List of publications (1989-96)
- 1
-
J. Andrés, V. Moliner, V.S. Safont, J.M. Aulló,
W. Díaz, and O. Tapia.
Transition structures for hydride transfer reactions in vacuo and
their role in enzyme catalysis.
J. Mol. Struc. (Theochem), 371:299-312, 1996.
- 2
-
M. Boronat, P. Viruela, and A. Corma.
A theoretical study on the mechanism of the superacid-catalyzed
unimolecular isomerization of n-alkanes and n-alkenes. Comparison between
ab initio and density functional results.
J. Phys. Chem., 100:16514-16521, 1996.
- 3
-
M. Boronat, P. Viruela, and A. Corma.
Theoretical study on the mechanism of the superacid-catalyzed
unimolecular isomerization of n-butane and 1-butane.
J. Phys. Chem., 100:633-637, 1996.
- 4
-
O. Christiansen, H. Koch, A. Halkier,
P. Jørgensen, T. Helgaker, and
A. Sánchez de Merás.
Large-scale calculations of excitation energies in coupled cluster
theory: The singlet excited of benzene.
J. Chem. Phys., 105:6921-6939, 1996.
- 5
-
R. Crespo, C. Piqueras, and F. Tomás.
Electronic structure of poly(p-(disilanylene)phenylene).
Synt. Met., 76:323-326, 1996.
- 6
-
R. Crespo, C. Piqueras, and F. Tomás.
Ab initio investigation of icosahedral Si
.
Synt. Met., 77:13-15, 1996.
- 7
-
R. Crespo, F. Tomás, and C. Piqueras.
Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band
theoretical interpretation.
J. Mol. Struc. (Theochem), 388:285-292, 1996.
- 8
-
R. Crespo, F. Tomás, C. Piqueras, and
J. Almlöf.
Ab initio study of the internal rotation potential of
p-disilanylbenzene and p-(1,1«,2,2«-tetramethyldisilanyl)benzene.
J. Mol. Struc. (Theochem), 371:97-105, 1996.
- 9
-
W. Díaz, J.M. Aulló, M. Paulino, and O. Tapia.
Transition structure and reactive complexes for hydride transfer in
an isoalloxazine-nicotinamide complex. On the catalytic mechanism of
glutathione reductase. An ab initio MO SCF study.
Chem. Phys., 204:195-203, 1996.
- 10
-
W. Díaz Villanueva.
Aspectos estructurales, energéticos y mecanismos
electrónicos de la transferencia de ion hidruro en reacciones
modelo de
los pares redox FAD/FADH- y NAD+/NADH.
PhD thesis, Facultad de Química, Universitat de València, 1996.
- 11
-
R. González, M. Merchán, and B. Roos.
Multiconfigurational perturbation theory (CASPT2) applied to the
study of the low-lying singlet and triplet excited states of
cyclopropene.
Z. Phys. D, 36:311-316, 1996.
- 12
-
J.L. Heully, J.P. Malrieu, I. Nebot-Gil, and
J. Sánchez-Marín.
Applicability of size-consistent self-consistent configuration
interaction to excited states.
Chem. Phys. Letters, 256:589-594, 1996.
- 13
-
H. Koch, A. Sánchez de Merás, T. Helgaker,
and O. Christiansen.
The integral-direct coupled cluster singles and doubles model.
J. Chem. Phys., 104:4157-4165, 1996.
- 14
-
N. Martín, J.L. Segura, C. Seoane, E. Ortí,
P. Viruela, R. Viruela, A. Albert,
F. Cano, J. Vidal-Cancedo, C. Rovira, and J. Veciana.
Synthesis, characterization, and theoretical study of
sulfur-containing donor-acceptor DCNQI derivatives with photoinduced
intramolecular electron transfer.
J. Org. Chem., 61:3041-3054, 1996.
- 15
-
M. Merchán, R. González, and B. Roos.
A theoretical determination of the electronic spectrum of
methylenecyclopropene.
Theor. Chim. Acta, 94:143-154, 1996.
- 16
-
M. Merchán, R. Pou, and B. Roos.
A theoretical study of the dissociation energy of Ni
. A case
of broken symmetry.
Chem. Phys. Letters, 252:405-414, 1996.
- 17
-
M. Merchán, B. Roos, R. McDiarmid, and X. Xing.
A combined theoretical and experimental determination of the
electronic spectrum of acetone.
J. Chem. Phys., 104:1791-1804, 1996.
- 18
-
V. Moliner, J. Andrés, A. Arnau, E. Silla, and
I. Tuñón.
Rotational constants and dipole moments of interstellar polyynes: A
comparative mp2 and density functional (bp86) study.
Chem. Phys., 206:57-61, 1996.
- 19
-
E. Ortí, R. Crespo, C. Piqueras, and F. Tomás.
Theoretical determination of the molecular and solid-state electronic
structures of phthalocyanine and largely extenden phthalocyanine
macrocycles.
J. Mater. Chem., 6:1751-1761, 1996.
- 20
-
E. Ortí, R. Viruela, and P. Viruela.
Influence of benzoannulation on the molecular and electronic
structures of tetracyanoquinodimethanes.
J. Phys. Chem., 100:6138-6146, 1996.
- 21
-
J. Pitarch, V. Moliner, J.L. Pascual-Ahuir, E. Silla, and
I. Tuñón.
Can hydrophobyc interactions be correctly reproduced by the continuum
models?
J. Phys. Chem., 100:9955-9959, 1996.
- 22
-
J. Pitarch Zorio.
Estudio teórico del proceso de transferencia de ion hidruro entre
la isoaloxacina y la 1,4-dihidronicotinamida, como sistemas modelos de
los
coenzimas fad y nadh.
Master's thesis, Facultad de Química, Universitat de València,
1996.
- 23
-
M. Rubio, M. Merchán, E. Ortí, and B. Roos.
A theoretical study of the electronic spectrum of terthiophene.
Chem. Phys. Letters, 248:321-328, 1996.
- 24
-
B. Roos, K. Andersson, M. P. Fülscher,
P. Malmqvist,
L. Serrano-Andrés, K. Pierloot, and M. Merchán.
Multiconfigurational Perturbation Theory: Applications in
Electronic Spectroscopy, pages 219-331.
New York, John Wiley & Sons, Inc., 1996.
- 25
-
I. Nebot-Gil, W. Díaz, Sánchez Marín J., and Maynau D.
Use of prallel computing to improve the accuracy of calculated
molecular properties.
In M. Bubak and Móscinski J., editors, Conference
Proceedings - SUP'EUR 96: High Performance Computing on IBM
Platforms,
pages 121-130. ACC CYFRONET-KRAKÓW, Kraków, Poland, 1996.
- 26
-
M. Rubio, E. Ortí, and J. Sánchez-Marín.
A study of coronene-coronene association using atom-atom pair
potentials.
Int. J. Quantum Chem., 57:567-573, 1996.
- 27
-
M. Rubio Mas.
Espectroscopia teórica de oligómeros de cadena corta de
polímeros orgánicos conjugados.
PhD thesis, Facultad de Química, Universitat de València, 1996.
- 28
-
L. Serrano, M.P. Fülscher, B. Roos, and
M. Merchán.
Theoretical study of the electronic spectrum of imidazole.
