Centro per lo Studio delle Relazioni tra Struttura e Reattività Chimica (CSRSRC)
1960 − 2000

The CSRSRC (Centro di Studio delle Relazioni tra Struttura e Reattività Chimica - Center for the Study of Structure/Reactivity Relationships) is a research center of the Italian National Research Council (CNR).

It was founded on 1960 by Professor Massimo Simonetta as a contributor to the IV Group of "Molecular Structure and Spectroscopy" of the CNR and it was named "CSRSRC" on 1970. Since then it is a point of reference for research in different areas of Physical Chemistry (X-Ray Diffractometry, Cristallography, Quantum Chemistry, Computational Chemistry, Spectroscopy, Surface Chemistry).

It is affiliated with the Department of Physical Chemistry and Electrochemistry in Milano, and it is part of the Milan Research Area (ARM) of the Italian National Research Council (CNR).

From its foundation to December 1985 it was directed by Prof. Massimo Simonetta and from January 1986 to December 1998 by Professor Stefanin Polezzo. Then Dr. Gianluigi Casalone was the next director of the CSRSRC and remained in charge until September 2000, when the CSRSRC and other six CNR Centres merged into the new "Istituto di Scienze e Tecnologie Molecolari - Institute of Molecular Science and Tecnology (ISTM)", of which he became the director.

CSRSRC Scientific Publications (1991−2001)

2001 2000 1999 1998 1997 1996 1995 1994 1993 1992 1991

2001

  1. Spettroscopie di Risonanza Magnetica Elettronica per Materiali Disordinati

      Ponti, A.
      In "Metodologie Avanzate nella Preparazione e nella Valutazione delle Propriet` dei Materiali", Eds. S. Viticoli, E. Tondello, M. Fabrizio, S. Daolio, and L. Armelao, Franco Angeli Editore, Milano (Italy), 2001, 111-134.

  2. DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl Propiolate

      Ponti, A.; Molteni, G.
      J. Org. Chem., 2001, 66, 5252-5255

  3. Geometry and Conformation of Thietanium Ions from Diffraction data and ab initio Calculations

      Destro, R.; Ortoleva, E.; Modena, G.; Pasquato, L.; Lucchini, V.
      Helv. Chem. Acta, 2001, 84, 860-866

  4. The Unexpected and Large Enhancement of the Dipole Moment in the 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Molecule upon Crystallization: A New Role of the Intermolecular CH---O Interactions

      May, E.: Destro, R.; Gatti, C.
      J. Am. Chem. Soc. 2001, 123, 12248-12254

  5. Reductive Activation of the Nitrogen Molecule at the Surface of "Electron-Rich" MgO and CaO. The N2- Surface Adsorbed Radical Ion

      Chiesa, M.; Giamello, E.; Murphy, D. M.; Pacchioni, G.; Paganini, M. C.; Soave, R.; Sojka, Z.
      J. Phys. Chem. B 2001, 105, 497-505

  6. Electronic Structure and Reactivity of the FS(H)+ Defect Center at the MgO (001) Surface

      Soave, R.; Ferrari, A. M.; Pacchioni, G.
      J. Phys. Chem. B 2001, 105, 9798-9804

  7. Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface

      Ferrari, A. M.; Soave, R.; D'Ercole, A.; Pisani, C.; Giamello, E.; Pacchioni, G.
      Surface Science 2001, 479, 83-97

  8. Structure of Al Defect in High-Temperature Superconductor, Al-Doped Sm-123: An Electron Density Study

      Scavini, M.; Bianchi, R.
      Journal of Solid State Chemistry 2001, 161, 396-401

  9. An Experimental Evidence of a Metal-Metal Bond in mu-Carbonylhexacarbonyl[mu-(5-oxofuran-2(5H)-ylidene-kappaC,kappaC)]-dicobalt(Co-Co)[Co2(CO)6(mu-CO)(mu-C4O2H2)]

      Bianchi, R.; Gervasio, G.; Marabello, D.
      Helvetica Chimica Acta 2001, 84, 722-734

  10. Experimental electron density in the triclinic phase of Co2(CO)6(mu-CO)(mu-C4O2H2) at 120 K

      Bianchi, R.; Gervasio, G.; Marabello, D.
      Acta Cryst. 2001, B57, 638-645

  11. Direct-space analysis of the Si-Si bonding pattern in the pi-bonded chain reconstructed Si(111)(2x1) surface

      Cargnoni, F.; Gatti, C.
      Theor. Chem. Acc. 2001, 105, 309-322

  12. Reactive Behavior of the [LiH2]+ System. I. Evaluation of the Lower-lying Electronic Potentials for the Collinear Geometries

      Bodo, E.; Gianturco, R.; Martinazzo, R.; Raimondi, M.
      J. Phys. Chem. A 2001, 105, 10986-10993

  13. Reactive Behavior of the [LiH2]+ System. II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations

      Bodo, E.; Gianturco, R.; Martinazzo, R.
      J. Phys. Chem. A 2001, 105, 10994-11000

  14. Computed orientational anisotropy and vibrational couplings for the Li+H interaction potential

      Bodo, E.; Gianturco, R.; Martinazzo, R.; Raimondi, M.
      European Physical Journal D 2001, 15, 321

  15. Possible reaction paths in the LiH2+ chemistry: a computational analysis of the interaction forces

      Bodo, E.; Gianturco, R.; Martinazzo, R.; Raimondi, M.
      Chemical Physics 2001, 271, 309

  16. Spin correlation function of benzene and naphthalene from spin-coupled wave functions

      Bomfleurs, B.; Voitlander, J.; Sironi, M.; Raimondi, M.
      Journal of Chemical Physics 2001, 114, 1505

  17. The structure of lithium and potassium cations coordinated by ammonia molecules in the gas phase as revealed by ab initio SCF-MI calculations

      Famulari, A.; Calderoni, G.; Moroni, F.; Raimondi, M.; Karadakov, P. B.
      Journal of Molecular Structure - Theochem 2001, 549, 85

  18. Application of DIIS technique to improve the convergence properties of the SCF-MI algorithm

      Famulari, A.; Calderoni, G.; Moroni, F.; Raimondi, M.; Karadakov, P. B.
      Journal of Molecular Structure - Theochem 2001, 549, 95

  19. A multireference valence bond approach to electronic excited states

      Martinazzo, R.; Famulari, A.; Raimondi, M.; Bodo, E.; Gianturco, F. A.
      Journal of Chemical Physics 2001, 115, 2917

  20. Ab initio study of the crystallographic solvation pattern of the cytosine-guanine base pair in DNA

      Moroni, F.; Famulari, A.; Raimondi, M.;
      Journal of Physical Chemistry A 2001, 105, 1169

  21. Ab initio non-orthogonal approaches to the computation of weak interactions and of localised molecular orbitals for QM/MM procedures

      Raimondi, M.; Famulari, A.; Specchio, R.; Sironi, M.; Moroni, F.; Gianinetti, E.
      Journal of Molecular Structure - Theochem 2001, 573, 25-42

  22. Ab initio study of helium dimer

      Specchio, R.; Famulari, A.; Raimondi, M.;
      Journal of Molecular Structure - Theochem 2001, 549, 77

  23. Quantum size effects in metal films: Energies and charge densities of Pb(111) grown on Cu(111)

      Materzanini, G.; Saalfrank, P.; Lindan, P. J. D.
      Phys. Rev. B 2001, 63, 235405

  24. Solid-State Behaviour of the Dichlorobenzenes: Actaul, Semi-Virtual and Virtual Crystallography

      Boese, R.; Kirchner, M. T.; Dunits, J. D.; Filippini, G.; Gavezzotti, A.
      Helvetica Chimica Acta 2001, 84, 1561-1577

  25. C2-Symmetric sulfur derivatives of 2,2',3,3'-tetramethoxybiphenyl

      Delogu, G.; Fabbri, D.; Dettori, M. A.; Forni, A.; Casalone, G.
      Tethrahedron: Asymmetry 2001, 12, 1451-1458

  26. Intermolecular recognition between hydrocarbon oxygen-donors and perfluorocarbon iodine-acceptors: the shortest O---I non-covalent bond

      Messina, M. T.; Metrangolo, P.; Panzeri, W.; Pilati, T.; Resnati, G.
      Tetrahedron 2001, 57, 8543-8550

  27. 4,4'Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphenyl

      Pilati, T.; Metrangolo, P.; Resnati, G.
      Acta Cryst. 2001, C57, 113-114

  28. Two 17-hydroxy-9(10->5)-abeo-estr-4-ene-3,10-diones

      Pilati, T.; Casalone G.
      Acta Cryst. 2001, C57, 495-496

  29. Azomethine Ylide Cycloaddition/Reductive Heterocyclization Approach to Oxindole Alkaloids: Asymmetric Synthesis of (-)-Horsfiline

      Cravotto, G.; Giovenzana, G. B.; Pilati, T.; Sisti, M.; Palmisano, G.
      J. Org. Chem. 2001, 66, 8447-8453

