Estructura Electrònica
Personal / Staff
Dr. Pere Alemany
- Dr. Fernando Mota
- Dr. Juan José Novoa
Investigadors / Researchers
- Dra. Carme Rovira
- Dr. Miquel
Llunell
- Pilar Lafuente
- Antonio
Rodríguez-Fortea
- Maria Àngels
Carvajal
Línies d'investigació / Research lines
- Estructura de materials moleculars /
Structure of molecular materials
Publicacions / Publications
Estructura Electrònica, Enllaç i propietats de sòlids inorgànics /
Electronic structure, binding and properties of inorganic solids
Publicacions / Publications
Modelització de sistemes biològics i disseny de fàrmacs /
Modelization of biological systems and drug dessign
Publicacions / Publications
Grup de Recerca Consolidat d'Estructura Electrònica (amb QI-UB)
Estructura de materials moleculars
Publicacions científiques / Scientific publications
2000
1999
1998
1997
1996
1995
2000
"The C-H p bonds: strenght, identification, and hydrogen-bonded nature. A theoretical study",
J. J. Novoa and F. Mota, Chem. Phys. Lett. 318, 345 (2000)
"Are all short O-H contacts hydrogen bonds?. A quantitative look at the nature of O-H
intermolecular hydrogen bonds",
J. J. Novoa, I. Nobeli, F. Grepioni and D. Braga, New J. Chem. 24, 5 (2000)
"Harmonic and anharmonic dynamics of Fe-CO and Fe-O2 in heme models",
C. Rovira and M. Parrinello, Biophys. J. 78, 93-100 (2000)
1999
"Does the McConell-I model really work?. An ab initio study of the magnetic character of some
intermolecular contacts",
J. J. Novoa, M. Deumal, P. Lafuente and M. A. Robb, Mol. Cryst. Liq. Cryst. 335, 603 (1999)
"Strenght and directionality of the S-S intermolecular interactions present in TTF-based
molecular crystals. A combined statistical and ab initio study",
C. Rovira and J. J. Novoa, Chem. Eur. J. 5, 3689 (1999)
"Modeling the crystal structure of the 2-hydronitronyl nitroxide radica observed and
computer-generated polymorphs",
G. Filippini, A. Gavezzotti and J. J Novoa, Acta Cryst. B55, 543 (1999)
" Electrostatic compression on non-covalent interactions: the case of p-stacks involving
ions",
D. Braga, C. Bazzi, F. Grepioni and J. J. Novoa, New J. Chem. 23, 577 (1999)
"Determination of the spin distribution in nitronylnitroxides by solid state 1H,
2H and 13C NMR spectroscopy",
H. Heise, F. H. Koehler, F. Mota, J. J. Novoa and J. Veciana, J. Am. Chem. Soc. 121, 8659 (1999)
"A computational study of the Dougherty model for the prediction of high-spin states in
organic chemistry",
P. Lafuente, J. J. Novoa and M. Robb, Theor. Chim. Acta 102, 309 (1999)
"Structure and magnetism relationships in a-nitronyl nitroxide radicals",
M. Deumal, J. Cirujeda, J. Veciana and J. J. Novoa, Chem. Eur. J. 5, 1631 (1999)
"Architecture of purely organic molecular magnets: crystal packaging rationalization of
some a-nitronyl nitroxides using the crystal packing functional group analysis",
J. J. Novoa, M. Deumal and J. Veciana, Synth. Met. 103, 2283 (1999)
"Intermolecular interactions in molecular crystals studies by ab initio methods",
in Implications of Molecular and Materials Structure for New Technologies, F. Allen
and J. Howard (eds.), Kluwer, Dordretch (1999)
"Crystal engineering of purely organic molecular magnets: what ab initio
computations can tell us?",
J. J. Novoa, J. Veciana and M. Deumal, in Supramolecular Engineering of Synthetic
Materials: Conductors and Magnets, J. Veciana (ed.), Kluwer, Dordretch (1999)
"Supramolecular architectures and magnetic interactions in crystalline a-nitrosyl
nitroxide radicals", in Magnetic Properties of Organic Materials, P. Lathi (ed.)
