List of publications (since 1991)
[View the most recent]

• J. Weber, P. Fluekiger, D. Stussi and P.Y. Morgantini
  Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model
  J. Mol. Struct., Theochem, 227, 175 (1991)

• J. Weber, P.Y. Morgantini, P. Fluekiger and A. Goursot
  Recent developments in molecular graphics : visualization of chemical structures and properties
  The Visual Computer 7, 158 (1991)

• F.P. Rotzinger, J. Weber and C. Daul
  Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III)
  Helv. Chim. Acta 74, 1247 (1991)

• L. Pang, E.A.C. Lucken, J. Weber and G. Bernardinelli
  Structural investigations and modeling of cavities in clathrates
  J. Comp. Aided Mol. Design 5, 285 (1991)

• J. Weber, P.Y. Morgantini and O. Eisenstein
  Molecular graphics investigation of the addition of nucleophiles to (h⁴:butadiene) M(CO)₃ complexes (M=Fe,Co⁺)
  J. Mol. Struct., Theochem, 254, 343 (1992)

• P. Jungwirth, D. Stussi and J. Weber
  Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations
  Chem. Phys. Lett. 190, 29 (1992)

• G. Bernardinelli, A. Cunningham, C. Dupré, E.P. Kündig, D. Stussi and J. Weber
  Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes
  Chimia 46, 126 (1992)

• O. Eisenstein, C. Giessner-Prettre, J. Maddaluno, D. Stussi and J. Weber
  Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase
  Arch. Biochem. Biophys. 296, 247 (1992)

• P.Y. Morgantini, P. Fluekiger and J. Weber
  Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism
  J. Chim. Phys. 89, 1723 (1992)

• J. Weber, D. Stussi, P. Fluekiger, P.Y. Morgantini and E.P. Kündig
  Development and applications of an extended-Hückel-based reactivity index for organometallic complexes
  Comments Inorg. Chem. 14, 27 (1992)

• G. Bernardinelli, P. Castan, H. Chermette, D. Deguenon, M. Geoffroy, S. Nour, J. Weber and M. Wermeille
  Oxidation reaction in X-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate) : a single crystal EPR study of a platinum(III) complex
  Inorg. Chem. 31, 5056 (1992)

• A. Furlan, T. Fischer, P. Fluekiger, H.U. Güdel, S. Leutwyler, H.P. Lüthi, M.J. Riley and J. Weber
  Low-frequency vibrations of triptycene
  J. Phys. Chem. 96 , 10713 (1992)

• A. Ricca, J.M.J. Tronchet, J. Weber and Y. Ellinger
  Conformational dependence of b -hyperfine coupling constants in the nitroxide series
  J. Phys. Chem. 96, 10779 (1992)

• A. Ricca, J.M.J. Tronchet and J. Weber
  Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties
  J. Comp. Aided Mol. Design 6, 541 (1992)

• A. Le Beuze, R. Lissillour and J. Weber
  Theoretical investigation of the electronic structure of the mixed-sandwich complex (h⁵-cyclopentadienyl)(h⁶-benzene)iron and its cation
  Organometallics 12, 47 (1993)

• P. Fluekiger, J. Weber, R. Chiarelli, A. Rassat and Y. Ellinger
  Chirality and spin density : ab initio and density functional approaches
  Intern. J. Quantum Chem. 45, 649 (1993)

• C. Daul, H.U. Güdel and J. Weber
  A density functional investigation of the ground- and excited-state properties of ruthenocene
  J. Chem. Phys. 98, 4023 (1993)

• F. Savary, J. Weber and G. Calzaferri
  Geometry optimization of organometallic compounds using a modified extended-Hückel formalism
  J. Phys. Chem. 97, 3722 (1993)

• O. Schwalm, J. Weber, J. Margitfalvi and A. Baiker
  Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation
  J. Mol. Struct. 297, 285 (1993)

• O. Schwalm, B. Minder, J. Weber and A. Baiker
  Enantioselective hydrogenation of a-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction
  Catal. Letters 23, 271 (1994)