J. Phys. Chem., 100:6484-6491, 1996.
- 29
-
F.R. Tortonda, J.L. Pascual-Ahuir, E. Silla, and
I. Tuñón.
Why is glycine a zwitterion in aqueous solution?. a theoretical study
of solvent stabilising factors.
Chem. Phys. Letters, 260:21-26, 1996.
- 30
-
I. Tuñón, M.T.C. Martins-Costa, C. Millot, M.F.
Ruiz-López, and
J. L. Rivail.
A coupled density functional molecular mechanics monte carlo
simulation method: The water molecule in liquid water.
J. Comput. Chem., 17:19-29, 1996.
- 31
-
I. Tuñón, M. F. Ruiz-López, D. Rinaldi, and
J. Bertrán.
Computation of hydration free energies using a parametrized continuum
model: Study of equilibrium geometries and reactive processes in water
solution.
J. Comput. Chem., 17:148-155, 1996.
- 32
-
I. Tuñón, F.R. Tortonda, J. L. Pascual-Ahuir, and
E. Silla.
Correlation effects in proton transfer reactions in solution.
J. Mol. Struc. (Theochem), 371:117-121, 1996.
- 33
-
L. Yamin, C. Ponce, M. Estrada, and F. Tomás.
Protonation and deprotonation of hydroxamic acids. An MO ab
initio study.
J. Mol. Struc. (Theochem), 360:109-117, 1996.
- 34
-
J. Andrés, V. Moliner, J. Krechl, and E. Silla.
Transition state structures for the molecular mechanism of lactate
dehydrogenase enzyme.
J. Chem. Soc. Perkin Trans. 2, pages 1551-1558, 1995.
- 35
-
A. Arnau, I. Tuñón, and E. Silla.
The discovery of the chemistry among the stars.
J. Chem. Ed., 72:776-781, 1995.
- 36
-
A. Batsanov, M. Bryce, J. Heaton, J. Moore,
P. Skabara, A.K. Howard, E. Ortí,
P. Viruela-Martín, and R. Viruela-Martín.
New functionalized tetrathiafulvalenes: X-Ray crystal structures
and physico-chemical properties of TTF-C(O)NME
and
TTF-C(O)-O-C 
H 
: A joint
experimental and theoretical study.
J. Mater. Chem., 5:1689-1696, 1995.
- 37
-
M. Boronat, R. Viruela-Martín, and E. Ortí.
Electronic structure of novel phthalocynine analogues containing the
1,2,4-triazole unit.
Synt. Met., 71:2291-2292, 1995.
- 38
-
A. Corma, G. Sastre, and P.M. Viruela-Martín.
A quantum-chem. study of para/ortho-toluene alkylation by adsorbed
methoxy species on zeolites.
J. Mol. Catal. A: Chem., 100:75-85, 1995.
- 39
-
R. Crespo, M. C. Piqueras, and F. Tomás-Vert.
Theoretical analysis of electronic absorption in organopolysilanes.
pages 156-163. Royal Society Chemistry, Cambridge, 1995.
- 40
-
C. López-Mejía.
Representación gráfica tridimensional de estructuras
moleculares generadas por GEPOL.
Master's thesis, Facultad de Informática, Universidad
Politécnica de Valencia, 1995.
- 41
-
B. Llescas, N. Martín, J.L. Segura, C. Seoane, and
E. Ortí.
6,11-Bis(dicyanomethylene)-12-methylbenzo(b)phenoxazine as novel
donor-acceptor systems.
J. Mater. Chem., 5:1563-1570, 1995.
- 42
-
B. Llescas, N. Martín, J.L. Segura, C. Seoane,
E. Ortí, P. Viruela-Martín,
and R. Viruela-Martín.
Synthesis and characterization of novel Donor-Acceptor
naphthoquinone derivatives with photoinduced charge-transfer properties.
A
joint experimental and theroretical study.
J. Org. Chem., 60:5643-5650, 1995.
- 43
-
A. Luna, M. Merchán, and B. O. Roos.
A theoretical analysis of the lowest excited states in HNO/NOH and
HPO/POH.
Chem. Phys., 196:437-445, 1995.
- 44
-
N. Martín, J.L. Segura, C. Seoane, P. de la Cruz,
F. Langa, E. Ortí,
P. Viruela-Martín, and R. Viruela-Martín.
Synthesis and characterization of
11,11,12,12-tetracyano-1,4-anthraquinodimethanes (1,4-TCAQ's): Novel
electron acceptors with photoinduced charge-transfer propierties.
J. Org. Chem., 60:4077-4084, 1995.
- 45
-
M. Merchán and B. O. Roos.
A theoretical determination of the electronic spectrum of
formaldehyde.
Theor. Chim. Acta, 92:227-239, 1995.
- 46
-
I. Nebot-Gil, J. Sánchez-Marín, J.L. Heully, J.P. Malrieu,
and
D. Maynau.
Eigenvalue problem formulation of coupled-cluster expansions through
intermediate hamiltonians.
Chem. Phys. Letters, 234:45-49, 1995.
- 47
-
I. Nebot-Gil, J. Sánchez-Marín, J.P. Malrieu, J.L. Heully,
and
D. Maynau.
Self-consistent intermediate hamiltonians: A coupled cluster type
formulation of the singles and doubles configuration interaction matrix
dressing.
J. Chem. Phys., 103:2576-2588, 1995.
- 48
-
E. Ortí, P. Viruela-Martín, J. Sánchez, and
F. Tomás-Vert.
Ab initio determination of the geometric structure and internal
rotation potential of 2,2-bithiophene.
J. Phys. Chem., 99:4955-4963, 1995.
- 49
-
E. Ortí, R. Viruela-Martín, and P. Viruela-Martín.
A theoretical study of the molecular and electronic structure of
benzoannulated tetracyanoquinodimethanes.
J. Mater. Chem., 5:1697-1705, 1995.
- 50
-
M. C. Piqueras, R. Crespo, and F. Tomás-Vert.
Modulation of the electronic properties of conjugated polymers
through design of polymer backbone.
J. Mol. Struc. (Theochem), 330:181-185, 1995.
- 51
-
M. C. Piqueras, R. Crespo, and F. Tomás-Vert.
Electronic structure and bonding in Si
.
J. Mol. Struc. (Theochem), 300:177-180, 1995.
- 52
-
R. Pou-Amérigo.
Construcción, calibrado y aplicaciones de conjuntos de base
de orbitales naturales atómicos para los metales de la primera
serie de
transición.
PhD thesis, Facultad de Química, Universitat de València, 1995.
- 53
-
R. Pou-Amérigo, M. Merchán, I. Nebot-Gil,
P. Widmark, and B. O.
Roos.
Density matrix averaged atomic orbital (ANO) basis sets for
correlated molecular wave functions. III. First row transition metal
atoms.
Theor. Chim. Acta, 92:149-181, 1995.
- 54
-
B. O. Roos, M. Fülscher, P. Malmqvist,
M. Merchán, and
L. Serrano-Andrés.
Theoretical studies of the electronic spectra of organic molecules.
pages 357-438. Dordrecht, Kluwer Academic Publishers, 1995.
- 55
-
M. Rubio, M. Merchán, and E. Ortí.
The internal rotational barrier of biphenyl studied with
multiconfigurational second-order perturbation theory, (CASPT2).