Marcel Dekker (1999)
"The iron-sulfur bond in cytochrome c",
C. Rovira, P. Carloni and M. Parrinello,
J. Phys. Chem. B 103, 7031-7035 (1999)
"Factors influencing ligand binding properties
of heme models. A first principles study of picket fence and protoheme
complexes",
C. Rovira and M. Parrinello, Chem. Eur. J. 5, 250-262 (1999)
1998
"On the validity of the McConell-I model of ferromagnetic interactions: The [2.2]paracycplophane
example",
M. Deumal, J. J. Novoa, M. J. Bearpark, P. Celani, M. Olivucci and M. A. Robb,
J. Phys. Chem. A 102, 8404 (1998)
"Inter-anion O-H(-)---O(-) hydrogen bond-like interactions: the breakdown of the
streght/lenght analogy",
D. Braga, F. Grepioni and J. J. Novoa, Chem. Commun., 1959 (1998)
"Structure-magnetism relationships in a a-nitronyl nitroxide radicals:
pitfalls and lessons to be learned",
M. Deumal, J. Cirujeda, J. Veciana and J. J. Novoa, Adv. Mater. 10, 1461 (1998)
"Are non-linear C-H...O contacts hydrogen bonds or van der Waals interactions?
Stablishing the limits between hydrogen bonds and van der Waals interactions",
J. J. Novoa, P. Lafuente and F. Mota, Chem. Phys. Lett. 290, 519 (1998)
"Hydrogen bonds in the mixed valence salt of [(6-C6H6)2Cr]
+[CrO3(OCH3)]- and the breakdown of the lenght/streght
analogy",
D. Braga, F. Grepioni, E. Tagliavini and J. J. Novoa, New J. Chem. 755 (1998)
"Potential energy surface of weakly bonded intermolecular complexes: does
one need counterpoise corrections for a proper representation?. A numerical
test using near complete basis sets",
J. J. Novoa and M. Planas, Chem. Phys. Lett. 285, 186 (1998)
"Association of two-coordinate copper(I) complexes: switching on and of Cu...Cu,
ligand...ligand and Cu-ligand interactions",
X.-Y. Liu, F. Mota, P. Alemany, J. J. Novoa and S. Alvarez, Chem. Commun. 1149 (1998)
"An analytical representation of the ground potential energy surface of (2A'')
of the H+Cl2-->HCl and Cl+HCl-->ClH+Cl reactions, based on ab initio calculations",
M. González, J. Hijazo, J. J. Novoa and R. Sayós, J. Chem. Phys. 108, 3168 (1998)
"Framework bonding and coordination sphere rearrangement in the M2X2
cores of synthetic analogues of oxohemocyanin and related Cu and Pt complexes",
X.-Y. Liu, A. Palacios, J. J. Novoa and S. Alvarez, Inorg. Chem. 37, 1202 (1998)
1997
"High temperature magnetic ordering in a new organic magnet",
F. Palacio, G. Antorrena, M. Castro, R. Burriel, J. Rawson, J. N. B. Smith, N.
Bricklebank, J. J. Novoa and C. Ritter, Phys. Rev. Lett. 79, 2336 (1997)
"Streght and direccionality of the C(sp3)-H...S(sp3) interaction.
An ab initio study using the H2S...CH4 model complex",
C. Rovira and J. J. Novoa, Chem. Phys. Lett. 279, 140 (1997)
"Structure of the first solvation shell of the hydroxide anion. A model study using
the OH-(H2O)n (n=4,5,6,7,11,17) clusters",
J. J. Novoa, F. Mota, C. Pérez del Valle and M. Planas, J. Phys. Chem. 101, 7842 (1997)
"Density functional computations on the structure and stability of the
OH-(H2O)n (n=1-3) clusters. A test study",
C. Pérez del Valle and J. J. Novoa, Chem. Phys. Lett. 269, 401 (1997)
"A theoretical analysis of the packing and polymorphism of the 2-hydronitronyl
nitroxide radical",
J. J. Novoa, M. Deumal, M. Kinoshita, J. Cirujeda and J. Veciana,
Mol. Cryst. Liq. Cryst. 269, 129 (1997)
"Theoretical analysis of the packing and polymorphism of molecular crystals
using quantum mechanical methods: the packing of the 2-hydronitronyl nitroxide",
J. J. Novoa and M. Deumal, Mol. Cryst. Liq. Cryst. 305, 143 (1997)
