INSTITUT DE QUIMICA COMPUTACIONAL UNIVERSITAT DE GIRONA ANNUAL 1994 MEMBERS Dr. Ramon Carb¢ Full professor Dr. Miquel Duran Full professor Dr. Joan Mir¢ Dr. Blanca Calabuig Dr. Miquel Sol… Dr. Josep Llu¡s Andr‚s Dr. V¡ctor P‚rez Dr. Jaume Soler Dr. Llu¡s Molino Emili Besal£ Josep Mart¡ Miquel Lobato Xavier Fradera Llu¡s Amat Pere Constans Josep M. Oliva Sergi Sama S¡lvia Simon Maricel Torrent Josep M. Lu¡s Narc¡s Clara Jordi Mestres Pilar del Acebo PUBLICATIONS 1994 J.L. Andr‚s, J. Bertran, M. Duran, J. Mart¡ "Vibrational stark effect and vibrational static electric properties of N2O" Int. J. Quantum Chem. 52 (1994) 9-15 J.L. Andr‚s, A. Lled¢s, J. Bertran "Transition state structure of the formic acid isomeric reaction in solution" Chemical Physics Letters 223 (1994) 23-26 J.L. Andr‚s, J. Mart¡, J. Bertran, M. Duran "Perturbed infrared spectrum and vibrational contribution to electric properties of CO2: an ab initio SCF study" J. Phys. Chem. 98(11) (1994) 2803-2808 R.D. Bach, J.L. Andr‚s, J.E. Winter, H.B. Schlegel, J. Ball i J. Holubka "A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines and alkenes" J. Adhesion Sci. and Technol. 8(3) (1994) 249-259 R.D. Bach, H.B. Schlegel, J.L. Andr‚s i C. Sosa "A model for the free radical and electrphilic hydroxylation of bicyclo[2.1.0]pentane" J. Am. Chem. Soc. 116(8) (1994) 3475-3482 J. Bertr n, J.M. Lluch, A. Gonz lez-Lafont, V. Dillet i V. P‚rez "Transition State Structures: from Gas Phase to solution" Am. Chem. Soc. symposium Series 568, "Structure and Reactivity in Aqueous Solution. Characterization of Chemical amd Biological Systems". Editors C.J. Cramer i D.G. Truhlar, N. York 1994, pp. 168-180 E. Besal£ "Un Algorisme pel Reconeixement Autom…tic de Grafos Dicotomitzats". Sci. Ger. 20 (1994) 87-93 E.Besal£, R.Carb¢. "Generalized Rayleigh-Schr”dinger Perturbation Theory in Matrix Form" Journal of Mathematical Chemistry 15 (1994) 397-406 R.Carb¢, E.Besal£, B.Calabuig, L.Vera. "Molecular Quantum Similarity : Theoretical Framework, Ordering Principles and Visualisation Techniques" Advances in Quantum Chemistry 25 (1994) 255 R. Carb¢ i E. Besal£, "Definition, Mathematical Examples and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas". Computers & Chemistry 18 (2) (1994) 117-126 M . Duran i S. Simon "Les funcions flotants en c…lculs ab initio" Sci. Ger. 20 (1994) 95-108 J. Mart¡, J.L. Andr‚s, J. Bertran, M. Duran "The IR spectrum of CH4 perturbed by electric fields. A high quality SCF study" Anales de F¡sica 90 (3) (1994) 176-180 J. Mestres, M. Duran and J. Bertr n "Ab Initio Electronic Analysis of the Hydride Transfer in the [CH3-H-CH3]+ System" Theor. Chim. Acta 88 (1994) 325-338. J. Mestres, M. Sol…, M. Duran and R. Carb¢ "On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: fitting the Electron Density" J. Comp. Chem. 15 (1994) 1113-1120 V.P‚rez, J.M.Lluch i J. Bertr n "On the Validity of Marcus' Relationship for Dissociative Electron Transfer Reactions in Solutions" J. Mol. Liq. 60 (1994) 147-160 V.P‚rez, J.M.Lluch i J. Bertr n "A Monte Carlo simulation of the Electrochemical Reduction of Alkyl Halides in Water. On the Validity of Marcus' Relationship" J.Am. Chem. Soc. 116 (1994) 10117-10123 M. Sol…, J. Mestres, M. Duran and R. Carb¢ "On the use of Ab Initio Quantum Similarity Measures as an Interpretative Tool for the study of Chemical Reactions" J. Am. Chem. Soc. 116 (1994) 5909-5915. M. Sol…, J. Mestres, M. Duran and R. Carb¢ "Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhidrase (M(II)CA, M=Be,Mg,Mn,Co,Ni,Cu,Zn, and Cd)" J. Chem. Inf. Comp. Sci. 34 (1994), 5, 1047-1053 M. Sol… i M. Duran "El zinc y los enzimas: importancia y estudio mediante modelos." Qu¡mica e Industria 42 (1994) 24-28 M. Sol…, J. Mestres, J. Mart¡ and M. Duran "An