  30. Masked constrained cysteines: diastereoselective and enantioselective synthesis of 1-amino-2-mercaptocyclopropanecarboxylix acid derivatives

      Clerici, F.; Gelmi, M. L.; Pocar, D.; Pilati, T.
      Tetrahedron: Asymmetry 2001, 12, 2663-2669

  31. Regiochemical aspects of intramolecular cycloadditions of nitrones derived from N-(2-alkenyl)-2-pyrrolecarbaldehydes. Competitive entries to pyrrolizidine and indolizidine derivatives

      Broggini, G.; La Rosa, C.; Pilati, T.; Terraneo, A.; Zecchi, G.
      Tetrahedron 2001, 57, 8323-8332

  32. Stereoselective intramolecular cycloadditions of homochiral N-alkenoyl aryl azides

      Broggini, G.; Garanti, L.; Molteni, G.; Pilati, T.
      Tetrahedron: Asymmetry 2001, 121201-1206

  33. Herringbone Infinite Networks Formed by Terpyridine and Haloperfluoroarene Modules

      Messina, M. T.; Metrangolo, P.; Resnati, G.; Quici, S.; Manfredi, A.; Pilati, T.
      Supramolecular Chemistry 2001, 12, 405-410

  34. Regioselective intramolecular cycloaddition of C-(1-acryloyl-2-pyrrolyl)-N-benzylnitrone: entry to 6-hydroxy-5-oxoindolizidines

      Broggini, G.; Pilati, T.; Terraneo, A.; Zecchi, G.
      Heterocycles 2001, 55, 1987-1992

  35. L-alanine benzylester as chiral inductor: synthesis of enentiopure pyrazolo[1,5-a]-[1,4]benzodiazepine-4-ones via intramolecular nitrilimine cycloadditions

      Broggini, G.; Garanti, L.; Molteni, G.; Pilati, T.
      Synthetic Communications 2001, 31, 2649-2656

  36. Synthesis of enentiopure pyrrolo[3,4-c]pyrazole derivatives via intramolecular cycloaddition of homo-chiral nitrilimines

      Broggini, G.; Molteni, G.; Pilati, T.; Zecchi, G.
      Synthetic Communications 2001, 31, 3799-3806

  37. Asymmetric Synthesis of 2-Amino-3-hydroxynorbornene-2-carboxylic Acid Derivatives

      Abbiati, G.; Clerici, F.; Gelmi, M. L.; Gambini, A.; Pilati, T.
      J. Org. Chem. 2001, 66, 6299-6304

  38. Steric Control of Conductivity in Highly Conjugated Polythiophenes

      Benincori, T.; Consonni, V.; Gramatica, P.; Pilati, T.; Rizzo, S.; Sannicolò, F.; Todeschini, R.; Zotti, G.
      Chemistry of Materials 2001, 13, 1665-1673

  39. A Library of Pyranocoumarin Derivatives via a One-Pot Three-Component Hetero Diels-Alder Reaction

      Cravotto, G.; Nano, G. M.; Palmisano, G.; Pilati, T.; Tagliapietra, S.
      J. Heterocyclic Chem. 2001, 38, 965-970

  40. EPR Investigation of Superparamagnetism in Nanometric-Size LaFeO3+-delta and La2NiO4+-delta Perovskites

      Oliva, C.; Forni, L.
      Appl. Magn. Reson. 2001, 20, 531-538

  41. Characterisation by EPR and other techniques of La1-xCexCoO3+delta perovskite-like catalysrs for methane flameless combustion

      Oliva, C.; Forni, L.; D'Ambrosio, A.; Navarrini, F.; Stepanov, A.D.; Kagramanov, Z. D.; Mikhailichenko, A. I.
      Applied Catalysis A: General 2001, 205, 245-252

  42. Catalytic flameless combustion of methane over perovskites prepared by flame-hydrolysis

      Rossetti, I.; Forni, L.
      Applied Catalysis B: Environmental 2001, 33, 345-352

  43. Study of Fe-silicalite catalyst for the N2O oxidation of benzene to phenol

      Leanza, R.; Rossetti, I.; Mazzola, I.; Forni, L.
      Applied Catalysis A: General 2001, 205, 93-99

  44. The Role of Acid Site Strength in the Beckmann Rearrangement

      O'Sullivan, P.; Forni, L.; Hodnett, B. K.
      Ind. Eng. Chem. Res. 2001, 40 1471-1475

2000

  1. Infrared intensities. Use of the CH-stretching band intensity as a tool for evaluating the acidity of hydrogen atoms in hydrocarbons

      M. Gussoni, C. Castiglioni
      Journal of Molecular Structure, 2000, 521, 1-18

  2. Physical Mechanisms of Spin Echoes. I. Two-pulse Locked Echo

      A. Ponti
      Molec. Phys., 2000, 98, 815-827

  3. DFT Based Regioselectivity Criteria for Cycloaddition Reactions

      A. Ponti
      J. Phys. Chem. A, 2000, 104, 8843-8846

  4. Experimental charge density of alpha-glycine at 23 K.

      R. Destro, P. Roversi, M. Barzaghi, R.E. Marsh
      Journal of Physical Chemistry A, 2000, 104, 1047-1054

  5. Structural Study of the Solid State Photoaddition Reaction of Arylidenoxindoles

      Milanesio M., Viterbo D., Albini A., Fasani E., Bianchi R., Barzaghi M.
      Journal of Organic Chemistry, 2000, 65, 3416-3425

  6. X-ray structures and anionotropic rearrangements of di-tert-butyl-substituted thiiranium and thiirenium ions. A structure-reactivity relationship.

      R. Destro, V. Lucchini, G. Modena, L. Pasquato
      Journal of Organic Chemistry, 2000, 65, 3367-3370

  7. Electrostatic potential of a new angiotensin II receptor antagonist from X-ray diffraction and ab initio calculations.

      Soave, R.; Destro, R.; Belvisi, L.; Scolastico, C.
      In "Electron, Spin and Momentum Densities and Chemical Reactivity", Paul G. Mezey, Beverly E. Robertson Editors. Kluwer Academic Publishers: Dordrecht (The Netherlands): 2000, 275-283

  8. Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1x1) surfaces

      Cargnoni, F.; Gatti, C.; May, E.; Narducci, D.
      J. Chem. Phys., 2000, 112, 887-899

  9. Access to Pyrrolo- and Pyrido[1,2-a]indole Derivatives by Intramolecular Nitrone Cycloadditions. Effect of the Steric Factors on the Regioselective Product Formation

      Beccalli E.M., Broggini G., La Rosa C., Passarella D., Pilati T., Terraneo A., Zecchi G.
      Journal of Organic Chemistry, 2000, 65, 8924-8932

  10. Steric and Electronic Effects in Methyl-Substituted 2,2'-Bipyrroles and Poly(2,2'-Bipyrrole)s: Part I. Synthesis and Characterization of Monomers and Polymers

      Benincori T., Brenna E., Sannicolò F., Zotti G., Zecchin S., Schiavon G., Gatti C., Frigerio G.
      Chemistry of Materials, 2000, 12, 1480-1489

  11. Steric and Electronic Effects in Methyl-Substituted 2,2'-Bipyrroles and Poly(2,2'-Bipyrrole)s: Part II. Theoretical Investigation on Monomers

      Gatti C., Frigerio G., Benincori T., Brenna E., Sannicolò F., Zotti G., Zecchin S., Schiavon G.
      Chemistry of Materials, 2000, 12, 1490-1499

  12. Experimental Electron Density Analysis of Mn2(CO)10: Metal-Metal and Metal-Ligand Bond Characterization

      Bianchi R., Gervasio G., Marabello D.
      Inorganic Chemistry, 2000, 39, 2360-2366

  13. Spatial Energetics of Protonated LiH: Lower-Lying Potential Energy Surfaces from Valence Bond Calculations

      Bodo E., Gianturco F.A., Martinazzo R., Forni A., Famulari A., Raimondi M.
      Journal of Physical Chemistry A, 2000, 104, 11972-11982

  14. Erratum: F-Center in Sodium-Electro-Sodalite as a physical manifestattion of a non-nuclear attractor in the alectron density.

      Madsen G.K.H., Gatti C., Iversen B.B., Damjanovic Lj., Stucky G.D., Srdanov V.I.
      Phys. Rev. B, 2000, 61, 2380-2380.