Theor. Chim. Acta, 91:17-29, 1995.
- 56
-
M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
A theoretical study of the electronic spectrum of bithiophene.
J. Chem. Phys., 102:3580-3586, 1995.
- 57
-
M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
A theoretical study of the electronic spectrum of biphenyl.
Chem. Phys., 234:373-381, 1995.
- 58
-
M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
Theoretical study of the electronic spectra of the biphenyl cation
and anion.
J. Phys. Chem., 99:14980-14987, 1995.
- 59
-
M. Rubio, J. Sánchez, and E. Ortí.
Theoretical description of the fluoranthene-fluoranthene association
using atom-atom pair potentials.
Synt. Met., 71:2081-2082, 1995.
- 60
-
J. Sánchez-Marín, I. Nebot-Gil, D. Maynau, and J.P.
Malrieu.
Totally dressed SDCI calcultations: An application to HF and
F .
Theor. Chim. Acta, 92:241-252, 1995.
- 61
-
G. I. Sastre-Navarro.
Catálisis ácida sobre zeolitas en reacciones con control
orbital.
PhD thesis, Facultad de Química, Universitat de València, 1995.
- 62
-
L. Serrano-Andrés, M. Merchán, B. O. Roos, and
R. Lindh.
Theoretical study of the internal charge transfer in
aminobenzonitriles.
J. Am. Chem. Soc., 117:3189-3204, 1995.
- 63
-
R. Tortonda, J.L. Pascual-Ahuir, E. Silla, and
I. Tuñón.
Solvent effects on the thermodynamics and kinetics of the proton
transfer between hydronium ion and ammonia. A theoretical study using the
continuum and the discrete models.
J. Phys. Chem., 99:12525-12528, 1995.
- 64
-
I. Tuñón, M. T. C. Martins-Costa, C. Millot,
and M. F. Ruiz-López.
Coupled density functional/molecular mechanics Monte Carlo
simulations of ions in water. The bromide ion.
Chem. Phys. Letters, 241:450-456, 1995.
- 65
-
I. Tuñón, M. T. C. Martins-Costa, C. Millot,
and M. F. Ruiz-López.
A hybrid density functional-classical molecular dynamics simulation
of a water molecule in liquid water.
J. Mol. Model., 1:196-201, 1995.
- 66
-
I. Tuñón, D. Rinaldi, M. F. Ruiz-López, and
J. L. Rivail.
Hydroxide ion in liquid water: structure, energetics, and proton
transfer using a mixed discrete-continuum ab-initio model.
J. Phys. Chem., 99:3798-3805, 1995.
- 67
-
P. Viruela-Martín, R. Viruela-Martín, and E. Ortí.
Influence of nitrogen substitution on the electronic band structure
of poly(peri-naphthalene).
Synt. Met., 69:705-706, 1995.
- 68
-
R. Viruela-Martín, P. Viruela-Martín, E. Ortí, and
N. Martin.
Molecular and electronic structure of a largely extended
tetracyanoquinodimethane.
Synt. Met., 70:1031-1032, 1995.
- 69
-
C.M. Zicovich-Wilson, P. Viruela-Martín, and A. Corma.
Formation of surface methoxy groups on H-Zeolites from methanol.
A quantum chemical study.
J. Phys. Chem., 99:13224-13231, 1995.
- 70
-
J. Andrés, S. Bohm, V. Moliner, E. Silla, and
I. Tuñón.
A theorethical study on stationary structures for the addition of
azide anion to tetrafuranosides: Modelling the kinetic and thermodynamic
controls by solvent effects.
J. Phys. Chem., 98:6955-6960, 1994.
- 71
-
J. Andrés, V. Moliner, J. Krechl, and E. Silla.
Comparison of several semiempirical and ab initio methods for
transition state structure characterizarion. Addition of CO to
CH
NHCONH .
J. Phys. Chem., 98:3664-3668, 1994.
- 72
-
P. Bando, N. Martin, J. L. Segura, C. Seoane,
E. Ortí, P. Viruela-Martín,
R. Viruela-Martín, A. Albert, and F. H. Cano.
Single-component donor-acceptor organic semiconductors derived from
TCNQ.
J. Org. Chem., 59:4618-4629, 1994.
- 73
-
M. Cantos, M. Merchán, F. Tomás-Vert, and
B. O. Roos.
A theoretical study of the geometry and electronic spectra of
dioxirane, dioxymethane and its anion.
Chem. Phys. Letters, 229:181, 1994.
- 74
-
J. Catalán, J. C. del Valle, R. Claramunt,
G. Boller, J. Laynez,
J. Gómez, P. Jiménez, F. Tomás-Vert, and
J. Elguero.
Acidity and basicity of indazole and its N-methyl derivatives in
the ground and in the excited state.
J. Phys. Chem., 98:10606-10612, 1994.
- 75
-
A. Corma, F. Llopis, P. Viruela-Martín, and
C. Zicovich-Wilson.
Acid softness and hardness in large-Pore Zeolites as a deteminant
parameter to control selectivity in orbital-controlled reactions.
J. Am. Chem. Soc., 116:134-142, 1994.
- 76
-
A. Corma, G. Sastre, and P. Viruela-Martín.
Quantum-chemistry calculations of surface complex and orbital control
in para/ortho toluene alkylation catalyzed by big pore zeolites.
volume 84 of Studies in Surface Science and Catalysis, pages
2171-2178. 1994.
- 77
-
R. Crespo.
Polímeros conductores de la electricidad. Derivados del
polisilano.
PhD thesis, Facultat de Química, Universitat de València, 1994.
- 78
-
R. Crespo, M. C. Piqueras, and F. Tomás-Vert.
Theoretical study of the effect of substituent and backbone
conformation on the electronic properties of symmetrically substituted
poly(di-n-alkylsilanes).
J. Chem. Phys., 100:6953-6960, 1994.
- 79
-
R. D. Enriz, E. A. Jáuregui, and F. Tomás-Vert.
Calculation of tautomer preference for rigid imidazole derivatives.
J. Mol. Struc. (THEOCHEM), 306:115-122, 1994.
- 80
-
M. González, P. de Miguel, N. Martí, J. L.
Segura, C. Seoane, E. Ortí,
R. Viruela-Martín, and P. Viruela-Martín.
The first sulfur-containing twin-DCNQI-type acceptor.
Adv. Mater., 6:765-768, 1994.
- 81
-
R. González-Luque, M. Merchán, and B. O. Roos.
A theoretical determination of the dissociation energy of the nitric
oxide dimer.
Theor. Chim. Acta, 88:425, 1994.
- 82
-
H. Koch, R. Kobayashi, A. Sánchez de Merás,
and P. Jørgensen.
Calculation of size-intensive transition moments from the coupled
cluster singles and doubles linear response function.
J. Chem. Phys., 100:4393-4400, 1994.
- 83
-
J. P. Malrieu, I. Nebot-Gil, and J. Sánchez-Marín.
Elementary presentations of self-consistent intermediate
Hamiltonians and proposal of two totally dressed singles and doubles
configuration interaction methods.
J. Chem. Phys., 100:1440-1449, 1994.
- 84
-
M. Merchán, E. Ortí, and B. O. Roos.
Ground-state free base porphin: C
or D 
symmetry?. A theoretical contribution.
