hex-3-en-2-ones
pp. 889-901(13)
Authors: Gomez, I.; Reguero, M.

Conical intersections in solution: non-equilibrium versus equilibrium solvation
pp. 903-914(12)
Authors: Spezia, Riccardo; Burghardt, Irene; Hynes, James T.

Substituent controlled spectroscopy and excited state topography of retinal chromophore models: fluorinated and methoxy-substituted protonated Schiff bases
pp. 915-924(10)
Authors: Conti, I.; Bernardi, F.; Orlandi, G.; Garavelli, M.

Canonical Watson-Crick base pair interactions in π→π* type triplet states
pp. 925-931(7)
Authors: Noguera, M; Blancafort, L; Sodupe, M; Bertran, J

Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study
pp. 933-941(9)
Authors: Anand, Smriti; Schlegel, H. Bernhard

Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study†
pp. 943-955(13)
Authors: Cembran, Alessandro; Gao, Jiali

Conformationally restricted 2,5-diphenyloxazoles: failure of the electromer model for anomalous amplified spontaneous emission spikes
pp. 957-969(13)
Authors: Saltiel, J.; Ivanov, R. A.; Gormin, D. A.; Krishna, T. S. R.; Clark, R. J.

Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n-π* and π-π* transitions§
pp. 971-982(12)
Authors: Ehara, Masahiro; Nakata, Maho; Nakatsuji, Hiroshi

Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory
pp. 983-991(9)
Authors: Coto, P. B.; Sinicropi, A.; De Vico, L.; Ferré, N.; Olivucci, M.

H/vinyl conical intersections of hexatrienes related to the hula-twist photoisomerization
pp. 993-1008(16)
Authors: Norton, Joseph E.; Houk, K. N.

Hula-twist photoisomerization of a styrene derivative examined by argon-matrix-infrared-spectroscopic method
pp. 1009-1015(7)
Authors: Nakane, Norio; Nicolaides, Athanassios; Tomioka, Hideo; Asato, Alfred E.; Liu, Robert S. H.

Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations
pp. 1017-1032(16)
Authors: Ogliaro, François; Wilsey, Sarah; Bearpark, Michael J.; Sardo-Infirri, Sofia

Mapping the intersection space of the ground and first excited states of fulvene
pp. 1033-1038(6)
Authors: Bearpark, Michael J.; Blancafort, Lluis; Paterson, Martin J.

Conical intersections and double excitations in time-dependent density functional theory†
pp. 1039-1051(13)
Authors: Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason; MartÍnez, Todd J.

Ultrafast two-step process in the non-adiabatic relaxation of the CH 2 NH 2 + molecule
pp. 1053-1060(8)
Authors: Barbatti, Mario; Aquino, Adélia J. A.; Lischka, Hans

Intramolecular charge transfer and reactivity of the norbornadiene cation radical: transition states and conical intersections
pp. 1061-1068(8)
Authors: Zilberg, S.; Haas, Y.

The concept of regularized diabatic states for a general conical intersection
pp. 1069-1079(11)
Authors: Köppel, H.; Schubert, B.

An effective Hamiltonian for the short-time dynamics at a conical intersection
pp. 1081-1093(13)
Authors: Burghardt, Irene; Gindensperger, Etienne; Cederbaum, Lorenz S.

Wavepacket dynamics study of Cr(CO) 5 after formation by photodissociation: relaxation through an (E⊕A)⊗e Jahn-Teller conical intersection
pp. 1095-1105(11)
Authors: Worth§, Graham A.; Welch, Gareth; Paterson, Martin J.

MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane§
pp. 1107-1112(6)
Authors: Piqueras, M. C.; Michl, J.; Crespo, R.

Ab initio studies of the photophysics of 2-aminopurine
pp. 1113-1121(9)
Authors: Perun, S.; Sobolewski, A. L.; Domcke, W.

A theoretical study of the spin-forbidden reaction Fe(CO) 4 +CO→Fe(CO) 5
pp. 1123-1131(9)
Authors: Tsuchiya, T.; Roos, B. O.

Competing ultrafast cis-trans isomerization and ring closure of cyclohepta-1,3-diene and cyclo-octa-1,3-diene
pp. 1133-1143(11)
Authors: Fuß, W.; Panja, S.; Schmid, W. E.; Trushin, S. A.