  15. Evolution of energetics and bonding of compact self-interstitial clusters in Si

      Bongiorno A., Colombo L., Cargnoni F., Gatti C., Rosati M.
      Europhysics Letters, 2000, 50, 608-614

  16. Quantum Monte Carlo Investigation of small 4He clusters with a 3He impurity

      Bressanini D., Zavaglia M., mella M., Morosi G.
      Journal of Chemical Physics, 2000, 112, 717-722

  17. Diastereoselective synthesis of bis(3,5)pyrazolophanes by sequential inter- and intramolecular cycloadditions of homochiral nitrilimines

      Broggini G., Molteni G., Pilati T.
      Tetrahedron Computer Methodology, 2000, 11, 1975-1983

  18. Quantum Monte Carlo study of the H- impurity in small helium clusters

      Casalegno M., Mella M., Morosi G., Bressanini D.
      Journal of Chemical Physics, 2000, 112, 69-76

  19. Stereoselective synthesis of a new enantiopure tricyclic beta-lactam derivative via a tricarbonyl(eta6-arene)chromium(0) complex

      Del Buttero P., Baldoli C., Molteni G., Pilati T.
      Tetrahedron Asymmetry, 2000, 11, 1927-1941

  20. 6,6'-Dibromo-3,3'dimethoxy-2,2'-dihydroxy-1,1'biphenyl: preparation and resolution

      Delogu G., Fabbri D., Dettori M.A., Casalone G., Forni A.
      Tetrahedron Asymmetry, 2000, 11, 1827-1833

  21. Chiral nonracemic C2-symmetric biphenyls by desymmetrization of 6,6',2,2'-tetramethoxy-1,1'-biphenyl

      Delogu G., Fabbri D., Dettori M.A., Forni A., Casalone G.
      Tetrahedron Asymmetry, 2000, 11, 4417-4427

  22. Structure Refinement of Bazzite from Pegmatic and Miarolitic Occurrences

      Demartin F., Gramaccioli C.M., Pilati T.
      Canadian Mineralogist, 2000, 38, 1419-1424

  23. A Statistical Study of Density and Packing Variations among Crystalline Isomers

      Dunitz J.D., Filippini G., Gavezzotti A.
      Tetrahedron, 2000, 56, 6595-6601

  24. Molecular Shape and Crystal Packing: a Study of C12H12 Isomers, Real and Imaginary

      Dunitz J.D., Filippini G., Gavezzotti A.
      Helvetica Chimica Acta, 2000, 83, 2317-2335

  25. Effects of hydrated Mg++ interacting with the guanine site in cytosine-guanine nuclei acid base pair: an ab-initio Hartree-Fock study in the absence of basis set superposition error

      Famulari A., Moroni F., Sironi M., Gianinetti E., Raimondi M.
      Journal of Molecular Structure - THEOCHEM, 2000, 529, 209-217

  26. Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab-initio Hartree-Fock study in the absence of basis set superposition error

      Famulari A., Moroni F., Sironi M., Raimondi M.
      Computer and Chemistry, 2000, 24, 341-349

  27. Shannon information entropies of molecules and functional groups in the self-consistent reaction field

      Hò M., Clark B.J., Smith V.H., Weaver D.F., Gatti C., Sagar R.P., Esquivel R.O.
      Journal of Chemical Physics, 2000, 112, 7572-7580

  28. Perovskite catalysts for the catalytic flameless combustion of methane. Preparation by flame-hydrolysis and characterization by TPD-TPR-MS and EPR

      Leanza R., Rossetti I., Fabbrini L., Oliva C., Forni L.
      Applied Catalysis B - Environmental, 2000, 28, 55-65

  29. A diffusion Monte Carlo accurate interaction potential between H and PsH

      Mella M., Morosi G., Bressanini D.
      Journal of Chemical Physics, 2000, 112, 1063-1065

  30. Response to "Comment on 'Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?' " [J. Chem. Phys. 111, 108 (1999)]

      Mella M., Morosi G., Bressanini D.
      Journal of Chemical Physics, 2000, 112, 3928-3929

  31. Time step bias improvement in diffusion Monte Carlo simulations

      Mella M., Morosi G., Bressanini D.
      Physical Review E, 2000, 61, 6154-6159

  32. Positron and positronium chemistry by quantum Monte Carlo. V. The ground state potential energy curve of e+LiH

      Mella M., Morosi G., Bressanini D., Elli S.
      Journal of Chemical Physics, 2000, 113, 6154-6159

  33. Interactions at the outside faces of calix[4]arenes: two-dimensional infinite network formation with perfluoroarenes

      Messina M.T., Metrangolo P., Pappalardo S., Parisi M.F., Pilati T., Resnati G.
      Chemistry - A European Journal, 2000, 19, 3495-3500

  34. Crown ethers as pre-organised exo-receptors in the divergent recognition of alfa,omega-diiodoperfluoroalkanes

      Navarrini W., Metrangolo P., Pilati T., Resnati G.
      New Journal of Chemistry, 2000, 24, 777-780

  35. EPR Spectroscopy Revealing the Mechanism of the Methane Flameless Combustion Catalyzed by La0.9M0.1CoO3 (M = Eu, Ce)

      Oliva C., Forni L.
      Applied Magnetic Resonance, 2000, 18, 475-481

  36. Spin glass formation in La0.9Sr0.1CoO3 catalyst for flameless combustion of methane

      Oliva C., Forni L., Vishniakov A.V.
      Spectrochimica Acta Part A - Molecular Spectroscopy, 2000, 56, 301-307

  37. On the Electronic Structure of Li2 (X1Sigma+g) and Its Changes with Internuclear Distance

      Penotti F.E.
      International Journal of Quantum Chemistry, 2000, 78, 378-397

  38. On the Identification of Symmetry-Forbidden Spin Subspaces for Configurations Employing Nonorthogonal Orbitals

      Penotti F.E.
      International Journal of Quantum Chemistry, 2000, 78, 24-31

  39. SYMMOL - a program to find the maximum symmetry in an atom cluster: an upgrade

      Pilati T., Forni A.
      Journal of Applied Crystallography, 2000, 33, 417-417

  40. Direct Space Representation of the Metallic Bond

      Silvi B., Gatti C.
      Journal of Physical Chemistry A, 2000, 104, 947-953

  41. The transferability of extremely localized molecular orbitals

      Sironi M., Famulari A., Raimondi M., Chiesa S.
      Journal of Molecular Structure - THEOCHEM, 2000, 529, 47-54

  42. Applications of a variational coupled-electron pair approach to the calculation of intermolecular interactions in the framework of the VB theory: Study of the Van der Waals complex He-CH4

      Specchio R., Famulari A., Martinazzo R., Raimondi M.
      Journal of Chemical Physics, 2000, 113, 6724-6735

  43. On the origin of topological differences between experimental and theoretical crystal charge densities

      Volkov. A., Abramov Y., Coppens P., Gatti C.
      Acta Crystallographica Section A, 2000, A56, 332-339

  44. Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

      Volkov. A., Gatti C., Abramov Y., Coppens P.
      Acta Crystallographica Section A, 2000, A56, 252-258

  45. Spectroscopic Study of the Conformation of 2-Anilino-2-ethoxy-3-oxothiobutyric Acid Anilides

      Zaleska B., Socha R., Ciechanowicz-Rutkowska M., Pilati T.
      Monatshefte fur Chemie, 2000, 131, 1151-1160

  46. EPR and XRD as probes for activity and durability of LaMnO3 perovskite-like catalysts

      Oliva C., Forni L.
      Catalysis Communications, 2000, 1, 5-8

  47. BSSE free MCSF method for strong hydrogen bonds: investigation of H2O-HCL and NH3-HCl complexes

      Famulari A., Sironi M., Raimondi M.
      In "Quantum Systems in Chemistry and Physics, Vol 1: Basic Problems and Model Systems", A. Hernandez-Laguna et al. (Eds.). Kluwer Academic Publishers, Dordrecht (The Netherlands), 2000

  48. Interaction energy and density in water dimer. A quantum theory of atoms in molecules: insight on the effects of basis set superposition error removal.

      Gatti C., Famulari A.
      In "Electron, Spin and Momentum Densities and Chemical Reactivity", Paul G. Mezey, Beverly E. Robertson Editors. Kluwer Academic Publishers: Dordrecht (The Netherlands): Kluwer Book Series, "Understanding Chemical Reactivity", 2000, 21, 93-114.