Chem. Phys. Letters, 221:136, 1994.
- 85
-
M. Merchán, E. Ortí, and B. O. Roos.
Theoretical determination of the electronic spectrum of free base of
porphin.
Chem. Phys. Letters, 226:27, 1994.
- 86
-
R. Moreno, E. Silla, I. Tuñón, and A. Arnau.
Ab initio rotational constants of the nitriles derived from
cyanodiacetylene (HC CN).
Astrophys. J., 437:532-539, 1994.
- 87
-
E. Ortí.
Electronic structure of phthalocyanine and phthalocyanine analogues.
In Nuevos Materiales Orgánicos, pages 115-143. Universidad
Complutense de Madrid, Madrid, 1994.
- 88
-
J. L. Pascual-Ahuir, E. Silla, and I. Tuñón.
Gepol: An improved description of molecular surfaces III. A new
algorithm for the computation of the solvent-excluding surface.
J. Comput. Chem., 15:1127-38, 1994.
- 89
-
J. L. Pascual-Ahuir, E. Silla, and I. Tuñón.
GEPOL93: Area and volume of molecules.
QCPE Bull., 14:14, 1994.
- 90
-
M. C. Piqueras.
Caracterización de la estructura electrónica de
polímeros conductores de electricidad derivados de los
poli(heteroarilenos
vinilenos).
PhD thesis, Facultat de Química, Universitat de València, 1994.
- 91
-
R. Pou-Amérigo, M. Merchán, I. Nebot-Gil,
P.-Å. Malmqvist, and
B. O. Roos.
The chemical bonds in CuH, Cu , NiH, and Ni studied with
multiconfigurational second order perturbation theory.
J. Chem. Phys., 101:4893, 1994.
- 92
-
F. Rajadell, J. Planelles, F. Tomás-Vert,
G. Asensio, M. Miranda, and
M. Sabater.
Competition between decarbosylation and isomerization in the
C H
O energy
surface. Justifications of the experimental
results by molecular orbital calculations on the solvated ions.
J. Phys. Org. Chem., 7:221-226, 1994.
- 93
-
B. O. Roos, M. P. Fülscher, P. Å. Malmqvist,
M. Merchán, and
L. Serrano-Andrés.
Theoretical studies of electronic spectra of organic molecules.
In S. R. Langhoff, editor, Quantum Mechanical Electronic
Structure Calculations with Chemical Accuracy, Dordrecht, 1994.
Kluwer.
- 94
-
B. O. Roos, M. Merchán, R. McDiarmid, and X. Xing.
Theoretical and experimental determination of the electronic spectrum
of norbornadiene.
J. Am. Chem. Soc., 116:5927, 1994.
- 95
-
M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
A theoretical study of the electronic spectrum of naphthalene.
Chem. Phys., 179:395, 1994.
- 96
-
M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
A theoretical study of the electronic spectrum of naphthalene.
Chem. Phys., 179:395-409, 1994.
- 97
-
L. Serrano-Andrés.
Estudio teórico del espectro electrónico de sistemas
orgánicos.
PhD thesis, Facultat de Química, Universitat de València, 1994.
- 98
-
L. Serrano-Andrés, B. O. Roos, and M. Merchán.
Theoretical study of the electronic spectra of
cis-1,3,5-hexatriene and cis-1,3- butadiene.
Theor. Chim. Acta, 87:387, 1994.
- 99
-
F. Tomás-Vert, J. Catalán, P. Pérez, and
J. Elguero.
Influence of lone pair repulsion vs resonance energy on the relative
stabilities of molecular structures: A theoretical approach to the
equilibrium between 1H- and 2H-Benzotriazole tautomers.
J. Org. Chem., 94:2799-2802, 1994.
- 100
-
I. Tuñón, E. Silla, and J. Bertrán.
Transition structures of Friedel Crafts reaction in solution.
J. Chem. Soc. Faraday Trans., 90:1757-1761, 1994.
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I. Tuñón, E. Silla, and J. L. Pascual-Ahuir.
Evaluation of transfer free energies.
J. Phys. Chem., 98:377-379, 1994.
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P. Viruela-Martín, R. Viruela-Martín, F. Tomás-Vert,
and N. S.
Nudelman.
Theoretical studies of chemical interactions. Ab initio
calculations on lithium dialkylamides and their carbonylation reactions.
J. Am. Chem. Soc., 116:10110-10116, 1994.
- 103
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C. Zicovich-Wilson.
Interacciones covalentes en reacciones catalizadas por zeolitas
ácidas.
PhD thesis, Facultat de Química, Universitat de València, 1994.
- 104
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C. Zicovich-Wilson, A. Corma, and P. Viruela-Martín.
Electronic confinement of molecules in microscopic pores. A new
concept which contributes to explain the catalytic activity of Zeolites.
J. Phys. Chem., 98:10863-10870, 1994.
- 105
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C. Zicovich-Wilson and P. Viruela-Martín.
Orbital-controlled reactions catalysed by Zeolites: Electrophilic
alkylation of aromatics.
J. Phys. Org. Chem., 7:364-370, 1994.
- 106
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I. Garía-Cuesta, A. Sánchez de Merás, and
I. Nebot-Gil.
Reply to comment on ``A MRCI PS and CASSCF study of the ground state
MgO dissociations energy''.
Chem. Phys. Letters, 205:484-486, 1993.
- 107
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J. Andrés, V. Moliner, J. Krechl, and E. Silla.
A theoretical study of the effect of basis set on stationary
structures for the addition of carbon dioxide to methylamine: A relation
among geometries, energy status, and electronic structures.
Int. J. Quantum Chem., 45:433-444, 1993.
- 108
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J. Andrés, V. Moliner, J. Krechl, and E. Silla.
A theoretical study of the addition mechanism of carbon dioxide to
methylamine. Modelling CO -Biotine fixation.
J. Chem. Soc. Perkin Trans II, 2:521-3, 1993.
- 109
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J. Andrés, V. Moliner, K. Krechl, and E. Silla.
A PM3 quantum chemical study of the pyruvate reduction mechanism
catalyzed by lactate dehydrogenase.
Bioorg. Chem., 21:260-274, 1993.
- 110
-
A. Arnau, E. Silla, and I. Tuñón.
Calculated rotational constants of interstellar species:
Hydrogenated derivatives of HCN and HC N.
Astropys. J. Suppl. S., 88:595-609, 1993.
- 111
-
A. Arnau, E. Silla, and I. Tuñón.
Ab initio rotational constants of isocyanopolyynes.
Astropys. J., 415:L151-55, 1993.
- 112
-
A. Arnau, E. Silla, and I. Tuñón.
Ab initio rotational constants of interstellar species:
Cyanoacetylene hydrogenated derivatives.
Int. J. Quantum Chem., 46:231-8, 1993.
- 113
-
M. Boronat.
Estudi químic-cuantic de l'estructura molecular i electrònica del
porficé.
Master's thesis, Facultat de Química , Universitat de València,
1993.
- 114
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R. Crespo, M. C. Piqueras, E. Ortí, and
F. Tomás-Vert.
Theoretical study on the effect of backbone conformation on the
electyronic structure of Poly(DI-N-Butylsilane).
Synt. Met., 55-57:4425-4430, 1993.