"Substituyent effects in the intermolecular C(sp3)-H...O(sp3)
contacts: how strong a C(sp3)-H...O(sp3) hydrogen bond can be?",
J. J. Novoa and F. Mota, Chem. Phys. Lett. 266, 23 (1997)
"Theoretical analysis of the crystal packing of nitronyl nitroxide radicals
with relevant magnetic properties: The packing of the 2-hydro nitronyl nitroxide
radical",
M. Deumal, J. Cirujeda, J. Veciana, M. Kinoshita, Y. Hosokoshi and J. J. Novoa,
Chem. Phys. Lett. 265, 190 (1997)
"Equilibrium structures and energy of iron-porphyrin complexes. A
density functional study",
C. Rovira, K. Kunc, J. Hutter, P. Ballone and M. Parrinello,
J. Phys. Chem. A 101, 8914-8925 (1997)
1996
"An ab initio analytical potential energy surface for the O(3P)
+CS(X 1S) reaction useful for kinetic an dynamical studies",
M. González, J. Hijazo, J. J. Novoa and R. Sayós, J. Chem. Phys. 105,
10999 (1996)
"Organic ferromagnets. Hydrogen bonded supramolecular magnetic organizations derived
from hydroxilated phyenil a- nitronyl nitroxide radicals",
J. Veciana, J. Cirujeda, C. Rovira, E. Molins and J. J. Novoa, J. Phys. I France
6, 1967 (1996)
"The symmetry breacking problem in the trifluoride anion: a multireference
approach",
F. Mota and J. J. Novoa, J. Chem. Phys. 105, 8777 (1996)
"The determinant role of water in the ionic dissociation of HO2",
C. Pérez, C. Valdemoro and J. J. Novoa, J. Mol. Struct. THEOCHEM 371, 143 (1996)
"Kinetics of the proton transfer in X...(H2O)4 clusters
(X=H2O, NH3, H2S and HCl): Evidence of a concerted
mechanism",
M. Planas, C. Lee and J. J. Novoa, J. Phys. Chem. 100, 16495 (1996)
"On the usefulness of the counterpoise method on hydrogen-bonded complexes:
a numerical test using near complete basis sets on H2O...HF,
(H2O)2, (HF)2 and CH4...H2O",
J. J. Novoa, M. Planas and C. Rovira, Chem. Phys. Lett. 251, 33 (1996)
"Ionization of bases in water: structure and stability of the NH4
+...OH- ionic forms in ammonia-water cluster",
C. Lee, G. Fitzgerald, M. Planas and J. J. Novoa, J. Phys. Chem. 100, 7398 (1996)
"A theoretical study of the ionic dissociation of HF, HCl and H2S
in water cluster",
C. Lee, C. Sosa, M. Planas and J. J. Novoa, J. Chem. Phys. 104, 7081 (1996)
"Structures and interaction energies of mixed dimers of NH3,
H2O and HF by Hartree-Fock, Moller-Plesset and Density Functional
methodologies",
C. Sosa, J. Carpenter and J. J. Novoa
in Chemical applications of Density Fucntional Theory, A.C.S. Symp. Series
629, chap. 9, 131 (1996)
1995
"Bis(ethylenetio)tetrathiafulvalene (BET-TTF), an organic donor with high
electrical conductivity",
M. C. Rovira, J. J. Novoa, J. Tarres, C. Rovira, J. Veciana, S. Yang, D. O.
Cowan and E. Canadell, Adv. Mater. 7, 1023 (1995)
"Evidence of the existence of dissociated water molecules in water clusters",
C. Lee, C. Sosa and J. J. Novoa, J. Chem. Phys. 103, 4360 (1995)
"Evaluation of the density functional approximation on the computation of
hydrogen bond interactions",
J. J. Novoa and C. Sosa, J. Phys. Chem. 99, 15837 (1995)
"On the bonding nature of the M...M interactions in dimers of the square-planar
Pt(II) and Rh(I) complexes",
J. J. Novoa, G. Aullon, P. Alemany and S. Alvarez, J. Am. Chem. Soc.
117, 7169 (1995)
"Heterodox bonding effects between transition metal atoms",
S. Alvarez, P. Alemany, G. Aullon, A. A. Palacios and J. J. Novoa,
in The synergy between dynamics and reactivity at clusters and
surfaces, L. J. Farrugia (ed.), Kluwer Academic Publishers:
Dordrecht, pags 241-255 (1995)
