"2000"

ANANE, H., JARID, A., BOUTALIB, A., NEBOT-GIL, I, TOMAS, F.
G2(MP2) molecular orbital study of the substituent effect in the H3BPH3-nFn (n=0-3) donor-acceptor complexes.
Chemical Physics Letters 324 (2000) 156-160.

J. PITARCH-RUIZ, J. SANCHEZ-MARIN, Y D. MAYNAU.
The open-shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials.
Journal of Chemical Physics, 112 (2000) 1655-1669.

J. PITARCH-RUIZ, J. SANCHEZ-MARIN, Y D. MAYNAU.
Application of the Open-Shell (SC)2-CAS-SDCI Method to Multielectronic Transitions in Photoelectron Spectra.
Theoretical Chemistry Accounts. 104 (2000) 252-256.

M. PILAR PEREZ-CASANY, I. NEBOT-GIL, Y J. SANCHEZ-MARIN.
“Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Alkenes: Propene”.
Journal of Physical Chemistry A, 104 (2000) 6277-6286.

M. PILAR PEREZ-CASANY, I. NEBOT-GIL, Y J. SANCHEZ-MARIN.
Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Haloalkenes: Chloroethene.
Journal of the American Chemical Society, 122 (2000) 11585-11595.

M. PILAR PEREZ-CASANY, I. NEBOT-GIL, Y J. SANCHEZ-MARIN.
“DFT Theoretical Study on the Reaction Mechanism of the Nitrate Radical with Alkenes: 2-Butene, Isobutene, 2-Methyl-2-Butene and 2,3-Dimethyl-2-Butene.
Journal of Physical Chemistry A 104 (2000) 10721-10730.

L. SANTOS, E. MARTINEZ, B. BALLESTEROS Y J. SANCHEZ-MARIN.
Molecular structures and vibrations of m-methylaniline in the S0 and S1 states studied by laser induced fluorescence spectroscopy and ab initio calculations.
Spectrochimica Acta Part A 56 (2000) 1905-1915 .

M. PILAR PEREZ-CASANY, I. NEBOT-GIL, Y J. SANCHEZ-MARIN.
Ab Initio Study on the Mechanism of the Reactions of the Nitrate Radical with Haloalkenes: 1,2-Dichloroethene, 1,1-Dichloroethene, Trichloroethene, and Tetrachloroethene.
Journal of Physical Chemistry A 104 (2000) 11340-11346.

F. TORRENS
Universal organic solvent-water partition coefficient model,
J. Chem. Inf. Comput. Sci., 40, 236-240 (2000).

F. TORRENS
Fractal hybrid orbitals in biopolymer chains,
Russ. J. Phys. Chem. (Engl. Transl.) , 74, 115-120 (2000).

F. TORRENS
Molecular polarizability of Sc n , C n and endohedral Sc n @C m clusters,
Microelectron. Eng ., 51-52 (2000) 613-626.

F. TORRENS
Polarization force fields for peptides implemented in ECEPP2 and MM2,
Mol. Simul ., 24 (2000) 391-410.

F. TORRENS,
Resolution enhancement with nonlinear gradient filtering”, in: Information Fusion II [CD-ROM], ed. E. Blasch,
International Society of Information Fusion, Silicon Valley (California), 2000.

R. CRESPO, M. MERCHAN AND J. MICHL
Electronic Excitation in a Saturated Chain: An MS-CASPT2 Treatment of the Anti Conformer of n-Tetrasilane.
J. Phys. Chem. A, 104 (2000) 8593-8599.

F. Torrens,
Polarization force fields for peptides implemented in ECEPP2 and MM2,
Mol. Simul ., 24, 391-410 (2000).

N. Terkia-Derdra, R. Andreu, M. Salle, E. Levillain, J. Orduna, J. Garin, E. Orti, R. Viruela, R. Pou-Amerigo, B. Sahraoui, A. Gorgues, J.-F. Favard, A. Riou.
p-Conjugation across the Tetrathiafulvalene Core: Synthesis of Extended Tetrathiafulvalene Derivatives and Theoretical Analysis of their Unsusal Electrochemical Properties”.
Chem. Eur. J. 2000, 6 , 1199-1213.

R. Pou-Amerigo, L. Serrano-Andres, M. Merchan, E. Orti, N. Forsberg.
“A Theoretical Determination of the Low-Lying Electronic States of the p -Benzosemiquinone Radical Anion”.
Journal of the American Chemical Society, 122, 6067-6077 (2000).

P.J. Skabara, R. Berridge, K. Prescott, L.M. Goldenberg, E. Ortí, R. Viruela, R. Pou-Amerigo, A.S. Batsanov, J.A.K. Howard, S.J. Coles, and M.B. Hursthouse.
“Experimental and Theoretical Studies into the Structural Perturbations between Neutral, Oxidised and Reduced Forms of 1,4-Dithiinoquinoxaline Derivatives”.
J. Mater. Chem. 2000, 10 , 2448-2457.