AM1 study of the reactivity of Buckminsterfullerene in a Diels-Alder model reaction" Chem. Phys. Lett. 231 (1994)325-330 M. Ventura, C. Segura i M. Sol…, "A quantum chemical AM1 study of a Diels-Alder and retro-Diels-Alder tandem reaction". J. Chem. Soc., Perkin Trans 2 (1994) 281-284 Printing and submitted M.F. Bickelhaupt, M. Sol… i PvR. Schleyer "Theoretical Investigation on the Relative Stability of XSSX and X2SS isomers (X2F, Cl, H and CH3) J. Comp. Chem. J. Mestres, M. Sol…, E. Besal£, M. Duran and R. Carb¢ "Electron Density Approximations for the rapid evaluation of Quantum Molecular Similarity Measures" "Proceedings of the First Girona Seminar on Molecular Similarity", R. Carb¢ Ed., 1994. J. Mestres, M. Sol…, M. Duran and R. Carb¢ "General suggestions and Applications of Quantum Molecular Similarity Measures from ab initio fitted electron densities" "Proceedings of the First Girona Seminar on Molecular Similarity", R. Carb¢ Ed., 1994. J. Mestres, M. Duran, J. Bertr n, E. Ballesteros, M. Herreros and J. L. Abboud "Is there a Hydride Transfer between N2OH+ and Saturated Hydrocarbons?" Chem. Phys. J. Mestres and G. E. Scuseria "Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems" J. Comp. Chem. V.P‚rez, J.M.Lluch i J. Bertr n "Solvent Fluctuations in Electron Transfer processes" J. Mol. Liq. M. Sol…, J.L. Andr‚s, A. Lled¢s, J. Bertran, M. Duran "Ab initio study of the HCO3-/H2O exchange incarbonic anhydrase" Theoret. Chim. Acta M. Sol…, J. Mestres, R. Carb¢ and M. Duran "A Comparative Study of Charge Density Distributions in H2CO derived from HF, MP2, QCISD and DFT Methods" Trends in QSAR and Molecular Modelling '94: Proceedings of the 10th European Symposium on Structure-Activity Relationships, Prous Science Publishers, Barcelona, 1994. M. Sol…, M. Duran "AM1 Study of a Substituent Transfer by means of a Diels- Alder and retro-Diels-Alder Tandem Reaction" J. Chem. Soc. Perkins Trans. 2 E. Besal£ i R. Carb¢, "Definition and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas: Pedagogical Artificial Intelligence Devices for Formulae Writing, Sequential Programming and Automatic Parallel Implementation". Int. J. Quantum Chemistry R. Carb¢, E. Besal£ "Mathematical Foundation of Quantum Similarity" Kluwer J.M. Luis, J. Mart¡, M. Duran, J.L. Andr‚s "Systematic Study of the Static Electrical Properties of the CO molecule: Influence of the Basis Set Size and Correlation Energy" J. Chem. Phys. V. P‚rez, A. Gonz lez-Lafont, J. Bertr n i J.M. Lluch "On the Choice of the Reaction Coordinate in electron Transfer Reactions in Solution" J. Chem. Soc., Faraday Transactions C. Segura, M. Ventura, J. Mart¡, M. Duran "Synthesis of 1-alkoxy-1, 3-dienes by means of transetherification" Anales de Qu¡mica CURSOS I CONFERENCIES Courses given at the Institute Prof. O. Casta¤o. U. Alcal  de Henares. "Teoria de Hartree-Fock generalizada y varias de sus aplicaciones". 14-18 february 1994 Prof. B. Plakhutin. Inst. de Cat…lisi de Novosibirsk. R£ssia "Nous resultats en la teoria SCF de capa oberta". 21-25 march Prof. M. Ortega. U. Castilla-La Mancha "Programaci¢: Nous algorismes i programaci¢ en paral.lel". 24-27 may Summer course "Nonlinear aspects of physicochemical phenomena" 4-8 july Prof. J. G lvez. U. de ValŠncia. "Conectividad molecular y dise¤o de f rmacos" 12-15 december Lectures Jordi Mestres. Algorismes genŠtics: un esquema robust per optimitzacions de geometria i problemes de m¡nims globals. 