"Ab initio computation of the potential energy surfaces of the
water...hydrocarbon complexes H2O...C2H2,
H2O...C2H4: minimum-energy structures,
vibrational frequencies and hydrogen bond energies",
C. Rovira, J. J. Novoa, M.-H. Whangbo and J. M. Williams, Chem. Phys.
200, 319 (1995)
"Ab initio study of the intermolecular interactions of the
Hofmann clatrates",
E. Ruiz, J. J. Novoa and S. Alvarez, J. Phys. Chem. 99, 2296 (1995)
"C-H...S and S...S: Two major forces in organic conductors",
J. J. Novoa, C. Rovira, C. Rovira, J. Veciana and J. Tarres,
Adv. Mater. 7, 233 (1995)
"The hydrogen bonding strategy. A new approach towards purely organic molecular
ferromagnets",
J. Cirujeda, E. Hernandez-Gasio, F. Lan-Franc de Panthou, J. Laugier,
M. Molins, C. Rovira, J. J. Novoa, P. Rey and J. Veciana.
Mol. Cryst. Liq. Cryst. 271, 1 (1995)
"Ab initio computation of the spin population of substituted
a-nitronyl nitroxide radicals",
J. J. Novoa, F. Mota, J. Veciana and J. Cirujeda, Mol. Cryst.
Liq. Cryst. 271, 79 (1995).
Estructura electrònica, enllaç i propietats de sòlids inorgànics
Publicacions científiques / Scientific publications
2000
1999
1998
1997
1996
1995
2000
"Assymetry and Magnetism in bis(Oximato)-Bridged Heterobimetallic Compounds: A Computational Approach",
J. Cano, A. Rodríguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz,
Chem. Eur. J. 6, 327-333 (2000)
"Crystal Structure and Coexistence of Localized and Delocalized Electrons in Nb12O24",
M. Llunell, P. Alemany and E. Canadell,
J. Solid State Chem. 149, 176-179 (2000)
1999
"Structure of the host lattices of the superconductors LixMNX (M=Zr, Hf; X = Cl, Br).",
A. Fuertes, M. Vlassov, D. Beltrán-Porter, P. Alemany, E. Canadell,
N. Casaña-Pastor and M.R. Palacín,
Chemistry of Materials 11, 203-206 (1999)
"Electronic Structure and Bonding in Tricoordinate Amido Complexes of Transition Metals",
A. A. Palacios, P. Alemany and S. Alvarez,
Inorg. Chem. 38, 707-715 (1999)
"Tetrahedral d0 and d10 Transition Metal Ions Sharing Edges in the Solid State: Electronic Structure and Bonding",
P. Alemany, J. Llanos and S. Alvarez,
J. Chem. Soc. Dalton Trans. 1235-1240 (1999).
"Theoretical Study of the Exchange Coupling in Copper(II) Binuclear Compounds with Oxamidato and Related Polyatomic
Bridging Ligands",
J. Cano, E. Ruiz, P. Alemany, F. Lloret and S. Alvarez,
J. Chem. Soc. Dalton Trans. 1669-1676 (1999)
"Calculation of Exchange Coupling Constants for Homo- and Heterobinuclear Transition Metal Complexes. The Broken
Symmetry Approach",
E. Ruiz, J. Cano, S. Alvarez and P. Alemany,
J. Comp. Chem. 20, 1391-1400 (1999)
"Chemical Transport Synthesis, Electrochemical Behavior and Electronic Structure of Superconducting Zr and Hf Nitride Halides",
M. Vlassov, M.R. Palacín, D. Beltrán-Porter,
J. Oró-Solé, E. Canadell, P. Alemany and A. Fuertes,
Inorg. Chem. 38, 4530-4538 (1999)
"Te...Te Interlayer Interactions, Te -> Metal Electron Transfer, and Electrical Conductivity in the MM'Te5 Phases (M = Nb, M' = Ni, Pd; M = Ta, M' = Ni Pt)",
P. Alemany and E. Canadell,
Eur. J. Inorg. Chem. 1701-1706 (1999)
"Electronic Structure and Bonding in CuMO2 (M = Al, Ga, Y) Delafossite-type Oxides: an ab Initio Study",
A. Buljan, E. Ruiz and P. Alemany,
J. Phys. Chem. B 103, 8060-8066 (1999)
"Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin-Orbit Coupling in Tungsten and Lead Compounds",
A. Rodríguez-Fortea, P. Alemany and T. Ziegler,
J. Phys. Chem. A 103, 8288-8294 (1999)
1998
-