- 115
-
R. Crespo, M. C. Piqueras, E. Ortí, and
F. Tomás-Vert.
Theoretical investigation on the effects of methyl substitution on
the electronic properties of polysilane.
Synt. Met., 54:173-179, 1993.
- 116
-
R. Crespo, M. C. Piqueras, E. Ortí, and
F. Tomás-Vert.
VEH electronic band structure of poly(phenylsilane).
Synt. Met., 61:107-111, 1993.
- 117
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L. Eberson, R. González-Luque, J. Lorentzon,
M. Merchán, and B. O.
Roos.
Ab initio calculation of inner-sphere reorganization energies of
inorganic redox couples.
J. Am. Chem. Soc., 115:2898, 1993.
- 118
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L. Eberson, M.P Hartshorn, F. Radner, M. Merchán, and
B. O. Roos.
Photochemical nitration by tetranitromethane. III. On the
anomalous nitration and oxidative substitution of dibenzofuran and a
novel
test of the Shaik-Pross model of radical cation reactivity.
Acta Chem. Scand., 47:176, 1993.
- 119
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R. D. Enriz, M. R. Estrada, E. A. Jauregui, C. A.
Ponce, and
F. Tomás-Vert.
Theoretical study of selective H receptor antagonist of
histamine.
J. Mol. Struc. (THEOCHEM), 280:5-15, 1993.
- 120
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I. García-Cuesta, A. Sánchez de Merás, and
I. Nebot-Gil.
Theoretical study of acetylene- and ethylene-palladium complexes.
Mol. Phys., 78:1449-1460, 1993.
- 121
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I. García-Cuesta, A. Sánchez de Merás, and
I. Nebot-Gil.
Binding and isomerization energies for the Cu/CN and Cu(I)/CN
interactions.
Chem. Phys., 170:1-9, 1993.
- 122
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I. García-Cuesta, L. Serrano-Andrés, A. Sánchez
de Merás, and
I. Nebot-Gil.
Dissociation energies within selected configuration interaction and
perturbation theory.
J. Mol. Struc.(THEOCHEM), 208:181-190, 1993.
- 123
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R. González-Luque, M. Merchán, P. Borowski, and
B. O. Roos.
On the theoretical determination of the electron affinity of ozone.
Theor. Chim. Acta, 86:467, 1993.
- 124
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R. González-Luque, M. Merchán, M. P.
Fülscher, and B. O. Roos.
An ab initio study of the electron affinity of O .
Chem. Phys. Letters, 204:323, 1993.
- 125
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R. González-Luque, M. Merchán, and B. O. Roos.
A theoretical study of the collinear reaction F + H
HF + H using multiconfigurational second-order
perturbation
theory (CASPT2).
Chem. Phys., 171:107, 1993.
- 126
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R. Moreno.
Cálculos ab initio de constantes rotacionales de especies de
interés en astroquímica: H
C CN.
Master's thesis, Facultat de Química, Universitat de València,
1993.
- 127
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E. Ortí, R. Crespo, M. C. Piqueras,
F. Tomás-Vert, and J. L. Brédas.
Electronic structure of polysilanes: Influence of substituion and
conformation.
Synt. Met., 55-57:4419-4424, 1993.
- 128
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E. Ortí, R. Crespo, M. C. Piqueras, P. M.
Viruela-Martín, and
F. Tomás-Vert.
Theoretical calculations on the valence electronic structure of
naphthalocyanine: Comparison with experimental photoemission data.
Synt. Met., 55-57:4513-4518, 1993.
- 129
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E. Ortí, M. C. Piqueras, R. Crespo, and
F. Tomás-Vert.
Influence of structural isomerism on the electronic properties of
extended phthalocyanines.
Mol. Cryst. Liq. Cryst, 234:241-246, 1993.
- 130
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E. Ortí, M. C. Piqueras, R. Crespo, and
F. Tomás-Vert.
Theoretical characterization of the electronic propertiers of
unsymmetrical phthalocyanine analogues.
Synt. Met., 55-57:4519-4524, 1993.
- 131
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M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
AM1 prediction of the equilibrium geometry of Si .
Chem. Phys. Letters, 213:509-513, 1993.
- 132
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M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
Structural and electronic properties of oligomeric heteroarylene
vinylenes: A theoretical approach.
Mol. Cryst. Liq. Cryst, 263:219-224, 1993.
- 133
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M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
Theoretial search for low-band-gap vinylene linked polymers:
Heteroarylene vinylene copolymers.
Synt. Met., 55-57:4565-4571, 1993.
- 134
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M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
Electronic properties of poly(pyrrylene vinylenes): A theoretical
approach.
Synt. Met., 54:181-186, 1993.
- 135
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M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
VEH eletronic structure of Si .
Synt. Met., 61:155-158, 1993.
- 136
-
M. C. Piqueras, R. Crespo, E. Ortí, and
F. Tomás-Vert.
Evolution of the electronic properties of graded poly(thienylene
vinylene)-poly(pyrrylene vinylene) mixed copolymers.
Synt. Met., 61:151-154, 1993.
- 137
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B. O. Roos, L. Serrano-Andrés, and M. Merchán.
Multiconfigurational second order perturbation theory applied to the
calculation of electronic spectra of conjugated systems.
Pure & Appl. Chem., 65:1693-1698, 1993.
- 138
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M. Rubio, F. Torrens, and J. Sánchez-Marín.
Are most of the stationary points in a molecular association minima?
Application of Fraga's potential to benzene-benzene.
J. Comput. Chem., 14:647-654, 1993.
- 139
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J. Sánchez-Marín, D. Maynau, and J. P. Malrieu.
Adding the linked contributions of Triples and Quadruples to a
Size-Consistent Singles and Doubles CI.
Theor. Chim. Acta, 87:107-127, 1993.
- 140
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L. Serrano-Andrés, R. Lindh, B. O. Roos, and
M. Merchán.
Theoretical study of the electronic spectrum of
all-trans-1,3,5,7- octatetraene.
J. Phys. Chem., 97:9360, 1993.
- 141
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L. Serrano-Andrés, M. Merchán, M. Fülscher,
and B. O. Roos.
A theoretical study of the electronic spectrum of thiophene.
Chem. Phys. Letters, 211:125, 1993.
- 142
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L. Serrano-Andrés, M. Merchán, I. Nebot-Gil,
R. Lindh, and B. O.
Roos.
Towards an accurate molecular orbital theory for excited states:
Ethene, butadiene, and hexatriene.
J. Chem. Phys., 98:3151, 1993.
- 143
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L. Serrano-Andrés, M. Merchán, I. Nebot-Gil,
B. O. Roos, and M. P.
Fülscher.
Theoretical study of the electronic spectra of cyclopentadiene,
pyrrole, and furan.
J. Am. Chem. Soc., 115:6184, 1993.
- 144
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R. Tortonda, J. L. Pascual-Ahuir, E. Silla, and
I. Tuñón.
Proton transfer between water molecules. A theoretical study of
solvent effects using the continuum and the discrete-continuum models.
J. Phys. Chem., 97:1187-1191, 1993.
- 145
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I. Tuñón.
Estudio de los Efectos del Medio sobre Sistemas de Interés
Químico: Aplicación de Modelos de Cavidad.
PhD thesis, Facultat de Química, Universitat de València, 1993.
