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List of Publications (Congress)
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Tri(thiocyanatoS)Cu(I) anion: structure and optimization of two isomers.
A comparison with STO3G* and 321G(*) basis sets.
THE 7. NATIONAL SYMPOSIUM ON INORGANIC AND ANALYTICAL CHEMISTRY.
Jyväskylä (FINLAND) 22 may 1992.
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Estructura molecular de dímeros de peroxido de hidrogeno. Cálculos ab initio.
Estudio del error de superposición de bases (BSSE).
4 REUNION BIENAL DE LA REAL SOCIEDAD ESPAÑOLA DE QUÍMICA.
Torremolinos, Málaga (ESPAÑA). 2125 septiembre 1992
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Carbohydrate components of Rhizobium tropici CIAT 899.
7th EUROPEAN CARBOHYDRATE SYMMPOSIUM.
Cracow (POLAND) 2227 august 1993.
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Ab initio molecular orbital study of the hydrogen
peroxidehydrogen halides complexes (HOOH···XH) (X=F, Cl).
ECCC1 1st EUROPEAN CONFERENCE ON COMPUTATIONAL CHEMISTRY.
Nancy (FRANCE) 2327 may 1994.
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Theoretical study of the S0 and S1 states of protonated schiff bases.
32. SYMPOSIUM FÜR THEORETISCHE CHEMIE.
Leibnitz (AUSTRIA) 26 september 1996.
...poster (pdf 481Kb)
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DFT calculations on the coordination and hydrogen bond properties of copper(I) thiocyanate complexes.
7th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL
THEORY IN CHEMISTRY AND PHYSICS.
Viena (AUSTRIA) 26 september 1997.
...poster (pdf 336Kb)
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N-O and P-O bond nature in hypervalent compounds.
Is Bader analysis basis set and geometry independent?
3th WORKSHOP "QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS".
Granada (ESPAÑA) 1922 Abril 1998.
...poster (pdf 1.167Mb)
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Aplicación de la Teoría de Atomos en Moléculas de Bader al
Estudio del enlace Y-Z (Y = N, P y As; Z = O, S) en moléculas hipervalentes.
XXIV CONGRESO INTERNACIONAL DE QUÍMICOS TEÓRICOS DE EXPRESIÓN LATINA.
Puebla de los Ángeles (MÉXICO) 2028 September 1998.
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Applications of the Atoms in Molecules Theory to Hypervalent Compounds.
5th World Congress of Theoretically Oriented Chemists WATOC'99.
Imperial College, London. 16 august 1999.
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Counterpoise corrected potential energy surfaces for hydrogen peroxide
complexes with NO+, CN-, HCN, HNC and CO
WORKSHOP ON PHOTODYNAMICS. From isolated molecules to condensed phases.
Havana (CUBA), 13-19 February 2000.
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On the aromaticity and Meisenheimer rearrangement
of strained heterocyclic amine, phosphine and arsine oxides
DEUXIÈME COLLOQUE ANDALOU-MAROCAIN SUR LA CHIMIE DES PRODUITS NATURELS
FST Mohammedia (MARROCO) avril 11-12 2000.
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Naturaleza de enlace en ilusos orgánicos: análisis topológicos
de la densidad de carga, r(r), y función de localización electrónica (ELF)
XVIII REUNIÓN BIENAL DE QUÍMICA ORGÁNICA
A Coruña (ESPAÑA) 11-13 abril 2000.
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The 3-center-4-electron (3c-4e) bond nature revisitedon atoms in molecules (AIM) and ELF study
CHEMICAL BONDING: STATE OF THE ART IN CONCEPTUAL QUANTUM CHEMISTRY
La Colle-sur-loup (FRANCE) 1-4 june 2000.
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Complejos de peróxido de hidrógeno, estructura y enlace
XXVI CONGRESO INTERNACIONAL DOS QUÍMICOS TEÓRICOS DE EXPRESSAO LATINA
Caxambú (BRASIL) 3-9 Setembro 2000.
...poster (pdf 535Kb)
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Weakly and strongly bound complexes of hydrogen peroxide.
41st SANIBEL SYMPOSIUM ON ATOMIC, MOLECULAR, BIOPHYSICAL, AND CONDENSED MATTER THEORY.
St. Augustine, Florida (USA) 24 February-2 March 2001
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Structural and Electronic Effects of the Interaction of Metal Cations
14th Canadian Symposium on Theoretical Chemistry.
Carleton University, Ottawa. Canada. 49 august 2001.
...poster (pdf 139Kb)
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AIM and ELF topological analyses of the bonding between group 15 atoms (N, P, As).
ESPA2002 ELECTRONIC STRUCTURE PRINCIPLES AND APPLICATIONS. Sevilla (España). 11-13 Septiembre 2002
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Modified Cyclodextrins: Structure and Calculated NMR Chemical Shifts.
CHITEL 2003. 29 Congreso de Química Teórica de Expresión Latina. Marrakech (Marruecos). 7-12 Septiembre 2003
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Topological Analyses of the Pnicogen (N,P,As)-Boron and Pnicogen (N,P,As)-Carbon Bonds.
CHITEL 2003. 29 Congreso de Química Teórica de Expresión Latina. Marrakech (Marruecos). 7-12 Septiembre 2003
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Pyramidal Tricoordinated Boron Compounds? An AIM and ELF Study.
ESPA2004.Electronic Structure Principles and Applications. Valladolid (Spain) 15-17-September 2004.
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Characterization of Metal-Carbon Triple Bonds.
ESPA2004.Electronic Structure Principles and Applications. Valladolid (Spain) 15-17-September 2004.
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Contub 1.0: Determining the precise geometry of a junction between two arbitrary nanotubes.
ESPA2004.Electronic Structure Principles and Applications. Valladolid (Spain) 15-17-September 2004.
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