  49. Modification of Roothan Equations for the Ab-Initio Calculations of Interactions in Large Molecular Systems in the Absence of Basis Set Superposition Error

      Raimondi M., Famulari A., Gianinetti E., Sironi M., Moroni F.
      In "Large-Scale Scientific Computations of Engineering and Environmental Problems II". M. Griebel, S.Margenov, P. Yalamov Eds. F. Vieweg & Sohn Verlagsgesellschaft mbH, Wiesbaden, 2000, 335-343

  50. Self Atom-Atom Empirical Potentials for the Static and Dynamic Simulations of Condensed Phases

      Gavezzotti A., Filippini G.
      In "Advances in the Computer Simulations of Liquid Crystals". P. Pasini and C. Zannoni Eds. Kluwer Academic Publishers: Dordrecht (The Netherlands): 2000, 235-250

1999

  1. Sulfur Electrophiles as Mechanistic Probe. New Insight in the Electrophilic Additions

      Lucia Pasquato, Riccardo Destro, Vittorio Lucchini, Giorgio Modena
      Phosphorus, Sulfur and Silicon, 1999, 153-154, 235-245

  2. Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements

      Bruno Lunelli, Raffaella Soave, Riccardo Destro
      Phys. Chem. Chem. Phys. 1999, 1, 1469-1477

  3. Asymmetric induction by the (S)-1-phenylethyl group in intramolecular nitrile imine cycloadditions giving enatiopure 3,3a-dihydro-pyrazolo[1,5-a][1,4]benzodiazepine-4(6H)-ones

      G. Broggini, G. Casalone, L. Garanti, G. Molteni, T. Pilati, G. Zecchi
      Tetrahedron-Asymmetry 1999, 10, 4447-4454

  4. Modelling the crystal structure of the 2-hydronitronylnitroxide radical (HNN): observed and computer generated polymorphs

      G. Filippini, A. Gavezzotti, J.J. Novoa
      Acta Crystallographica Section B-Structural Science 1999, B55, 543-553

  5. Sel-organization in molecular crystals, liquids and solutions: computer studies

      A. Gavezzotti, G. Filippini
      G. Tsoucaris (ed.), Current Challenges on Large Supramolecular Assemblies, Kluwer Academic Publishers, Amsterdam, 1999, 249-263

  6. The computer prediction of the assembling of organic molecules into crystals: a perspective

      A. Gavezzotti, G. Filippini
      Supramolecular Engineering of Synthetic Metallic Materials, Kluwer Academic Publishers, Amsterdam, 1999

  7. Rotationally inelastic collisions of LiH with He: a quasi-classical dynamics study

      A. Forni
      Journal of Molecular Structure (Theochem) 1999, 468, 73-83

  8. Compazrison between the surface acidity of solid catalysts determined by TPD and FTIR analysis of pre-adsorbed pyridine

      E. Selli, L. Forni
      Microporous and Mesoporous Materials 1999, 31, 129-140

  9. EPR analysis of La1-xMxMnO3+y (M = Ce, Eu, Sr) perovskitic catalysts for methane oxidation

      C. Oliva, L. Forni, P. Pasqualin, A. D'Ambrosio, A.V. Vishniakov
      Phys. Chem. Chem. Phys., 1999, 1, 355-360

  10. Mass and heat transfer in catalytic reactions

      L. Forni
      Catalysis Today 1999, 52, 147-152

  11. Carbon-supported promoted Ru catalyst for ammonia synthesis

      L. Forni, D. Molinari, I. Rossetti, N. Pernicone
      Applied Catalysis A: General 1999, 185, 269-275

  12. Study of Electrostatic Properties in three model sodalites: a different perspective on Bronsted acidity and host-guest interactions in zeolitic cages

      E. Fois, A. Gamba, G. Tabacchi
      I. Kiricsi, G. Pal-borbely, J.B. Nagy, H.G. Karge (Editors), "Porous Materials in Environmentally Friendly Processes", Studies in Surface Science and Catalysis, Vol. 125, Elsevier Science B.V., 1999, 285-292

  13. Ab initio molecular dynamics study of the Bronsted acid site in a gallium zeolite

      E. Fois, A. Gamba, G. Tabacchi
      Phys. Chem. Chem. Phys., 1999, 1, 531-536

  14. Hydrophobic effects: A computer simulation study of the temperature influence in dilute O2 aqueous solutions

      E. Fois, A. Gamba, C. Redaelli
      Journal of Chemical Physics 1999, 110, 1025-1035

  15. Dynamical Host/Guest Interactions in Zeolites: Framework Isotope Effects on Proton Transfer Studied by Car-Parrinello Molecular Dynamics

      E. Fois, A. Gamba
      The Journal of Physical Chemistry B, 1999, 103, 1794-1799

  16. Coalescence and Organization of Selfinterstitial Cluster in Silicon

      A. Bongiorno, L. Colombo, F. Cargnoni, C. Gatti, M. Rosati
      Proceedings 24th International Conference of Semiconductors (ICPS-24), Jerusalem, 2-8 august 1999, World Scientific, 1999

  17. F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density

      G.K.H. Madsen, C. Gatti, B.B. Iversen, Lj. Damjanovic, G.D. Stucky, V.I. Srdanov
      Physical Review B, 1999, 59, 12359-12369

  18. Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?

      M. Mella, G. Morosi, D. Bressanini
      Journal of Chemical Physics, 1999, 111, 108-114

  19. A spline approach to trial wave functions for variational and diffusion Monte Carlo

      D. Bressanini, G. Fabbri, M. Mella, G. Morosi
      Journal of Chemical Physics, 1999, 111, 6230-6237

  20. Quantum Monte Carlo calculations of molecular electron affinities: First-row hydrides

      G. Morosi, M. Mella, D. Bressanini
      Journal of Chemical Physics, 1999, 111, 6755-6758

  21. Linear Expansions of Correlated Functions: Variational Monte Carlo Case Study

      L. Bertini, D. Bressanini, M. Mella, G. Morosi
      International Journal of Quantum Chemistry, 1999, 74, 23-33

  22. EPR spectroscopy applied to spinel-like, to perovskite-like and to other mixed-oxide catalysts

      C. Oliva
      Recent Res. Devel. Applied Spectroscopy, 1999, 2, 205-229

  23. Synthesis and Transamination of Enaminones: Derivatives of 1-Phenyl-4-4(phenylhydroxymethylidene)-pyrrolidine-2,3,5-trione

      K. Ostrowska, M. Ciechanowicz-Rutkowska, T. Pilati, G. Zuchowski
      Monatshefte fur Chemie, 1999, 130, 555-562

  24. (R)-N-(1-Hydroxybut-2-yl)pyrrolidine-2,5-dione

      T. Pilati, G. Biju Kumar, Amrish C. Shah
      Acta Crustallographica Section C-Crystal Structure Communications, 1999, C55, 612-613

  25. Stereoselective Synthesis of beta-Sultams using Chiral Tricarbonyl(eta6-Arene)Chromium(0) Complexes

      C. Baldoli, P. Del Buttero, D. Perdicchia, T. Pilati
      Tetrahedron, 1999, 55, 14089-14096

  26. Camphor-based oxazaphospholanes as chiral templates for the enantioselective synthesis of alfa-chlorophosphonic acids

      G.B. Giovenzana, R. Pagliarin, G. Palmisano, T. Pilati, M. Sisti
      Tetrahedron: Asymmetry, 1999, 10, 4277-4280

  27. The first example of a (1R,2S,5R)-(-)-menthyl chiral auxiliarity in intramolecular nitrilimine cycloadditions: synthesis of enantiopure pyrazolo[1,5-a][4,1]benzoxazepines and pyrazolo[1,5-a][4,1]benzodiazepines

      G. Molteni, T. Pilati
      Tetrahedron: Asymmetry, 1999, 10, 3873-3876

  28. Stereoselective intramolecular cycloadditions of homochiral nitrile imines: synthesis of enentiomerically pure 3,3a-dihydro-pyrazolo[1,5-a][1,4]benzodiazepine-6(4H)-ones

      G. Broggini, L. Garanti, G. Molteni, T. Pilati, A. Ponti, G. Zecchi
      Tetrahedron: Asymmetry, 1999, 10, 2203-2212

  29. Resolution and Characterization of 2,2'-Bis(Diphenylphospino)-1,1'-Bibenzimidazole (BIMIP): the First Chiral Atropisometric Diphosphine Ligand with Hindered Rotation around N-N Bond

      P. Antognazza, T. Benincori, S. Mazzoli, F. Sannicolo', T. Pilati
      Phosphorus Sulfur and Silicon and the related elements, 1999, 144-146, 405-408

  30. Simulation of Magnetic Resonance Static Powder Lineshapes: A Quantitative Assessment of Spherical Codes

      A. Ponti
      Journal of Magnetic Resonance, 1999, 138, 288-297

  31. Simulation of one-dimensional magnetic resonance powder lineshapes reduced to area computation

      A. Ponti
      Chemical Physics Letters, 1999, 302, 224-230

  32. Ab Initio Modern Valence Bond Theory

      M. Raimondi, D.L. Cooper
      Topics in Current Chemistry, 1999, 203, 105-120

  33. The spin-coupled description of aromatic, antiaromatic and nonaromatic systems

      D.L. Cooper, J. Gerratt, M. Raimondi

  34. Hypercoordinate bonding to main group elements: the spin-coupled point of view

      D.L. Cooper, J. Gerratt, M. Raimondi

  35. A Spin-Coupled Investigation of the Electrophilic Addition of Hydrochloric Acid to Ethylene

      T. Thorsteinsson, A. Famulari, M. Raimondi
      International Journal of Quantum Chemistry, 1999, 74, 231-239

  36. Spin-Coupled Study of Hydrogen-Bonded Systems: The Nucleic Acid Pairs

      M. Raimondi, A. Famulari, E. Gianinetti
      International Journal of Quantum Chemistry, 1999, 74, 259-269

  37. A New Procedure to Optimize Core Orbitals in the Spin-Coupled Wave Function

      M. Sironi
      International Journal of Quantum Chemistry, 1999, 74, 145-151

  38. A new variational cupled-electron pair approach to the intermolecular interaction calculation in the framework of the valence bond theory: The case of the water dimer system