- 146
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I. Tuñón, E. Silla, and J. Bertrán.
Proton solvation in liquid water. An ab initio study using the
continuum model.
J. Phys. Chem., 97:5547-52, 1993.
- 147
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I. Tuñón, E. Silla, and J. L. Pascual-Ahuir.
A theoretical study of the inversion of the alcohols acidity scale in
aqueous solution. Towards an interpretation of the acid-base behaviour of
organic compounds in solution.
J. Am. Chem. Soc., 115:2226-30, 1993.
- 148
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I. Tuñón, E. Silla, and J. L. Pascual-Ahuir.
Continuum uniform approach calculations of the solubility of
hydrocarbons in water.
Chem. Phys. Letters, 203:289-94, 1993.
- 149
-
P. Viruela-Martín, R. Viruela-Martín, and E. Ortí.
Geometric and electronic structure of dithiapyranylidine: Evolution
upon oxidation.
Synt. Met., 55-57:4572-4578, 1993.
- 150
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P. Viruela-Martín, R. Viruela-Martín, F. Tomás-Vert,
and E. Ortí.
Valence electronic stucture of c : Theoretical analysis of
photoemission data.
Synt. Met., 55-57:3246-3251, 1993.
- 151
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P. Viruela-Martín, C. M. Zicovich-Wilson, and A. Corma.
Ab initio molecular orbital calcularions of the protonation reaction
of propylene and isobutene by acidic OH groups of isomorphously
substituted
Zeolites.
J. Phys. Chem., 97:13713-13719, 1993.
- 152
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J. Andrés, A. Beltrán, M. Carda, J. Krechl,
and E. Silla.
Amidine decomposition mechanism.
J. Mol. Struc. (THEOCHEM), 254:465-472, 1992.
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A. Arnau and E. Silla.
Química entre las estrellas.
Mundo Científico, 121:108-118, 1992.
- 154
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A. Corma, G. Sastre, R. Viruela-Martín, and
C. Zicovich-Wilson.
Molecular orbital calculation of the soft-Hard acidity of zeolites
and its catalytic implications.
J. Catal., 136:521-530, 1992.
- 155
-
R. Crespo.
Parametrización del método ab initio VEH para el
cálculo de sistemas poliméricos derivados del silicio.
Master's thesis, Facultat de Química, Universitat de València,
1992.
- 156
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I. García-Cuesta.
Análisis metodológico de la interacción
metal-molécula.
PhD thesis, Facultat de Química, Universitat de València, 1992.
- 157
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I. García-Cuesta, L. Serrano-Andrés, A. Sánchez
de Merás, and
I. Nebot-Gil.
Theoretical spectroscopic parameters of the alkali monofluorides
LiF, NaF and KF.
Chem. Phys. Letters, 199:535-544, 1992.
- 158
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R. González-Luque, M. Merchán, and B. O. Roos.
A restricted active space SCF study of the lifetime of the
A
state of SH .
Mol. Phys., 76:201, 1992.
- 159
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E. Ortí and J. L. Brédas.
Photoelectron spectra of phthalocyanine thin films: A valence band
theoretical interpretation.
J. Am. Chem. Soc., 114:8669-8675, 1992.
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E. Ortí, R. Crespo, and M. C. Piqueras.
Theoretical investigation of the electronic properties of
poly(thienylene vinylenes) and poly(furylene vinylenes).
J. Mol. Struc. (THEOCHEM), 254:243-251, 1992.
- 161
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E. Ortí and J. Planelles.
A revision of the paper ``Grid of Expressions Related to the
Einstein Coefficients''.
J. Chem. Ed., 69:685-686, 1992.
- 162
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E. Ortí, R. Viruela-Martín, J. L Brédas, and
J. J. Pireaux.
Valence electronic structure of PMMA: Theoretical analysis of
experimental XPS data.
In J. L. Brédas J. J. Pireaux and
P. Bertran, editors,
Polymer-Solid Interfaces, pages 325-336. Adam Hilger, Bristol, 1992.
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J. L. Pascual-Ahuir, E. Silla, and I. Tuñón.
QCPE Program no. 554. Gepol92: Area and volume of molecules.
QCPE Bull., 12:63-64, 1992.
- 164
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R. Pou-Amérigo.
Estudio CASSCF de la estructura electrónica y moleculardel
CuO .
Master's thesis, Facultat de Química, Universitat de València,
1992.
- 165
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J. Rodriguez, J. Sánchez-Marín, F. Torrens, and
F. Ruette.
Molecular aggregation of polycyclic aromatic hydrocarbons. A
theoretical modelling of coronene aggregation.
J. Mol. Struc. (THEOCHEM), 254:429-441, 1992.
- 166
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M. Rubio.
Interacciones moleculares en sistemas planos deslocalizados. Nuevas
aportaciones y resultados.
Master's thesis, Facultat de Química, Universitat de València,
1992.
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J. Sánchez-Marín and I. Nebot-Gil.
Intermolecular potentials.
In S. Fraga, editor, Computational Chemistry : Interactions
and Reactivity, volume 77 A of Studies in Physical and
Theoretical
Chemistry, pages 651-69. Elsevier, Edmondton, 1992.
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L. Serrano-Andrés, A. Sánchez de Merás,
R. Pou-Amérigo, and
I. Nebot-Gil.
A multiconfigurational study of low-lying electronic states of KO.
Chem. Phys., 162:321-334, 1992.
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L. Serrano-Andrés, A. Sánchez de Merás,
R. Pou-Amérigo, and
I. Nebot-Gil.
MCSCF determination of the KO molecule ground state. CAS and
basis set dependence.
J. Mol. Struc. (THEOCHEM), 254:229-242, 1992.
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L. Serrano-Andrés, J. Sánchez-Marín, and
I. Nebot-Gil.
Theoretical study of the low-lying states of trans-1,3-butadiene.
J. Chem. Phys., 97:7499-7506, 1992.
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E. Silla, I. Tuñón, F. Villar, and J. L.
Pascual-Ahuir.
Molecular surface calculations on organic compounds. Molecular
area-aqueous solubility relationships.
J. Mol. Struc. (THEOCHEM), 254:369-377, 1992.
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F. Torrens, M. Ruiz-López, C. Cativiela, J. I.
García, and J. A. Mayoral.
Conformational aspects of some asymmetric Diels-Alder reactions.
A molecular mechanics + polarization study.
Tetrahedron, 48:5209-5218, 1992.
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F. Torrens, C. Voisin, and J. L. Rivail.
Electric polarization in a force field for the study of dipeptide
models.
In R. Glowinski, editor, Proceedings of the 10th International
Conference on Computing Methods in Applied Sciences and
Engineering, pages
249-258. Nova Science Publishers, New York, 1992.
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I. Tuñón, E. Silla, and J. L. Pascual-Ahuir.
Molecular surface area and hydrophobic effect.
Protein Engineering, 5:715-716, 1992.
- 175
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I. Tuñón, E. Silla, and J. Tomasi.
Methylamines basicity calculations. In vacuo and in solution
comparative analysis.
J. Phys. Chem., 96:9043-9048, 1992.
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N. Ueno, Y. Kobayashi, T. Sekiguchi, H. Ikeura,
K. Sugita, K. Honma, K. Tanaka,
E. Ortí, and R. Viruela-Martín.
Valence bands of poly(methylmethacrylate) and photon emission in
vacuum ultraviolet region.