"Exchange Coupling in µ-Oxalato Copper (II) Binuclear Compounds: A Density Functional Theoretical Study",
J. Cano, P. Alemany, S. Alvarez, E. Ruiz and M. Verdaguer,
Chem. Eur. J. 4, 476-484 (1998)
"To Bend or not to Bend: the Dilemma of the Edge-sharing Binuclear square Planar Complexes of d8 Transition Metal Ions",
G. Aullón, G. Ujaque, A. Lledós, S. Alvarez and P. Alemany,
Inorg. Chem. 37, 804-813 (1998)
"Angular Bond Flexibility and Closed-Shell Metal-Metal Interaction in Polymetal Copper(I), Silver(I), and Gold(I) Iodide Complexes. A Quantum Chemical Study",
P. Alemany, L. Bengtsson-Kloo and B. Holmberg,
Acta Chem. Scand. 52, 718-727 (1998)
"Skutterudite vs. ReO3 structures for MX3 solids: electronic requirements",
M. Llunell, S. Alvarez and P. Alemany,
J. Chem. Soc. Dalton Trans. 1195-1200 (1998)
"Switching On and Off Intermolecular Interactions by Ligand Choice: A Theoretical Study of the Association of Two-coordinate Cu(I) Complexes",
X.-Y. Liu, F. Mota, P. Alemany, J. J. Novoa and S. Alvarez,
J. Chem. Soc. Chem. Commun. 1149-1150 (1998)
"Magnetic Coupling in End-on Azido-Bridged Transition Metal Complexes: A Density Functional Theoretical Study",
E. Ruiz , J. Cano, S. Alvarez and P. Alemany,
J. Am. Chem. Soc. 120, 11122-11129 (1998)
"Concerning the Resistivity Anomaly in the Layered Pnictide Oxide Na2Ti2Sb2O",
F. Fabrizi de Biani, P. Alemany and E. Canadell,
Inorg. Chem. 37, 5807-5810 (1998)
"Theoretical Search for New Molecular Magnets Based on Transition Metal Complexes",
E. Ruiz, S. Alvarez and P. Alemany,
Chem. Commun. 2767-2768 (1998)
1997
-
"Electronic Structure and Dynamic Properties of Solid Alkali Cyanides",
A. Buljan, P. Alemany and E. Ruiz,
J. Phys. Chem. A 101, 1393-1399 (1997)
"Towards the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes",
E. Ruiz, P. Alemany, S. Alvarez and J. Cano,
J. Am. Chem. Soc. 119, 1297-1303 (1997)
"Electronic Structure and Properties of Cu2O",
E. Ruiz, S. Alvarez, P. Alemany and R. A. Evarestov,
Phys. Rev. B 56, 7189-7196 (1997)
"Electronic Structure and Bonding in BaNi2P4",
A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann,
Anales de Química Int. Ed. 93, 385-393 (1997)
"Structural Modeling and Magneto-Structural Correlations for Hydroxo-Bridged Cu(II) Binuclear Complexes.",
E. Ruiz, P. Alemany, S. Alvarez and J. Cano;
Inorg. Chem. 36, 3683-3688 (1997)
"Origin of the Metal-to Insulator Transition in H0.33MoO3",
R. Rousseau, E. Canadell, P. Alemany, D.H. Galván and R. Hoffmann;
Inorg. Chem. 36, 4627-4632 (1997)
"Oxidation States, Conductivity and Te...Te Short Contacts in the Ternary Transition Metal Tellurides Ta3Pd3Te14 and Ta4Pd3Te16.",
P. Alemany, S. Jobic, R. Brec and E. Canadell,
Inorg. Chem. 36, 5050-5057 (1997)
1996
-
"Structure of the non-polar (10-10) surfaces of AlN and a-SiC: A Periodic Hartree-Fock study",
K. Kádas, S. Alvarez, E. Ruiz and P. Alemany,
Surf. Sci. 355, 167-176 (1996)
"Ab Initio Study of AlN and a-SiC (11-20) surface relaxation",
K. Kádas, S. Alvarez, E. Ruiz and P. Alemany,
Phys. Rev. B 53, 4933-4938 (1996)
"Electronic Structure and Bonding in Skutterudite-type Phosphides",
M. Llunell, P. Alemany, S. Alvarez, V. P. Zhukov and A. Vernes,
Phys. Rev. B 53, 10605-10609 (1996)
"Theoretical Aspects of the Adhesion of Metals to Oxides and Nitrides",
P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann,
Chemical Physics on the Border of the XXI Century: to the 100 Anniversary of Academician N.N. Semenov, Nauka, Moscu 1996, pp 89-103.