      R. Specchio, A. Famulari, M. Sironi, M. Raimondi
      Journal of Chemical Physics, 1999, 111, 6204-6210

  39. cis-[Pt(NH3)2]2+ coordination to the N7 and O6 sites of a guanine-citosine pair: disruption of the Watson-Crick H-bonding pattern

      A. Pelmenschikov, I. Zilberberg, J. Leszczynski, A. Famulari, M. Sironi, M. Raimondi
      Chemical Physics Letters, 1999, 314, 496-500

  40. Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations

      V.I. Pazzi, P.H.T. Philipsen, E.J. Baerends, G.F. Tantardini
      Surface Science, 1999, 443, 1-12

1998

  1. A Green's function for the density

      Bader R.F.W., Gatti C.
      Chemical physics letters 287, 233-238 (1998)

  2. Rate enhancement of 1,3-dipolar cycloaddition of N-methylindole: the singular role of Grignard reagents

      Benincori T., Sannicolo' F., Trimarco L., Bonati L., Grandi S., Pitea D., Gatti C.
      Journal of physical organic chemistry 11, 455-466 (1998)

  3. Experimental charge density study of the Mn-Mn bond in Mn2(CO)10 at 120 K

      Bianchi R., Gervasio G., Marabello D.
      Chemical communications , 1535-1536 (1998)

  4. Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K

      Bianchi R., Gervasio G., Viscardi G.
      Acta crystallographica section b-structural science 54, 66-72 (1998)

  5. Interaction anisotropy and quantum dynamics for vibrationally inelastic collisions of LiH(1Sigma) with He(1S)

      Bodo E., Buonomo E., Gianturco F.A., Kumar S., Famulari A., Raimondi M., Sironi M.
      Chemical physics 237, 315-331 (1998)

  6. Vibrational Heating Efficiency of LiH Molecules in Collision with He Atoms

      Bodo S., Kumar S., Gianturco F.A., Famulari A., Raimondi M., Sironi M.
      Journal of physical chemistry a 102, 9390-9398 (1998)

  7. Positron and positronium chemistry by quantum Monte Carlo. III. Ground state of [OH,Ps], [CH,Ps], and [NH2,Ps] complexes

      Bressanini D., Mella M., Morosi G.
      Journal of chemical physics 109, 5931-5934 (1998)

  8. Positron chemistry by quantum Monte Carlo. II. Ground-state of positron-polar molecule complexes

      Bressanini D., Mella M., Morosi G.
      Journal of chemical physics 109, 1716-1720 (1998)

  9. Stability and positron annihilation of positronium hydride L = 0, 1, 2 states: A quantum Monte Carlo study

      Bressanini D., Mella M., Morosi G.
      Physical review a 57, 1678-1685 (1998)

  10. Stability of four-body systems in three and two dimensions: A theoretical and quantum Monte Carlo study of biexciton molecules

      Bressanini D., Mella M., Morosi G.
      Physical review a 57, 4956-4959 (1998)

  11. Positronium chemistry by quantum Monte Carlo. I. Positronium-first row atom complexes

      Bressanini D., Mella M., Morosi G.
      Journal of chemical physics 108, 4756-4760 (1998)

  12. Angular Momentum and the Two-Dimensional Free Particle

      Bressanini D., Ponti A.
      Journal of chemical education 75, 916-917 (1998)

  13. Formation and annihilation of a bond defect in silicon: An ab initio quantum-mechanical characterization

      Cargnoni F., Gatti C., Colombo L.
      Physical review a 57, 170-177 (1998)

  14. Five 3,4-Dihydro-2H,5H-pyrano[3,2-c][1]-benzopyran-5-one Derivatives

      Casalone G., Pilati T., Binello A.
      Acta crystallographica section c-crystal structure communications 54, 1042-1047 (1998)

  15. Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function

      Clarke N.J., Raimondi M., Sironi M., Gerrat J., Cooper D.L.
      Theoretical chemistry accounts 99, 8-17 (1998)

  16. Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H2

      Clarke N.J., Sironi M., Raimondi M., Kumar S., Gianturco F.A., Buonomo E., Cooper D.L.
      Chemical physics 233, 9-27 (1998)

  17. Implementation of Gradient-Optimization Algorithms and Force Constant Computations in BSSE-Free Direct and Conventional SCF Approaches

      Famulari A., Gianinetti E., Raimondi M., Sironi M.
      International journal of quantum chemistry 69, 151-158 (1998)

  18. Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations

      Famulari A., Gianinetti E., Raimondi M., Sironi M., Vandoni I.
      Theoretical chemistry accounts 99, 358-366 (1998)

  19. Ab initio MO-VB study of water dimer

      Famulari A., Raimondi M., Sironi M., Gianinetti E.
      Chemical physics 232, 289-298 (1998)

  20. Hartree-Fock limit properties of the water dimer in absence of BSSE

      Famulari A., Raimondi M., Sironi M., Gianinetti E.
      Chemical physics 232, 275-287 (1998)

  21. New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions

      Famulari A., Specchio R., Sironi M., Raimondi M.
      Journal of chemical physics 108, 3296-3303 (1998)

  22. Two Diastereoisomers of 2-(Benzene-sulfonyl)-5-benzoyl-1-oxo-3-phenyl-2,5-diazaspiro[3,4]octan-7-yl Acetate

      Forni A.
      Acta crystallographica section c-crystal structure communications 54, 1320-1322 (1998)

  23. Two Macrocyclic Azacrown Ethers

      Forni A.
      Acta crystallographica section c-crystal structure communications 54, 1921-1923 (1998)

  24. Self-organization of small organic molecules in liquids, solutions and crystals: static and dynamic calculations

      Gavezzotti A., Filippini G.
      Chemical communications , 287-294 (1998)

  25. Extension of the SCF-MI Method to the Case of K Fragments one of which is an Open-Shell System

      Gianinetti E., Vandoni I., Famulari A., Raimondi M.
      Advances in quantum chemistry 31, 251-266 (1998)

  26. Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values

      Gussoni M., Rui M., Zerbi G.
      Journal of molecular structure 447, 163-215 (1998)

  27. Molecular similarity based on information entropies and distances

      Ho` M., Smith V.H., Jr., Weaver D.F., Gatti C., Sagar R.P., Esquivel R.O.
      Journal of chemical physics 108, 5469-5475 (1998)

  28. Structure-Activity Relationships in 16- and 17-Substituted 5-Androstenes: 3beta-Acetoxy-17beta-picolyl-5-androsten-16-one

      Lazar D., Stankovic S., Sakac M., Penov-Gasic K., Kovacevic R., Medic-Mijacevic L., Pilati T.
      Acta crystallographica section c-crystal structure communications 54, 1965-1968 (1998)

  29. A Test of the Suitability of CCD Area Detectors for Accurate Electron-Density Studies

      Macchi P., Proserpio D.M., Sironi A., Soave R., Destro R.
      Journal of applied crystallography 31, 583-588 (1998)

  30. EPR spin-trapping of hydroxyl radicals onto photocatalytic membranes immobilizing titanium dioxide, and spin adduct competition, as a probe of reactivity with aqueous organic micropollutants

      Morelli R., Bellobono I.R., Chiodaroli C.M., Alborghetti S.
      Journal of photochemistry and photobiology a-chemistry 112, 271-276 (1998)

  31. EPR characterisation of (CeO2)1-y(La2CuO4)y oxide mixtures and their catalytic activity for NO reduction by CO

      Oliva C., Forni L., Ezerets A.M., Mukovozov I.E., Vishniakov A.V.
      Journal of the chemical society-faraday transactions 94, 587-592 (1998)

  32. O- spin bags formation in (CeO2)0.75(La2CuO4)0.25 catalyst, after extended use for reduction of NO by CO

      Oliva C., Forni L., Vishniakov A.V.
      Applied magnetic resonance 14, 283-292 (1998)

  33. Unimportance of the Surrounding Lattice in the Adsorption of CO on Low-Coordinated Mg Sites of MgO

      Pelmenschikov A.G., Morosi G., Gamba A., Coluccia S.
      Journal of physical chemistry b 102, 2226-2231 (1998)

  34. Lattice-dynamical evaluation of atomic displacement parameters and thermodynamic functions for phenakite Be2SiO4

      Pilati T., Demartin F., Gramaccioli C.M
      Physics and chemistry of minerals 26, 149-155 (1998)

  35. Lattice-Dynamical Estimation of Atomic Displacement Parameters in Carbonates: Calcite and Aragonite CaCO3, Dolomite CaMg(CO3)2 and Magnesite MgCO3

      Pilati T., Demartin F., Gramaccioli C.M.
      Acta crystallographica section b-structural science 54, 515-523 (1998)