J. Appl. Phys., 72:5423-5428, 1992.
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R. Viruela-Martín, P. M. Viruela-Martín, and E. Ortí.
Electronic structure of tetraphenyldithiapyranylidene: A valence
effective Hamiltonian theoretical investigation.
J. Chem. Phys., 96:4474-4483, 1992.
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J. Andrés, J. Krechl, M. Carda, and E. Silla.
An ab initio study of the unimolecular decomposition mechanism of
formamide. 4-31g characterization of potential energy hypersurface.
Int. J. Quantum Chem., XL:127-137, 1991.
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J. Andrés, J. Krechl, and E. Silla.
Theoretical studies of substituent effects on stationary structures
of amidine decomposition.
J. Chem. Soc. Perkin Trans II, pages 539-542, 1991.
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A. Arnau and E. Silla.
Las grandes moléculas del gas interestelar.
Tribuna de Astronomía, 63:52-53, 1991.
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R. Crespo, M. C. Piqueras, and E. Ortí.
Electronic structure of polysilane oligomers.
Synt. Met., 41-43:3457-3462, 1991.
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I. García-Cuesta, A. M. Sánchez de Merás,
and I. Nebot-Gil.
A MRCI-PS and CASSCF study of the ground state MgO dissociation
energy.
Chem. Phys. Letters, 186:386-392, 1991.
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F. M. Floris, J. Tomasi, and J. L. Pascual-Ahuir.
Dispersion and repulsion contributions to the solvation energy:
Refinements to a simple computational model in the continuum
approximation.
J. Comput. Chem., 12:784-791, 1991.
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E. L. Mehler, J. L. Pascual-Ahuir, and H. Weinstein.
Strunctural dynamics of calmodulin and troponin c.
Protein Eng., 4:625-637, 1991.
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A. Sánchez de Merás, H. J. Jensen,
P. Jørgensen, and J. Olsen.
Restricted and complete active space multiconfiguration linear
response calculations of the polarizability of formamide and urea.
Chem. Phys. Letters, 186:379-385, 1991.
- 186
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M. Merchán, P.-Å. Malmqvist, and B. O. Roos.
A restricted active space (RAS)SCF study of the lifetime of the
A state of OH .
Theor. Chim. Acta, 79:81, 1991.
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M. Merchán and B. O. Roos.
The electron affinity of NH : A restricted
active-space SCF
multi-reference CI study.
Chem. Phys. Letters, 184:346, 1991.
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E. Ortí and J. L. Brédas.
Photoemission study of the copper/poly(ethyleneterephtalate)
interface.
Phys. Rev. B, 44:10815-10825, 1991.
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E. Ortí, R. Crespo, and M. C. Piqueras.
The influence of the conformation on the electronic properties of
polysilanes.
Synt. Met., 41-43:1575-1581, 1991.
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E. Ortí, R. Crespo, and M. C. Piqueras.
Band structure calculations on one-dimensional stacks of extended
phtalocyanine-based macrocycles.
Synt. Met., 41-43:2647-2652, 1991.
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E. Ortí, M. C. Piqueras, and R. Crespo.
Theoretical design of organic metals based on the phtalocyanine
macrocycle.
In Lower-Dimensional Systems and Molecular Electronic, pages
455-460. Plenum Press, New York, 1991.
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E. Ortí, M. C. Piqueras, R. Crespo, and
F. Tomás-Vert.
Theoretical characterization on the electronic structure of
poly(heteroaromatic vinylenes).
In Lower-Dimensional Systems and Molecular Electronic, pages
447-454. Plenum Press, New York, 1991.
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J. L. Pascual-Ahuir, E. L. Mehler, and H. Weinstein.
Calmodulin structure and function: implication of arginine in the
compaction related to ligand binding.
Mol. Eng., 1:231-247, 1991.
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M. C. Piqueras.
Descripción químico cuántica del isomerismo conformacional de
compuestos pentaheterocíclicos.
Master's thesis, Facultat de Química, Universitat de València,
1991.
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J. Planelles, C. Valdemoro, and J. Karwowski.
Matrix elements of spin adapted reduced hamiltonians.
Phys. Rev. A, 43:3392-3400, 1991.
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E. Silla, I. Tu nón, and J. L. Pascual-Ahuir.
Gepol: An improved description of molecular surfaces. ii. computing
the molecular area and volume.
J. Comput. Chem., 12:1077-1088, 1991.
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F. Tomás-Vert and J. Planelles.
Catálisis homogénea: alcanos en medios superácidos.
In Química Teórica. Vol III: Estructura, Interacciones y
Reactividad, pages 279-299. CSIC, Madrid, 1991.
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F. Tomás-Vert, C. A. Ponce, M. R. Estrada,
J. Silber, J. Singh, and
J. Anunciatta.
Experimental and theoretical studies on the electronic spectra of
indole-3-acetic acid and its anionic and protonated species.
J. Mol. Struc., 246:203-215, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Electrically conductive phtalocyanine assemblies. structural and
non-integer oxidation number considerations.
In R. M. Metzger, P. Day, and G. C. Papavassiliou, editors,
Lower-Dimensional Systems and Molecular Devices., volume 248 of
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ASI, Series B, pages 461-466. Plenum Press, New York, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Representación de propiedades moleculares en la didáctica de
la química.
In La Pedagogía Universitaria, pages 375-379. Horsori,
Barcelona, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Pair potential calculation of molecular association: a vectorized
version.
Comp. Phys. Comm., 66:341-362, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Calculation of geometrical descriptors and topological indices of
molecules. a vectorized program.
In M. Durand and F. El Dabaghi, editors, High Performance
Computing, pages 549-561. North-Holland, Amsterdam, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Improved AMYR program: An algorithm for the theoretical simulation
of molecular associations, including geometrical and topological
characterization of the dimers.
J. Mol. Graph., 9:254-256, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Vectorized TOPO program for the theoretical simulation of molecular
shape.
J. Chim. Phys., 88:2435-2441, 1991.
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F. Torrens, E. Ortí, and J. Sánchez-Marín.
Vectorized TOPO program for the theoretical simulation of molecular
shape.
In R. Lavery, J. L. Rivail, and J. Smith, editors,
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Theoretical determination of the geometric and electronic structures
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J. Chem. Phys., 97:8470-8480, 1991.
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Theoretical study of stationary structures of acetamidine
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Chem. Phys. Letters, 169:509-512, 1990.
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La química del medio interestelar.
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Medio Interestelar III. Tribuna de Astronomía, 56:18-22, 1990.
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Theoretical rotational constants of MeC N species.
Chem. Phys. Letters, 166:54-56, 1990.
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Electronic structure of processable conducting polymers.
Conj. Pol. Mat: Opp in elec., Optoelec., and mol. Elec., pages
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Discontinuity of valence CASSCF wave functions around weakly
avoided crossing between valence configurations.
Chem. Phys. Letters, 172:163-168, 1990.
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The use of polarized atomic orbitals in the initial guess in MCSCF
calculations.
J. Mol. Struct. (THEOCHEM), 208:1-6, 1990.
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Analysis of the CIPSI/DCCI approach to characterize the HF and
F single bond.