• I. Papai, A. Goursot, F. Fajula and J. Weber
  Density functional calculations on model clusters of zeolite-b
  J. Phys. Chem. 98, 4654 (1994)

• L. Campana, A. Selloni, J. Weber, A. Pasquarello, I. Papai and A. Goursot
  First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite
  Chem. Phys. Lett. 226, 245 (1994)

• O. Schwalm, J. Weber, B. Minder and A. Baiker
  Theoretical investigation of the enantioselective hydrogenation of a-ketoesters over Pt/Alumina modified with cinchonidine
  Intern. J. Quantum Chem. 52, 191 (1994)

• G. Bernardinelli, C.W. Jefford, D. Maric, C. Thomson and J. Weber
  Computational studies of the structures and properties of potential anti-malarial compounds based on the 1,2,4-trioxane ring structure : I. Artemisinin-like molecules
  Intern. J. Quantum Chem. Biol. Symp. 21, 117 (1994)

• E. Furet, F. Savary, J. Weber and E.P. Kündig
  Quantum chemical investigation of the structure and reactivity of indole derivatives of tricarbonylchromium(0)
  Helv. Chim. Acta 77, 2117 (1994)

• F. Savary, E. Furet and J. Weber
  Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics
  J. Mol. Struct., Theochem, 330, 191 (1995)

• O. Schwalm, J. Weber, B. Minder and A. Baiker
  A theoretical investigation of the enantioselective hydrogenation mechanism of a -ketoesters
  J. Mol. Struct., Theochem, 330, 353 (1995)

• E. Furet and J. Weber
  Density functional calculations of the structures and bond energies of Cr(CO)₆ and (h⁶-C₆H₆)Cr(CO)₂(CX) (X=O,S) complexes
  Theoret. Chim. Acta 91, 157 (1995)

• K. Bellafrouh, C. Daul, H.U. Güdel, F. Gilardoni and J. Weber
  Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX₆]^3- (X=Cl,Br)
  Theoret. Chim. Acta 91, 215 (1995)

• A. Ricca, J. Weber, M. Hanus and Y. Ellinger
  The shape of the ground and lowest two excited states of H₂NO
  J. Chem. Phys. 103, 274 (1995)

• C.W. Jefford, G. Bernardinelli, M.C. Josso, P.Y. Morgantini and J. Weber
  Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones
  J. Mol. Struct., Theochem, 337, 31 (1995)

• A. Baiker, T. Mallat, B. Minder, O. Schwalm, K.E. Simons and J. Weber
  Enantioselective hydrogenation of a -ketoesters : a molecular view on the enantio-differentiation
  in "Chiral Reactions in Heterogeneous Catalysis" (G. Jannes and V. Dubois, eds.), Plenum, New York (1995), p. 95

• I. Papai, A. Goursot, F. Fajula, D. Plee and J. Weber
  Modeling of N₂ and O₂ adsorption in zeolites
  J. Phys. Chem. 99, 12925 (1995)

• L. Campana, A. Selloni, J. Weber and A. Goursot
  Structure and stability of zeolite offretite under Si⁴⁺/(Al³⁺, M⁺) (M=Na, K) substitution : a first principles molecular dynamics study
  J. Phys. Chem. 99, 16351 (1995)

• H. Chermette, A. Lembarki, P. Gulbinat and J. Weber
  Comparison of the performance of various gradient corrected exchange and correlation functionals in density functional theory. Case studies of CO and N₂O molecules.
  Intern. J. Quantum Chem. 56, 753 (1995)

• J. Weber, P. Jaber, P. Gulbinat and P.Y. Morgantini
  How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules
  in "Strategies and Applications in Quantum Chemistry" (Y. Ellinger and M. Defranceschi, eds.), Kluwer, Dordrecht (1996), p. 219

• T.A. Wesolowski and J. Weber
  Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules
  Chem. Phys. Lett. 248, 71 (1996)

• F. Gilardoni, J. Weber, K. Bellafrouh, C. Daul and H.U. Güdel
  Excited state properties of Cr³⁺ in Cs₂NaYCl₆ and Cs₂NaYBr₆ : A density functional study.
  J. Chem. Phys. 104, 7624 (1996)