"Electronic Structure, Bonding and Electrical Properties of MoNiP8",
M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann,
Inorg. Chem. 35, 4683-4689 (1996)
"On the Existence of a Pyramidality Effect in d8-d8 Contacts. Theoretical Study and Structural Correlation",
G. Aullón, P. Alemany and S. Alvarez,
Inorg. Chem. 35, 5061-5067 (1996)
1995
-
"Electronic Structure and Bonding in CaC2",
E. Ruiz and P. Alemany,
J. Phys. Chem. 99, 3114-3119 (1995)
"Electronic Structure, Chemical Bonding and Jahn-Teller Distortions in CdPS3",
V. Zhukov, F. Boucher, P. Alemany, M. Evain and S. Alvarez,
Inorg. Chem. 34, 1159-1163 (1995)
"On the Bonding Nature of the M...M Interactions in Dimers of Square-Planar Pt(II) and Rh(I) Complexes",
J. J. Novoa, G. Aullón, P. Alemany and S. Alvarez,
J. Am. Chem. Soc. 117, 7169-7171 (1995)
"Heterodox Bonding Effects between Transition Metal Atoms",
S. Alvarez, P. Alemany, G. Aullón, A. A. Palacios and J. J. Novoa,
The Synergy Between Dynamics and Reactivity at Clusters and Surfaces, L. J. Farrugia, Ed.,
Kluwer Academic Publishers, Dordrecht 1995, pp 241-255.
Modelització de sistemes biològics i disseny de fàrmacs
Publicacions científiques / Scientific publications
1999
1998
1997
1996
1999
"Another way to implement the Powell formula for updating Hessian
matrices related to transition structures",
J. M. Anglada, E. Besalu, J. M. Bofill and J. Rubio,
J. Mathem. Chem. 25, 85-92 (1999)
"The aluminium-acetylene interaction: structure, coordination modes,
vibrational frequencies and hyperfine coupling constants. The density
functional point of view",
F. Mele, N. Russo, J. Rubio and M. Toscano,
J. Mol. Struct. ( THEOCHEM ) 466, 77-84 (1999)
1998
"Analysis of the Convergence of the General Coupling Operator Method for
One-Configuration-Type Wave Functions",
J. M. Bofill, H. Bono and J. Rubio,
J. Comput. Chem. 19, 368-376 (1998)
"Localized orbitals in nonmetallic ring systems",
P. Reinhardt, J. P. Malrieu, A. Povill and J. Rubio,
Int. J. Quantum Chem. 70 167-180 (1998)
1997
"Direct determination of localized Hartree-Fock orbitals as a step
toward N scaling procedure" ,
J. Rubio, A. Povill, J. P. Malrieu and P. Reinhardt,
J. Chem. Phys. 107, 10044 (1997)
"Density Functional Potential Energy hypersurface of protonated Ozone: A
comparison between different gradient-corrected nonlocal functionals",
J. Rubio, N. Russo and E. Sicilia, Int. J. Quantum Chem.
61, 415-420 (1997)
"Using Full-CI algorithms in Bethe-Goldstone-Type expansion of the
correlation energy",
A. Povill and J. Rubio, Int. J. Quantum Chem. 1, 35-43 (1997)
1996
"Calculations of proton affinities and absolute gas basicities of X3
group VI triatomics: A density functional study",
M. Toscano, N. Russo and J. Rubio, J. Chem. Soc., Faraday Trans.
92, 2681-2684 (1996)
"Adiabatic and diabatic representation of potential energy curves for
the (NaRb)+system",
T. Romero, J. de Andres, M. Alberti, J.M. Lucas, J.
Rubio, J.P. Daudey and A. Aguilar, Chem. Phys. Lett. 261, 583 (1996)
"Energy levels in the jj coupling scheme",
J. Rubio and J. J. Perez, J. Chem. Edu. 63, 476 (1996)