J. Peiro-Garcia, I. Nebot-Gil.
“Ab initio study of the mechanism and thermochemistry of the
atmospheric reaction NO+O3->NO2+O2”
J. Phys. Chem. A, 106 (2002) 10302-10310
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Es-Sofi, C. Serrar, A. Ouassas, A. Jarid, A. Boutalib, I. Nebot-Gil, F.
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“Comparative G2(MP2) molecular orbital study of B3H7XH3 and
H3BXH3 donor-acceptor complexes (X = N, P, and As)”J. Phys. Chem.
A, 106 (2002) 9065-9070
F. Torrens
"Fractal hybrid orbitals analysis of the tertiary structure of protein
molecules"
, Molecules, 7, 26-37 (2002).
F. Torrens,
"Molecular polarizability of semiconductor clusters and nanostructures",
Physica E, 13, 67-71 (2002).
F. Torrens ,
"Fractal dimension of different structural-type zeolites and of the
active sites",
Top. Catal., 18, 291-297 (2002).
F. Torrens,
"A new tool for rational chiral-drug design: N-Methyl barbiturates
(NMB)",
GIT Lab. J., 6, 63-65 (2002).
F. Torrens,
"Computing the Kekulé structure count for alternant
hydrocarbons",
Int. J. Quantum Chem., 88, 392-397 (2002).
F. Torrens,
"Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters"
, Nanotechnology, 13, 433-438 (2002).
F. Torrens and V. Soria,
"Stationary-mobile phase distribution coefficient for polystyrene
standards"
, Sep. Sci. Technol., 37, 1653-1665 (2002).
F. Torrens,
" Fractal dimension of zeolite catalysts",
Mol. Phys., 100, 3105-3109 (2002).
F. Torrens,
"Calculation of organic solvent–water partition coefficients of
iron–sulphur protein models",
Polyhedron, 21, 1357-1361 (2002).
F. Torrens,
" Computing the permanent of the adjacency matrix for fullerenes,
Internet Electron."
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F. Torrens,
" Molecular polarizability of fullerenes and endohedral
metallofullerenes"
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R. Pou-Amérigo, E.
Ortí, M. Merchán, M. Rubio, P.M. Viruela.
"Electronic Transitions in Tetrathiafulvalene and Its Radical Cation: A
Theoretical Contribution".
The Journal of Physical Chemistry. 2002, 106, 631-640.
R. Pou-Amérigo, P.M.
Viruela, R. Viruela, M. Rubio, E. Ortí ,
"Electronic Spectra of Tetrathiafulvalene and Its Radical Cation:
Analysis of the Performance of the Time-Dependent DFT Approach" . Chem.
Phys. Lett. 2002, 352, 491-498
J. Casado, L.L. Miller, K.R. Mann,
T.M. Pappenfus, Y. Kanemitsu, E. Ortí, P.M. Viruela, R.
Pou-Amérigo, V. Hernández, J.T. López-Navarrete,
"Combined Spectroelectrochemical and Theoretical Study of a
Vinylene-Bridged Sexithiophene Cooligomer: Analysis of the p-Electron
Delocalization and of the Electronic Defects Generated upon doping" ,
J. Phys. Chem. B 2002, 106, 3872-3881.
J. Casado, L.L. Miller, K.R. Mann,
T.M. Pappenfus, H. Higuchi, E. Ortí, B. Milián, R.
Pou-Amérigo, V. Hernández, J.T. López-Navarrete ,
"Quinonoid Oligothiophenes as Electron-Donor and Electron-Acceptor
Materials. A Spectroelectrochemical and Theoretical Study" ,
J. Amer. Chem. Soc. 2002, 124, 12380-12388 .
M.
Garavelli, F. Bernardi, A. Cembran, O. Castańo, L. M. Frutos, M.
Merchán y M. Olivucci.
“Cyclooctatetraene Computational Photo- and Thermal
Chemistry: A Reactivity Model for Conjugated Hydrocarbons”.
Journal of the American Chemical Society, 124, 13770-13789 (2002)
M.
C. Piqueras, M. Merchán, R. Crespo y J. Michl.
“Conformational Effects on the Ultraviolet Absorption Spectrum of
n-Tetrasilane: Multistate Complete Active Space Second-Order
Perturbation Theory Treatment”.
The Journal of Physical Chemistry A, 106, 9868-9873 (2002)
B.O. Roos, P.-Ĺ. Malmqvist,
V. Molina, L. Serrano-Andrés y M. Merchán.
"Theoretical characterization of the lowest-energy absorption band of
pyrrole".
Journal of Chemical Physics, 116, 7526-7536 (2002).
