"2001"
F. Torrens,
"Molecular polarizability of Sc and C (fullerene and graphite)
clusters",
Molecules, 6, 496-509 (2001).
F. TORRENS,
“Calculation of partition coefficient and hydrophobic moment of
the secondary structure of lysozyme”,
J. Chromatogr. A, 908, 215-221 (2001).
F. TORRENS, J.
SÁNCHEZ-MARÍN AND I. NEBOT-GIL,
“New dimension indices for the characterization of the
solvent-accessible surface”,
J. Comput. Chem., 22, 477-487 (2001)
F. Torrens,
"Characterizing cavities in model inclusion fullerenes: A
comparative study"
Int. J. Mol. Sci., 2, 72-89 (2001).
F. Torrens,
"Free energy of solvation and partition coefficients in
methanol–water binary mixtures"
Chromatographia , 53, S199-S203 (2001).
F. Torrens,
"A new topological index to elucidate apolar hydrocarbons",
J. Comput.-Aided Mol. Des., 15, 709-719 (2001).
F. Torrens,
"Fractals for hybrid orbitals in protein models"
,Complexity Int. , 8, torren01-1-13 (2001).
F. Torrens
" Fractal hybrid orbitals analysis of tertiary structure of protein
molecule, in: Synthetic Organic Chemistry V "
O. Kappe, P. Merino, A. Marzinzik, H. Wennemers, T. Wirth, J.-J. vanden
Eynde and S.-K. Lin, Eds., MDPI, Basel, 2001.
J. Pitarch-Ruíz, J.
Sánchez-Marín, D. Maynau y J.L. Heully .
“The effect of correcting the size-extensivity error in
singles and doubles configuration interaction energies" .
Journal of Molecular Structure (THEOCHEM) 537 (2001) 79-87.
(Número especial dedicado al Profesor Serafín Fraga. Eds:
J. M. García de la Vega, J.A. Sordo y I.G. Csizmadia)
I. Martín, C. Lavín,
Y. Pérez-Delgado, J. Pitarch-Ruíz, y J.
Sánchez-Marín
“Excitation energies and Molecular Quantum Defect Orbital
Transition Intensities for Rydberg States of ArH"
Journal of Physical Chemistry A, 105 (2001) 9637-9642.
N. Martín, E. Ortí .
“Quinonoid p-Extended Tetrathiafulvalenes (TTFs)”
in Handbook of Advanced Electronic and Photonic materials
and Devices ,
H.S. Nalwa (Ed.), Academic Press, San Diego, 2001, Vol. 3, Chap.
6, pp. 245-265.
E. Ortí, R. Viruela, P.M.
Viruela . “Moléculas Precursoras de Sistemas
Conductores: Relación entre la Estructura Molecular y la
Estructura Electrónica” . in Los Materiales
Moleculares en España en el Umbral del Siglo XXI , P.
Vázquez, T. Torres, and N. Martín (Eds.), UAM Ediciones,
Madrid, 2001, pp. 271-288.
V. Molina y M. Merchán.
"Theoretical analysis of the electronic spectra of benzaldehyde".
The Journal of Physical Chemistry A,105, 3745-3751 (2001).
V. Molina y M. Merchán.
"On the absorbance changes in the photocycle of the photoactive
yellow protein: A quantum-chemical analysis"
Proc. Natl. Acad. Sci. USA,98, 4299-4304 (2001).
C. Ribbing y M. Merchán.
“On the electronic coupling of the C=O stretching
vibrations in Cl2Pt(malonate)-”.
Inorganic Chemistry,40, 3510-3515 (2001).
O. Rubio-Pons, L.
Serrano-Andrés y M. Merchán.
"A theoretical insight into the photophysis of acridine".
The Journal of Physical Chemistry A, 105, 9664-9673 (2001)
M. Rubio, E. Ortí, R.
Pou-Amérigo y M. Merchán.
"Electronic spectra of 2,2'-bithiophene and
2,2':5',2''-terthiophene radical cations: A theoretical Analysis".
The Journal of Physical Chemistry A, 105, 9788-9794 (2001).
L. Serrano-Andrés, M.
Merchán, A.C. Borin y J. Stålring,
“Theoretical studies on the spectroscopy of the 7-azaindole
monomer and dimer”.
International Journal of Quantum Chemistry, 84, 181-191 (2001).
L. Serrano-Andrés y M. P.
Fülscher,
"Charge transfer transitions in neutral and ionic polyeptides: A
theoretical study".
Journal of Physical Chemistry B, 105, 9323-9330 (2001)
A. Boutalib, A, Jarid, I.
Nebot-Gil y F. Tomás .
“G2(MP2) Investigation of Alane –[X(CH3) 3]- (X=C,
Si, and Ge) and Alane-Y(CH3) 3 (Y=N. P, and S) interactions”
. J. Phys. Chem. A, 105 (2001) 6526-6529.
C. Serrar, A. Es-Sofi, A.
Boutalib, A. Ouassas, A. Jarid, I. Nebot-Gil y F. Tomás .
“Theoretical Study of the Structural and Fluxional Behavior
of Copper(I)–Octahydrotriborate Complex”
. J. Phys. Chem. A, 105 (2001) 9776-9780
A. Jarid, A. Boutalib, I.
Nebot-Gil, F. Tomás .
“Comparative G2(MP2) Molecular Orbital Study of
[H3AlX(CH3)2]– (X = N, P, and As) and H3AlY(CH3)2 (Y = O, S, and
Se) Donor–Acceptor Complexes”
J. Mol. Struct. THEOCHEM, 572 (2001) 161-167.
A.M. Sánchez de
Merás, I. García Cuesta y H. Koch .
" A coupled cluster calculation of the spectrum of urea".
Chem. Phys. Lett. 348 (2001) 469-476 .
S. Martí, J. Andrés,
V. Moliner, E. Silla, I. Tuñón, J. Bertrán, M. J.
Field .
"A Hybrid potential reaction path and free energy study of the
chorismate mutase reaction."
J. Am . Chem. Soc., 123, 1709-1712(2001)
S. Martí, J. Andrés,
V. Moliner, E. Silla, I. Tuñón, J. Bertrán.
"Transition Structure Selectivity in enzime catalysis"
. A QM/MM study of chorismate mutase. Theor. Chem. Acc., 105,
207-212(2001)