  36. Lattice-dynamical evaluation of atomic displacement parameters for coesite from an empirical force field with implications on thermodynamic properties

      Pilati T., Demartin F., Gramaccioli C.M.
      Physics and chemistry of minerals 25, 152-159 (1998)

  37. SYMMOL: a program to find the maximum symmetry group in an atom cluster, given a prefixed tolerance

      Pilati T., Forni A.
      Journal of applied crystallography 31, 503-504 (1998)

  38. Single-Crystal Vibrational Spectrum of Phenakite, Be2SiO4, and Its Interpretation Using a Transferable Empirical Force Field

      Pilati T., Gramaccioli C.M., Pezzotta F., Fermo P., Bruni S.
      Journal of physical chemistry a 102, 4990-4996 (1998)

  39. A Comment on the Theory of One-Dimensional Mixing-Frequency Electron Spin Echo Envelope Modulation (MIF-ESEEM) Spectroscopy

      Ponti A.
      Applied magnetic resonance 15, 1-9 (1998)

  40. Oscillatory FID and Single-pulse Echo: the Importance of Rephasing

      Ponti A.
      Molecular physics 95, 943-955 (1998)

  41. New ab initio VB interaction potential for molecular dynamics simulation of liquid water

      Raimondi M., Famulari A., Gianinetti E., Sironi M., Specchio R., Vandoni I.
      Advances in quantum chemistry 32, 263-284 (1998)

  42. Spin-coupled description of fluorocyclophosphazenes (NPF2)3, (NPF2)4, (NPF2)5

      Raimondi M., Sironi M., Gerratt J., Cooper D.L., Karadakov P.
      Journal of the chemical society-faraday transactions 94, - (1998)

  43. Highly Ordered Poly(cyclopentabithiophenes) Functionalized with Crown-Ether Moieties for Lithium- and Sodium-Sensing Electrodes

      Sannicolo' F., Brenna E., Benincori T., Zotti G., Zecchin S., Schiavon G., Pilati T.
      Chemistry of materials 10, 2167-2176 (1998)

  44. Pyrrolidinoindoline Alkaloids from Psychotria Colorata

      Verotta L., Pilati T., Tato' M., Elisabetsky E., Amador T.A., Nunes D.S.
      Journal of natural products 61, 392-396 (1998)

  45. Chemisorption on metal surfaces: dynamical simulations on parallel architectures

      Pazzi V.I., Terragni G., Tantardini G.F.
      in "Science and Supercomputing at CINECA", CINECA Ed., Bologna (1998)

  46. Interaction energies in glycine crystals from a charge density study at 23 K

      Destro R., Barzaghi M., Soave R., Marsh R.E.
      Bulletin of the Czech and Slovak Crystallographic Association, Vol. 5, Special issue A (XVIII European Crystallographic Meeting), p. 11, 1998

1997

  1. Two 1,5-disubstituted proline esters.
  2. Carbon-13 NMR of Citrinin in the solid state and in solutions.
  3. Detection and characterization of a reversible solid-solid phase transition at 147 K in crystalline 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione.
  4. Transferability of Empirical Force Fields in Silicates: Lattice-Dynamical Evaluation of Atomic Displacement Parameters and Thermodynamic Properties for the Al2OSiO4 Polymorphs.
  5. Lattice-dynamical evaluation of thermodynamic properties and atomic displacement parameters for beryl using a transferable empirical force field.
  6. Benyacarite, a new titanium-bearing phosphate mineral species from Cerro Blanco, Argentina.
  7. Diastereoselective Addition of Metal-Coordinated and "Naked" Nucleophilic Reagents to Norephedrine Derived 2-acyl-N-tosyl-Oxazolidines.
  8. Chiralatropisomeric five-membered biheteroaromatic diphosphines: new ligands of the bibenimidazole and biindole series.
  9. The Crystal Polymorphism of tetrolic Acid (CH3CCCOOH): A Molecular Dynamics Study of Precursors in Solution, and a Crystal Structure Generation.
  10. Energetic Aspects of Crystal Packing: Experiment and Computer Simulations.
  11. Stability of four-unit-charge systems: a Quantum Monte Carlo study.
  12. Analytical wavefunctions from Quantum Monte Carlo simulations.
  13. Absorption of water and methanol on silica hydroxyls: ab initio energy and frequency calculations.
  14. Absorption of water on silica hydroxyls: DFT calculations.
  15. Nonadiabatic wavefunctions as linear expansions of correlated exponentials. A Quantum Monte Carlo application to H2(+) and Ps2.
  16. Host/Guest Interactions and Femtosecond Scale Proton Exchange in a Zeolitic Cage.
  17. Structure and dynamics of nitrite sodalite: an ab initio study.
  18. A theoretical investigation on the chemical bonding of interstitial and vacancy defects in silicon during their migration.
  19. Vitamin C at 120 K: experimental and theoretical study of the charge density.
  20. Structural characterization of 4-cyanoimidazolium-5-olate, 4,4-diphenyl-5-imidazolinone and 4,5-dicyanoimidazole. A novel mesoionic compound and decoding of intermolecular hydrogen bonds.
  21. Interaction forces and energy transfer dynamics of LiH (1S+) and helium atoms. I. The ab initio evaluation of the lowest potential energy surface.
  22. Interaction forces and energy transfer dynamics of LiH (1S+) and helium atoms. II. Rotationally inelastic collisions and excitation efficiency.
  23. Theoretical investigation of Thiophene oligomers: a spin-coupled study
  24. Chemical bonding in oxofluorides of hypercoordinate sulfur
  25. The electronic structure of Borabenzene: combination of an aromatic p sextet and a reactive s framework
  26. Symmetry adaptation and utilization of point group symmetry in valence bond calculations, including CASVB.
  27. Study of the electronic structure of the allyl radical using spin-coupled valence bond theory.
  28. Spin-coupled valence bond study of the reaction between benzene and a methyl cation.
  29. Modern valence bond theory.
  30. On the effect of potential-energy cubic-spline interpolation error on Numerov-Cooley diatomic rovibrational levels.
  31. Structure-Acidity Relationships in 3- and 4-Substituted Benzoic Acids Studied by PM3 Calculations.
  32. Electron-Spin-Echo Envelope Modulation Arising from Hyperfine Coupling to a Nucleus of Arbitrary Spin.
  33. FTIR and EPR Characterization of Copper-Exchanged Mordenites and Beta Zeolites.
  34. FT-IR and EPR spectroscopic analysis of La(1-x)Ce(x)CoO3 perovskite-like catalysts for NO reduction by CO.
  35. Effects of Ultrasound Irradiation on the Properties of Biological Homogenates.
  36. Structural effects of interaction between lanthanum cuprate and cerium dioxide.
  37. Cu(2+)O(-) hole pairs and O(-) spin bags in La(2-x)M(x)CuO4 oxide mixtures.
  38. Photocatalysis and promoted photocatalysis during photocrosslinking of multifunctional acrylates in composite membranes immobilizing titanium dioxide.

1996

  1. Charge density in crystalline citrinin from X-ray diffraction at 19 K.
  2. Geometry and molecular parameters of 3,4- bis(dimethylamino)-3-cyclobutene-1,2-dione and its isomer bis(dimethylamino)squaraine. Combined study by IR spectroscopy, XRD and ab initio MO calculations.
  3. Diels-Alder Reaction of (Z)-Ethyl-3-[(1- ethoxycarbonyloxy-2-methoxy)ethenyl]-2- (ethoxycarbonyloxy)indole-1-carboxylate. Synthesis of the Carbazole Alkaloid Carbazomycin B.
  4. Tricarbonyl(h6 Arene)Chromium(0) Complexes as Chiral auxiliaries: Asymmetric synthesis of b- Aminoesters and b-Lactams by Reformatsky Condensation.
  5. New Class of Chiral Diphosphine Ligands for Highly Efficient Transition Metal-Catalyzed Stereoselective Reactions: The Bis(diphenylphosphino) Five-membered Biheteroaryls.
  6. Atomic displacement parameters for Garnets: a lattice- dynamical evaluation.
  7. Lattice-dynamical evaluation of atomic displacement parameters for minerals and its implications: the example of diopside.
  8. Sigismundite, (Ba,K,Pb)Na3(Ca,Sr)(Fe,Mg,Mn)14Al(OH)2(O4)12, a new Ba-rich member of the arrojadite group from Spluga valley, Italy.
  9. Computer prediction of organic crystal structures using partial X-ray diffraction data.
  10. Wave-function optimization by least-squares fitting of the exact wavefunction sampled by Quantum Monte Carlo
  11. Single and multiple Lewis sites of MgO: a combined IR and ab initio study with CD3CN as a molecular probe.
  12. The hydrophobic hydration of oxygen: a Monte Carlo investigation.
  13. Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III).
  14. A Simulation Study of the Chemisorption Dynamics of Molecular Hydrogen on the Ni(111) Surface.
  15. Generalization of the Optimized-Basus-Set Multi- Configuration Spin-Coupled Methods for the Calculation of Atomic and Molecular Electronic Wave Functions.
  16. Three Protected Tetrapeptides
  17. Modern Valence Bond representations of CASSCF Wavefunctions.
  18. A modern valence bond approach for interatomic potentials.
  19. Modifications of Roothaan equations to exclude BSSE from Molecular Interaction calculations.
  20. Optimized Spin-Coupled Virtual Orbitals
  21. Chemical Bonding in Oxohalides of Hypercoordinate Nitrogen and Phosphorus.
  22. Modern Valence Bond Description of the electron structure of benzocyclobutadiene.
  23. The extraordinary electronic structure of N2S2.
  24. Radical produced in the photopolymerization of multifunctional monomers, as probes of the polymeric structure.
  25. Protective effect of the nitroxide tempol against the cardiotoxicity of adriamycin.
  26. La-Ce-Co perovskites as catalysts for exhaust gas depollution.
  27. Effect of thermal treatment on the EPR spectrum and on catalytic properties of pure Co3O4.
  28. Electron paramagnetic resonance spectra of CeO2 catalyst for CO oxidation.
  29. ` "Wave Packet Simulations of the Physisorption of Molecular Hydrogen on the (001) Surface of Copper"
  30. "Dynamical Simulation Study of the Adsorption of Oxygen on the (110) Surface of Silver"
  31. "Studio teorico dell'adsorbimento di molecole semplici su superfici metalliche"