L.M. Goldenberg, P.J. Skabara, D.M. Roberts, R. Berridge, E. Orti, P.M. Viruela, R. Pou-Amerigo.
“Electrochemical Molecular Recognition of Silver Cation by Electropolymerised thieno[3',4':5,6][1,4]dithiino [2,3- b ]quinoxaline: A Joint Experimental and Theoretical Study”
J. Mater. Chem. 2000, 10 , 2458-2465.

B. Proppe, M. Merchan y L. Serrano-Andres.
Theoretical study of the twisted intramolecular charge transfer in 1-phenylpyrrole.
The Journal of Physical Chemistry A, 104, 1608-1616 (2000).

K. Pierloot, A. Ceulemans, M. Merchan y L. Serrano-Andres.
Electronic Spectra of the Cyclometalated Complexes M(2-thienylpyridine) 2 with M = Pd, Pt: A Theoretical Study.
The Journal of Physical Chemistry A, 104, 4374-4382 (2000).

V. Molina, M. Merchan, B.O. Roos y P.-A. Malmqvist.
On the low-lying singlet excited states of styrene: A theoretical contribution.
Physical Chemistry Chemical Physics, 2, 2211-2217 (2000).

R. Gonzalez-Luque, M. Garavelli, F. Bernardi, M. Merchan, M.A. Robb y M. Olivucci.
Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization.
Proc. Natl. Acad. Sci. USA, 97, 9379-9384 (2000).

C.S. Page, M. Olivucci y M. Merchan.
A theoretical study of the low-lying states of the anionic and protonated ionic forms of urocanic acid.
The Journal of Physical Chemistry A, 104, 8796-8805 (2000).

M. Rubio, J. Stalring, A. Bernhardsson, R. Lindh y B. O. Roos.
Theoretical studies of isomers of C3H2 using a multiconfigurational approach.
Theoretical Chemistry Accounts, 105, 15-30 (2000).

Bernhardsson, N. Forsberg, P.-A. Malmqvist, B. O. Roos y L. Serrano-Andres.
A Theoretical Study of the 1 B 2u and 1 B 1u Vibronic Bands in Benzene.
Journal of Chemical Physics. 112, 2798-2809 (2000).

U. Eckart, M. P. Fulscher, L. Serrano-Andres y A. J. Sadlej.
Static Electric Properties of Conjugated Cyclic Ketones and Thioketones.
Journal of Chemical Physics, 113, 6235-6244 (2000).

A. C. Borin y L. Serrano-Andres.
A Theoretical Study of the Absorption Spectra of Indole and its Analogs: Indene, Benzimidazole, and 7-Azaindole.
Chemical Physics, 262, 253-265 (2000).

K. Andersson, M. Barysz, A. Bernhardsson, M. R. Blomberg, D. L. Cooper, T. Fleig, M. P. Fulscher, C. De Graaf, B. A. Hess, G. Karlstrom, R. Lindh, P.-A. Malmqvist, P. Neogrady, J. Olsen, B. O. Roos, A. J. Sadlej, B. Schimmelpfennig, M. Schultz, L. Seijo, L. Serrano-Andres, P. E. M. Siegbahn, J. Stalring, T. Thorsteinsson, V. Veryazov y P.-O. Widmark.
MOLCAS Version 5.0. User's Guide. “MOLCAS 5.0. Tutorials and Examples”

L. Serrano-Andres y N. Moriarty. “MOLCAS 5.0. A Quantum Chemistry Package”.
Dept. of Theor. Chem., Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 2000.

M. Merchan.
Introduccion al calculo teorico de estados excitados electronicos mediante metodos multiconfiguracionales, en: "Quimica Teorica y Computacional", Ed. J. Andres y J. Bertran,
Publicacions de la Universitat Jaume I, Castellon, 381-416 (2000).

H. Koch y A. Sanchez de Meras.
Size-intensive decomposition of energy denominators .
J. Chem. Phys. .113(2000) 508-513.

J. A. Collado, I. Tunon , E. Silla, F. J. Ramirez.
Vibrational Dynamics of histamine monocation in solution: an experimental (FT-IR, FT- Raman) and theoretical (SCRF-DFT) study.
J. Phys. Chem. A, 104, 2120-31 (2000).

J. Pitarch, J. L. Pascual-Ahuir, E. Silla, I. Tunon.
A Quantum Mechanics/Molecular Mechanics Study of the Acylation Reaction of TEM1 b-Lactamase and Penicillanate.
J. Chem. Soc. Perkin 2, 761-7 (2000).

F. R. Tortonda, E. Silla, I. Tunon, D. Rinaldi, M. F. Ruiz-Lopez.
Intramolecular Proton Transfer of Serine in Aqueous Solution. Mechanism and Energetics.
Theor. Chem. Acc., 104, 89-95, (2000).

I. Tunon , E. Silla, M. F. Ruiz-Lopez.
On the tautomerization process of glycine in aqueous solution.
Chem. Phys. Lett., 321,433-7 (2000).

S. Marti, J. Andres, V. Moliner, E. Silla, I. Tunon, J. Bertran.
A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution.
J. Phys. Chem.B, 104, 11308-11315(2000).

E. Silla, A. Arnau, I. Tunon.
Solvent Effects on Chemical Systems. Handbook of solvents, G. Wypych Ed.,
ChemTec Publishing, Toronto, Canada (2000).