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On the dissociation energy of Cu and CuH using a
differential
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Chem. Phys., 148:69-76, 1990.
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Selected dissociation and Correlation-Consistent Configuration
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Estudi CI dels sistemes metall-Molecula.
PhD thesis, Facultad de Química, Universitat de València, 1990.
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J. P. Daudey.
Calculo de la energía de disociación en las moléculas:
Selección perturbacional de las configuraciones consistentes con la
distancia. Aportación pedagógica.
An. Fis. A, 86:85-90, 1990.
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Macrocycles as molecular units to build up electroresponsive
materials: A comparative theoretical investigation of the electronic and
optical properties of phthalocyanine and related systems.
Conj. Pol. Mat: Opp in elec., Optoelec., and mol. Elec., pages
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Electronic structure of phthalocyanines: Theoretical investigation
of the optical properties of phthalocyanine monomers, dimers, and
crystals.
J. Chem. Phys., 92:1228-1235, 1990.
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Valence electronic structure of polystyrenes with different
tacticities: How to go (or not to go) too far? A joint theoretical and
experimental approach.
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Influence of annelation on the electronic properties of
phthalocyanine macrocycles.
Chem. Mat., 2:110-116, 1990.
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J. L. Pascual-Ahuir, J. M. Andrés, and E. Silla.
Calculation of the relative basicities of methylamines in solution.
Chem. Phys. Letters, 169:297-300, 1990.
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GEPOL: An improved description of molecular surfaces. I.
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J. Planelles and J. Karwowski.
Traces of symmetry-adapted reduced density operators.
J. Phys. A Math. Gen., 23:5083-5088, 1990.
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Symmetric-group approach to the study of the traces of p-order
reduced-density operators and products of these operators.
Phys. Rev. A, 41:2391-2397, 1990.
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E. Sánchez.
Potenciales de interacción intermoleculares.
Master's thesis, Facultad de Química, Universitat de València,
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L. Serrano-Andrés.
Estudio multiconfiguracional MCSCF del monóxido de potasio.
Master's thesis, Facultad de Química, Universitat de València,
1990.
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Las grandes nubes del firmamento.
Trib. Astronom., 55:50-53, 1990.
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E. Silla, F. Villar, O. Nilsson, J. L. Pascual-Auhir,
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Molecular volumes and surfaces of biomecromolecules via GEPOL: A
fast and efficient algorithm.
J. Mol. Graphics, 8:168-151, 1990.
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F. Torrens.
Asociaciones Moleculares en Azinas y Macrociclos.
Aplicación del Potencial Intermolecular de Fraga.
PhD thesis, Facultad de Química, Universitat de València, 1990.
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Structural and charge effects on the phthalocyanine dimer.
volume 71 of Studies in Physical and Theoretical Chemistry,
pages 221-228. 1990.
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Intermolecular calculations on azine dimers.
J. Chem. Res.(S) and (M) (S), pages 176-177, 1990.
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C. M. Zicovich-Wilson, R. González-Luque, and P. M.
Viruela-Martín.
Oxidative coupling of methane on MgO. Ab initio UHF potential
energy surface.
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Electronic structure of Friedel-Crafts catalysts, an ab initio
study of the RF-BF adducts.
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R. Domingo, V. Sanz, and V. Soler.
Química de C.O.U., una perspectiva práctica.
Centro Editorial de Servicios y Publicaciones Universitarias, S.A.,
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A MO-CI study on the
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between
palladium atom and acetylene.
Mol. Phys., 66:659-668, 1989.
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A. Sánchez de Merás.
Análisis de un método multiconfiguracional para la
determinación de energía y propiedades moleculares. Algunas
contribuciones y aplicaciones.
PhD thesis, Facultad de Química, Universitat de València, 1989.
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J. Miralles-Sabater, I. García-Cuesta, M. Merchán, and
I. Nebot-Gil.
A MO-CI study on the Cu/H O and Cu /H
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J. Mol. Struct. (THEOCHEM), 188:1-13, 1989.
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El enlace metal-ligando en catálisis.
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H. J. Å. Jensen, and
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Excitation energies, transition moments and dynamic polarizabilities
for CH . A comparison of multiconfigurational linear response
and full
configuration interaction calculations.
Chem. Phys. Letters, 154:380-386, 1989.
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E. Ortí and J. L. Brédas.
Theoretical investigation of three-dimensional phthalocyanine
structures: comparison of the electronic properties of a model system for
cyano-(phthalocyaninato)cobalt(III) with metal-free
-phthalocyanine.
Synt. Met., 33:27-35, 1989.
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Electronic structure of metal-free porphine: A valence effective
Hamiltonian theoretical investigation.
Chem. Phys. Letters, 164:247-252, 1989.
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Theoretical approach to electronic structure of phthalocyanine:
From the molecule to the crystal.
Synt. Met., 29:F115-F122, 1989.
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E. Ortí, S. Stafstrom, and J. L. Brédas.
The valence electronic structure of isotactic polystyrene revisited.
Chem. Phys. Letters, 164:240-246, 1989.
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F. Pérez-Plá, P. M. Viruela-Martín, and
I. Nebot-Gil.
Isomerization of xylene: MINDO/3 study of the cyclization of
benzenium cation into bicyclo[3.1.0]hexenyl cation.
J. Mol. Catal., 52:277-295, 1989.
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GEPOL: A method to calculate the envelope surface. computation of
changes in conformation area and volume of n-octanol.
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Actual Trends, volume 62 of Studies in Physical and
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J. Planelles, M. Merchán, I. Nebot-Gil, and
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A MO study on the interaction of Copper(I) with methylene: The
(CuCH ) carbene-like ground
state.
J. Phys. Chem., 93:6596-6601, 1989.
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Asociaciones moleculares: Desarrollos teóricos.
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pages 91-109. CSIC, 1989.
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O. Tapia, J. M. Lluch, R. Cárdenas, and
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Theoretical study of solvation effects on chemical reactions. A
combined quantum chemical/Monte Carlo study of the Meyer-Schuster
reaction mechanism in water.
J. Am. Chem. Soc., 111:829-835, 1989.
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F. Tomás-Vert, J. Luis M. Abboud, J. Laynez,
R. Notario, L. Santos, S. O.
Nilsson, J. Catalán, R. M. Claramunt, and J. Elguero.
Tautomerism and aromaticity in 1,2,3-Triazoles: The case of
benzotriazole.
J. Am. Chem. Soc., 111:7348-7353, 1989.
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F. Torrens, R. Montañana, and J. Sánchez-Marín.
Vectorizing pair-potential ``AMYR'' program for the study of
molecular associations.
In J.L. Delhaye and E. Gelenbe, editors, Proceedings of European
Symposium on high performance computing, pages 299-308. Elsevier,
Amsterdam, 1989.
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F. Torrens, J. Sánchez-Marín, and E. Sánchez.
Didàctica empírica de la congelació de l'aigua.
In E. Antón et al., editor, Actes del Sympòsium
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l'Ensenyament de les Ciències Naturals, pages 595-600. EUMO,
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C. M. Zicovich-Wilson.
Estudio teórico del acoplamiento oxidativo de metano sobre
óxido de magnesio. Soluciones múltiples en cálculos.
Master's thesis, Facultad de Química, Universitat de València,
1989.