1995

  1. Thermal Parameters of alpha-Quartz: a Lattice-Dynamical Calculation.
  2. Diastereoselective Addition of Organometallic Reagents to Nor-Ephedrine-Derived 2-Acyl-N-Tosyl-Oxalidines.
  3. Five 3,3'-Bridged 2,2'-Dithiophenes
  4. Methyl-3,5-Dinitro-trans-cinnamate
  5. Absolute Configuration of Mutilin, 5-Acetylmutilin and 5-Bromoacetylmutilin.
  6. Bond lengths and beyond.
  7. A new non-peptide angiotensin II receptor antagonist.
  8. Orthorombic and Monoclinic 2,3,7,8-Tetramethoxythianthrene: Small Structural Difference - Large Lattice Change.
  9. Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural Implications.
  10. Molecular simmetry, melting temperatures and melting enthalpies of substituted benzenes and naphthalenes.
  11. Ab initio chemisorption studies of H on Fe(110)
  12. Many-electron correlated exponential wavefunctions. A Quantum Monte Carlo Application to H2 and He2(+)
  13. A check of quantum chemical molecular models of adsorption on oxides against experimental IR data.
  14. Acid-catalyzed dehydration of ethylmethylphenylcarbinol in phenol-ethylmethylketrone mixtures.
  15. The nature of the platinum-phosphine bond. An ab initio Hartree-Fock and Density Functional study.
  16. Inhibition of photosystems primary photochemistry by photogenerated protons.
  17. Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate.
  18. Aromatic electrophilic substitution. A modern valence bond study.
  19. Modern valence-bond description of the ground state of Li2(-)
  20. Bonding in YXXY dihalides and dihydrides of dioxygen and disulfur.
  21. Modern valence bond description of (CH3)4Li4.
  22. Modern valence-bond description of bonding in strained three-membered rings: cyclopropane, aziridine, ethene oxide, phosphirane and thiirane.
  23. The unusual coordination of carbon atoms in bicyclic 1,6-methano[10]annulene: a modern valence bond study.
  24. The electronic structure of cyclooctatetraene and the modern valence-bond understanding of antiaromaticity.
  25. SPINS - A collection of algorithms for symbolic generayion and transformation of many-electron spin eigenfunctions
  26. The nature of the carbon-carbon bond in the C2 and C2H2 molecules.
  27. A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface.
  28. Dynamics and intrinsic viscosity of star polymers in poor solvents
  29. -
  30. -
  31. -
  32. Differential Inhibition of Superoxide, Hydroxyl and Peroxyl Radicals by Nimesulide and Its Main Metabolite 4-Hydroxynimesulide
  33. Quantum monte Carlo in chemistry.

1994

  1. Effects of oxygen on surface reconstruction of carbon
  2. A quantum Monte Carlo simulation of the two-dimensional H@<2 molecule
  3. Thermal Parameters of &alpha-Quartz : a Lattice-Dynamical Calculation.
  4. Paraniite-(Y), a new tungstate arsenate mineral from Alpine fissures.
  5. Fetiasite, a new arsenite mineral: Its description and structure determination
  6. Structure of Two 1,3,5-Substituted-2-Pyrazolines.
  7. Methyl 5-Cyano-1-((2-(methoxycarbonil)-phenyl))-4,5-dihydro-3-pyrazolecarboxy ate
  8. Synthesis of the Carbazole Alkaloids Hyellazone and 6-Chlorohyellazone and Related Derivatives.
  9. 2-Ethoxycarbonyloxy-3-ethynindoles from Indol-2(3H)-ones
  10. Reaction of Benzoyl(thioacetanilides with alpha, beta-Unsaturated Nitriles; Synthesis of Functionalyzed Pyridines and Thiazoles.
  11. Stereoselective Conjugate Addition of Propionate Ti Ate Enolate to Unsaturated Chiral Ketones: a New Insight in the Reaction Mechanism
  12. P-RISCON: a real-space scavenger for crystal structure determination from powder diffraction data.
  13. Solvated alkali atoms and electron transfer paramagnetic ion pairs: some common trends from computer simulation studies.
  14. Geometry of the intermolecular X-H...Y (X,Y=N,O) Hydrogen Bond, and Calibration of Empirical Hydrogen Bond Potentials.
  15. The crystal structure of 1,3,5-Triamino-2,4,6-Trinitrobenzene: Centrosymmetric or Non-centrosymmetric?
  16. Are Crystal Structure Predictable?
  17. La-En-cuprates as catalysts for phenol oxidation
  18. Dimerization of 1-butene over Ni-zeolitic catalysts: a serach for linear dimers.
  19. Conversion of sec-butylbenzene over synthetic zeolites.
  20. Ageing of fresh and used Ca-Sr-cuprate-based catalysts
  21. One-step synthesis of 2,6-lutidine from acetone, ammonia and methanol.
  22. Spin-Coupled Study of the electronic Structure of Polyenyl Radicals
  23. The calculation of molecular response properties using perturbed spin-coupled wave functions. I. Basic theory.
  24. The calculation of molecular response properties using perturbed spin-coupled wave functions. II. Applications to the H@<2@< and LiH molecules.
  25. Spin-coupled valence bond study of the potential energy surface for the interaction He...LiH
  26. The Coulson-Fisher + r(1-2) wavefunction for H2
  27. Spin correlations in _-electron systems from spin-coupled wavefunctions. I. Theory and first applications.
  28. Spin correlation in _-electron systems from spin-coupled wavefunctions. II. Further applications.
  29. Chemical bonding to hypercoordinated second-row atoms : d orbital participation versus democracy.
  30. Spin-coupled description of organic reaction pathways: the cycloaddition reaction of two ethene molecules
  31. Antiherpesvirus activity of the combination of 5-iodo-2'-deoxycytidine with methotrexate : an in-vitro and in-vivo study.
  32. Direct Minimization of the Energy in Density Functional Theory.
  33. The Electric Field Gradient at the N nuclei and the topology of the charge distribution in the protonation of urea.
  34. Crystal Field Effects on the topological properties on the electron density in the molecular crystals: the case of urea.
  35. Kinetic study on thermal polymerization and cross-linking of pre-irradiated 1,4-butanediol diacrylate
  36. EPR/ENDOR Characterization of Radicals produced in the Photopolymerization of a Dimethacrylate Monomer
  37. Free Radicals Scavenging Action and Anti-enzyme Activities of Procyanidines fromVitis vinifera
  38. Non covalent interactions in organic crystals, and calibration of empirical force fields.
  39. Fenomeni di trasporto