P. Fülscher y L.
Serrano-Andrés.
"Quasi Diabatic CASSCF state functions".
Molecular Physics, 100, 903-909 (2002).
L. Serrano-Andrés, R.
Pou-Amérigo, M. P. Fülscher y A. C. Borin .
"Electronic Excited States of Conjugated Cyclic Ketones and
Thioketones: A Theoretical Study"
. Journal of Chemical Physics, 117, 1649-1660 (2002).
I.
García Cuesta, A.M. Sánchez de Merás y H. Koch.
" Coupled cluster calculations of the vertical excitation
energies of tetracyanoethylene"
. J. Chem. Phys (en prensa)
Current Density Maps," Magnetizability and Nuclear Magnetic Shielding
Tensors of Bis–Heteropentalenes". I. Pyrrolo[2,3–b]pyrrole,
Pyrrolo[3,2–b]pyrrole, Pyrrolo[3,4–b]pyrrole and
Pyrrolo[3,4–c]pyrrole . I.
García Cuesta, R. Soriano Jartín, A.M. Sánchez de
Merás y P. Lazzeretti Chem. Phys. Chem. (enviado)
On the connections between aromatic character and polarizability. A benzene isomers study . R. Soriano Jartín, I. García Cuesta, A.M. Sánchez de Merás, P. Lazzeretti. J. Chem. Phys (enviado)
B.
Ballesteros, E. Martinez, L. Santos y J. Sánchez-Marín.
“Molecular structure of p-methylaniline and its van der Waals
complexes with CF3H, CH4 and CF4 studied by laser induced fluorescence
spectroscopy and ab initio calculations”.
Journal of Molecular Structure 605 (2002) 225-276.
J.
Pitarch-Ruíz, J. Sánchez-Marín, I. Martín y
A.M. Velasco .
“Vertical excitation energies and ionization potentials of H2S. A
size-consistent self-consistent singles and doubles configuration
interaction (SC)2-MR-SDCI calculation".
Journal of Physical Chemistry A, 106 (2002) 6508-6514.
J. Pitarch-Ruíz, J.
Sánchez-Marín y D. Maynau .
“Reducing CAS-SDCI space. Using Selected Spaces in Configuration
Interaction calculations in an efficient way" . Journal of
Computational Chemistry. 23 (2002)1157-1165.
J. M. Junquera-Hernández,
J. Sánchez-Marín y D. Maynau .
“Molecular electric quadrupole moments calculated with matrix
dressed SDCI".
Chemical Physics Letters. 359 (2002) 343-348.
N. Suaud, A. Gaita-Arińo,
J. M. Clemente-Juan, J. Sánchez-Marín y E. Coronado .
“Electron Delocalization in Mixed-Valence Keggin
Polyoxometalates. Ab initio Calculation of the Local Effective Transfer
Integrals and Its Consequences on the Spin Coupling" .
Journal of the American Chemical Society. 124 (2002) 15134-15140
F.
Torrens,
"Fractal hybrid orbitals analysis of the tertiary structure of protein
molecules",
Molecules , 7, 26-37 (2002)
F. Torrens,
"Molecular polarizability of semiconductor clusters and
nanostructures",
Physica E, 13, 67-71 (2002)
F.
Torrens ,
"Fractal dimension of different structural-type zeolites and of the
active sites",
Top. Catal ., 18, 291-297 (2002)
F. Torrens,
"A new tool for rational chiral-drug design: N-Methyl barbiturates
(NMB)"
, GIT Lab. J ., 6, 63-65 (2002)
F.
Torrens,
"Computing the Kekulé structure count for alternant
hydrocarbons",
Int. J. Quantum Chem., 88, 392-397 (2002)
F.
Torrens,
"Molecular polarizability of Sc n , C n and
endohedral Sc n @C m clusters",
Nanotechnology , 13, 433-438 (2002)
F.
Torrens y V. Soria,
"Stationary-mobile phase distribution coefficient for polystyrene
standards"
, Sep. Sci. Technol., 37, 1653-1665 (2002)
F. Torrens,
"Fractal dimension of zeolite catalysts"
, Mol. Phys ., 100, 3105-3109 (2002)
F.
Torrens,
"Computing the permanent of the adjacency matrix for fullerenes",
Internet Electron. J. Mol. Des., 1, 351-359 (2002)
F. Torrens,
"Molecular polarizability of fullerenes and endohedral
metallofullerenes"
, J. Phys. Org. Chem., 15, 742-749 (2002)
F.
Torrens.
" Valence topological charge-transfer indices for dipole moments"
, J. Mol. Struct. (Theochem), in press.