21 January Videoconference. Qu¡mica Computacional: l'ordinador, una nova i £til eina del laboratori qu¡mic. 26 January Lecturesrs: E. S nchez (U. Sevilla), M. Y ¤ez (U.A. Madrid), M. Duran i R. Carb¢ (UdG) Dr. F. Maseras. Dept. qu¡mica. U.A.B. 4 March Polihidrurs d'osmi: Respostes te•riques a preguntes experimentals. Dr. O. N. Ventura. U. Alcal  de Henares 22 April Estudio te¢rico del camino de descomposici¢n de tetroxanos Dra. L. Coiti¤o. U. de Pisa. 28 April El modelo PCM: Nuevas extensiones y aplicaciones al estudio de procesos qu¡micos en disoluci¢n Dr. M. Sol…. La teoria del funcional de densitat aplicada a l'estudi de la problem…tica experimental del complexe Cr(CO)5CNCN. 13 may Dr. R. Carb¢. Molecular Quantum Similarity. Dept. of Chemistry and Mathematical Chemistry. U. of Saskatchewan 17 Augoust Dr. R. Carb¢. Modelitzaci¢ de molŠcules per ordinador. Vita Invest, S.A. (Sant Joan Desp¡) 28 September M. Termini. Universit… degli Studi di Milano. Italia. Un metodo di confronto canonico automatico in una analisi di similarit… molecolare. 17 November Atendance to Congresses and Courses - Trobada del Grup de Qu¡mica Qu…ntica de Catalunya. June. Barcelona Communications: J.L. Andr‚s "Propietats moleculars de la molŠcula de CO: Contribucions vibracionals i de relaxaci¢ nuclear" E. Besal£ "Desenvolupaments recents en semblan‡a molecular qu…ntica: Fonaments te•rics". E. Besal£, J. Mestres, M. Sol…, M. Duran i R. Carb¢ P. Constans "Representaci¢ gaussiana de les funcions de densitat de primer ordre" P. Constans i R. Carb¢ J. Mestres "La semblan‡a molecular qu…ntica aplicada a l'estudi de la reactivitat qu¡mica". J. Mestres, M. Sol…, E. Besal£, M. Duran i R. Carb¢ S. Simon "Propietats elŠctriques en funcions flotants" S. Simon i M. Duran M. Sol… "Predicci¢ d'activitatsbiol•giques d'enzims se Zinc substitu‹ts mitjan‡ant mesures de semblan‡a molecular qu…ntica". M. Sol…, J. Mestres, E. Besal£, M. Duran i R. Carb¢ - Curs d'estiu de Qu¡mica Qu…ntica, Laredo. U. de Santander. Ll. Amat, X. Fradera, M. Lobato, M. Torrent. 4-14 September Communication: M. Torrent "A theoretical study of the CrO2F2 compound: What to do when Hartre-Fock theory fails? M. Torrent, M. Sol…, M. Duran - 8th International Congress of Quantum Chemistry. Praga. Czech Rep. Josep Ll. Andr‚s, E. Besal£, J. Mestres. 19-23 June Communication: J.L. Andr‚s "Non-linear optical properties of the CO molecule" Poster: E.L. Coiti¤o "Transition states for hydrogen abstraction in [H2CO.H2O]+ complexes. How reliable is UMP2?. E.L. Coiti¤o, M. Sol…, M. Duran, O.N. Ventura - 10th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling Chairman: R. Carb¢ Posters: An application of the molecular quantum similarity: ordering of some properties of the hexanes. E. Besal£, L. Amat, X. Fradera, R. Carb¢ A comparative study of electron density distributions derived from HF, MP2, QCISD and DFT methods. M. Sol…, J. Mestres, E. Besal£, R. Carb¢, M. Duran - Jornada de la Sociedad Espa¤ola de Qu¡mica Terap‚utica sobre Relaciones estructura-actividad y modelizaci¢n molecular. Barcelona, 9 September. R. Carb¢: Treballs de Semblan‡a Molecular a un Institut de Qu¡mica Te•rica - VII Jornadas de Qu¡mica Org nica. Univ. de Santiago de Compostela, Poio (Pontevedra), June. Communication: J.L. Andr‚s "Pirrolodiazinas: Estructura electr¢nica y reactividad" RESEARCH Research stays of members of the Institute outside - M. Sol…. Vrije Universiteit. Amsterdam. (The Netherlands) - J. Mestres. U. de La Laguna. Can…ries (Spain) - J.M. Oliva. I. de Cat…lisi. Novosibirsk. (Russia) - M. Sol…. U. de Montevideo. (Uruguay) - P. Constans. U. de Florida. Tallahassee (USA) - S. Simon. City U. of New York (USA) - R. Carb¢. U. of Saskatchewan (Canada) Research stays of foreign researchers - Prof. O. Casta¤o U. Alcal  de Henares (Spain) - Prof. B. Plakhutin I. de Cat…lisi. Novosibirsk. (Russia) - Prof. O. N. Ventura U. de Montevideo. (Uruguay) - Prof. M. Ortega U. Castilla-La Mancha (Spain) - Prof. O. Casta¤o U. Alcal  de Henares (Spain) - Dra. M. Cubas U. de Montevideo. (Uruguay) - Sra. M. Termini U. de Mil…. (Italy)