1993

  1. On predicting scan profiles: the nature of the "Aberration Function"
  2. Preliminary results of a 20 K X-ray study of Citrinin.
  3. Atomic thermal parameters and thermodynamic functions for chrysoberyl (BeAl2O4) from vibrational spectra and transfer of empirical fields.
  4. Atomic thermal parameters and thermodynamics functions for corundum (alpha-Al2O3) and bromellite (BeO): a lattice-dynamical estimate.
  5. A crystal-chemical investigation of Alpine Gadolinite.
  6. The first occurrence of musgravite as faceted gemstone.
  7. The crystal structure of a mineral related to paulkorrite.
  8. The crystal packing of chlorine- and sulfur-containing crystals.
  9. Empirical intermolecular potentials for organic crystals: the 6-exp approximation revisited.
  10. Possible control and prediction of crystal structure: optimized potential functions for non-hydrogen bonded organic crystals.
  11. Monoclinic and triclinic tetraisopropyl-p-phenylendiamine: to what extent do n/pi interaction determine structures?
  12. Synthesis and CLOGP correlation of imidooxy anticonvulsants.
  13. Regio- and diastereo-selective synthesis of dimeric lignans using oxidative coupling.
  14. Synthesis of [a] annulated carbazoles from indol-2,3-dione.
  15. Molecular Tapes based on CN ... Cl interactions.
  16. Cycloaddition reactions of N-phenylsulfanyl-1-azabuta-1,3-dienes wiith mesoionic 2,4-diphenyl-1-methyl-1,3-oxazolium-5-azide.
  17. Structures of the natural alkaloids vincadifformine and 8-oxo-tabersonine.
  18. Reaction of alpha-halohydrazones with primary thioamides.
  19. Antisymmetry in Quantum Monte Carlo methods.
  20. Antisymmetry in the Quantum Monte Carlo method with the A function technique.
  21. Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry.
  22. Expansion of the spin-coupled wavefunction in Slater determinants.
  23. On the role of different spin bases within spin-coupled theory.
  24. Bent versus sigma-pi bonds in ethene and ethyne: the spin-coupled point of view.
  25. The lowest singlet and triplet state of o-benzyne: spin-coupled interpretation of the electronic structure at CASSCF equilibrium geometries.
  26. Are Bader Electron Populations Atomic Size Dependent ?
  27. Catalytic activity of polypodands and glymes under solid-liquid phase-transfer catalysis conditions. A molecular mechanics study.
  28. Mechanisms of methanol absorption on silicalite and silica. IR spectra and ab initio calculations.
  29. Effects od oxygen on surface reconstruction of carbon.
  30. Interaction of NO with Ca, Sr, and Ca-Sr cuprates.
  31. One step 2,6-lutidine synthesis from acetone, ammonia and methanol.
  32. Structural analysis and catalytic activity of sol-gel-prepared Zn-Cr-O.
  33. Desorption study in catalytic synthesis of 2-methylpyrazine over Zn-Cr-O.
  34. Electron paramagnetic resonance study of La cuprate-based catalysts for phenol oxidation.
  35. La-Eu cuprates as catalysts for phenol oxidation.
  36. EPR characterization and thermal decay of radicals trapped in a photopolymerized triacrylate monomer.
  37. Piridines manufacture after 1970.
  38. Principi di Chimica Fisica

1992

  1. Oxazol-5(4H)-ones. Part 7. New synthesis of axazolo[5,4-b]pyridines.
  2. Experimental vs. theoretical topological properties of charge density distributions. An application to the L-alanine molecule studied by X-ray diffraction at 23K.
  3. The importance of accurate crystal structure determination of uranium minerals. II. Soddyite (UO2)(SiO4).2H2O
  4. The structure of a New Natural Tungstate Arsenate, [Ca2Y(AsO4)(WO4)2], structurally related to Scheelite.
  5. A first occurrence of euclase in the Swiss Alps: discovery and refinement of the crystal structure.
  6. Molecular packing of crystalline azahydrocarbons.
  7. A quantitative analysis of the relative importance of symmetry operations in organic molecular crystals.
  8. Molecular organization in crystalline Co2(CO)8 and Fe2(CO)9 and search for alternative packings for Co2(CO)8
  9. Crystal structure versus molecular structure: new developments
  10. Structure of an anti-arrhythmic and hypotensive agent
  11. Molecular recognition via C-H...O hydrogen bonding. Crystal structure of the 1:1 complex 4-nitrobenzoic acid / 4-(N,N-dimethylamino)benzoic acid.
  12. Diastereoselective addition of metal-coordinated and naked tri-sec-butyl-borihydrydes to norephedrine-derived 2-acetyloxazolidine
  13. Synthesis of pyrrolo[1,2-c]quinazoline derivatives.
  14. Synthesis of [a] annulated carbazoles from indol-2(3H)-one
  15. Spin coupled description of lithium clusters
  16. Chemical bonding to Li clusters: interaction of Li5 with H atoms.
  17. The spin coupled description of cyclobutadiene
  18. The charge transferof N(4+) with atomic hydrogen.
  19. Nitranions and their precursors: charge density rearrangements and NMR chemical shifts changes
  20. Molecular modeling of organophosphorus podands and their complexes with alkali cations
  21. Quantum chemical interpretation of IR data on surface OH groups. II. Methanol absorption on silica and zeolites.
  22. Quantum chemical molecular models of oxides. III. On the mechanisms of water interaction with the terminal OH group of silica
  23. Charge layering in polar liquids
  24. An optimized orbital transformation
  25. Quantum chemical molecular models of oxides. I. Reproduction of stretching vibrational frequenciesof surfaces OH groups
  26. On the adiabatic dynamics of paramagnetic ion pairs
  27. Nitrile oxides in medicinal chemistry. 4. Chemoenzymatic synthesis of chiral heterocyclic derivatives.
  28. Unknown
  29. Unknown
  30. Structural analysis of some alkaline-earth-metal-copper oxide catalysts for hydrocarbon oxidation or NO decomposition
  31. XPS study on barium promoted copper chromite catalyst
  32. XPS characterization of oxide powders heated in situ, in vacuo or in hydrogen
  33. Low temperature interactions between molecular hydrogen and zirconia: effects on the composition, charge and wettability of the surface
  34. EPR study of triplet defects in Ca2CuO3
  35. EPR study of triplet defects in SrCuO2
  36. TENSOR: a program to extract hyperfine tensors from single-crystal EPR and ENDOR data
  37. EPR/ENDOR study of the decay of trapped radicals in photopolymerized butane-1,4-diol diacrylate
  38. EPR investigation of radical formation and decay in photopolymerization of difunctional monomers
  39. Practical problems in calculating thermodynamic functions for crystalline substances from empirical force fields.
  40. Properties of atoms and chemical nature of bonds in molecules, clusters and solids as derived from a topological analysis of theoretical or/and experimental charge densities.
  41. Unknown

1991

  1. Total Electronic Charge Density of L-Alanine from X-ray Diffraction at 23 K.
  2. Oxazol-5(4H)-ones. Part 7. New Synthesis of oxazolo((5,4-b))pyridines.
  3. Proton transfer in the solid state: thermodynamic parameters from X-ray study inthe temperature range 20-293 K.
  4. Antisymmetry in the Quantum Monte Carlo Method without a Trial Function.
  5. Imidazoles and Pyrrolo((2,3-d))isoxazoles from Isaxazol-5(4H)-ones.
  6. 1,3-Dipolar cycloaddition reactions of azomethine ylides on enantiomerically pure (E)-gamma-alkoxy-alpha,beta-unsatured esters.
  7. Alpine monazite: further data.
  8. The chemical composition of xenotime from fissures and pegmatites in the Alps.
  9. The importance of accurate crystal structure determination of uranium minerals. I. Phosphuranylite KCa(H3O)3(UO2)7(PO4)4O4.8H2O.
  10. Crystal packing and lattice energies of polythienyls calculations and predictions.
  11. Generation of possible crystal structure from the molecular structure.
  12. Molecular packing and other structural properties of crystalline oxohydrocarbons.
  13. A potential for molecular dynamics simulations of structural and dynamic properties of hydrated aluminosilicates.
  14. Quantum chemical molecular models of oxides. 1. Reproduction of stretching vibrational frequencies of surface OH groups.
  15. Molecular dynamics studies on Zeolites. Part 5. Discussion of the structural changes of silicalite.
  16. 2-Methylfuran to 2-methylthiophene conversion over NaX zeolite.
  17. TPD-TPR-MS mechanistic study of the aminooxidation of 2-methylpyrazine over Sb-V-Mn-O.
  18. TPD-TPR-MS mechanistic study of the synthesis of 2-methylpyrazine over Zn-Cr-O(Pd)
  19. ENDOR of long-lived radicals in aged X and Y type zeolite catalysts.
  20. The application of quadrupole mass spectroscopy in the study of oxide behavior following chemical treatments.
  21. Bulk, surface and double layer properties of zirconia polymorphs subjected to mechanical treatments.
  22. An XPS study on ruthenium compouns and catalysts
  23. Dynamics of chemisorption of hydrogen on the Fe(001) surface
  24. On the bonding in B2H6 and lone pairs in H2O: use of localised molecular orbitals in spin-coupled calculation.
  25. The ab-initio spin-coupled description of the process HCN---CH + N.
  26. The electronic structure of diborane and B3H8(-): B-H-B bridges and closed BBB bonds.
  27. Application of spin-coupled VB theory.
  28. The spin-coupled description of lithium clusters. II. Planar arrangements of rhombus units.
  29. A two-step catalytic route for the preparation of pyrazinamide.
  30. Polyfunctionality of Zn-Cr-O(Pd) catalyst for the synthesis of pyrazines from diamines and glycols.
  31. Il primo convegno nazionale di Informatica Chimica.
  32. Spettroscopia di fotoemissione
  33. Strumentazione e tecnica sperimentale
  34. Analisi quantitativa con XPS e Auger