• T.A. Wesolowski, H. Chermette and J. Weber
  Accuracy of approximate kinetic energy functionals in the model of Kohn-Sham equations with constrained electron density : the FH...NCH complex as a test case
  J. Chem. Phys. 105, 9182 (1996)

• A. Bleuzen, F. Foglia, E. Furet, L. Helm, A.E. Merbach and J. Weber
  Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium (III)
  J. Am. Chem. Soc. 118, 12777 (1996)

• T.A. Wesolowski and J. Weber
  Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties
  Intern. J. Quantum Chem. 61, 303 (1997)

• M. Grigorov, J. Weber, J.M.J. Tronchet, C.W. Jefford, W.K. Milhous and D. Maric
  A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes
  J. Chem. Inf. Comp. Sci. 37, 124 (1997)

• M. Grigorov, J. Weber, H. Chermette and J.M.J. Tronchet
  Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory
  Intern. J. Quantum Chem. 61, 551 (1997)

• F. Gilardoni, J. Weber and A. Baiker
  Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH₃ over vanadium oxide model clusters
  Intern. J. Quantum Chem. 61, 683 (1997)

• J.M.J. Tronchet, M. Grigorov, N. Dolatshahi, F. Moriaud and J. Weber
  A QSAR study confirming the heterogeneity of the HEPT derivatives series regarding their interaction with HIV reverse transcriptase
  Eur. J. Med. Chem. 32, 279 (1997)

• M. Schürch, O. Schwalm, T. Mallat, J. Weber and A. Baiker
  Enantioselective hydrogenation of ketopantolactone
  J. Catal. 169, 275 (1997)

• F. Gilardoni, J. Weber and A. Baiker
  Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH₃. A quantum chemical modeling
  J. Phys. Chem. A 101, 6069 (1997)

• T.A. Wesolowski, O. Parisel, Y. Ellinger and J. Weber
  Comparative study of benzene × × × X (X = O₂, N₂, CO) complexes using density functional theory : the importance of an accurate exchange-correlation energy density at high reduced density gradients
  J. Phys. Chem. A 101, 7818 (1997)

• L. Campana, A. Selloni, J. Weber and A. Goursot
  Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics
  J. Phys. Chem. B 101, 9932 (1997)

• M.J. Mayor-Lopez and J. Weber
  DFT calculations of the binding energy of metallocenes
  Chem. Phys. Lett. 281, 226 (1997)

• N. Aebischer, E. Sidorenkova, M. Ravera, G. Laurenczy, D. Osella, J. Weber and A. Merbach
  Trans- and cis- water reactivities in d⁶ octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies
  Inorg. Chem. 36, 6009 (1997)

• T.R. Ward, H.-B. Bürgi, F. Gilardoni and J. Weber
  Edge-bridged tetrahedral geometry of five-coordinate d⁰ complexes, relatives of the bent [MCp₂L₃] family : a theoretical and structure-correlation study
  J. Am. Chem. Soc. 119, 11974 (1997)

• L. Campana, A. Selloni, J. Weber and A. Goursot
  First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si⁴⁺/(Al³⁺, H⁺) substitutions
  Nuovo Cimento 19D, 1631 (1997)

• B. Therrien, T.R. Ward, M. Pilkington, C. Hoffmann, F. Gilardoni and J. Weber
  Synthesis and reactivity of tethered h¹:h⁶-(phosphinoarene)ruthenium dichlorides
  Organometallics 17, 330 (1998)

• T.A. Wesolowski, Y. Ellinger and J. Weber
  Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes
  J. Chem. Phys. 108, 6078 (1998)

• M.J. Mayor-Lopez, J. Weber, K. Hegetschweiler, M.D. Meienberger, F. Joho, S. Leoni, R. Nesper, G.J. Reiss, W. Frank, B.A. Kolesov, V.P. Fedin and V.E. Fedorov
  The structure and reactivity of [Mo₃-m₃S-m(S₂)₃]⁴⁺ complexes. Quantum chemical calculations, X-ray structural characterisation and Raman spectroscopic measurements
  Inorg. Chem. 37, 2633 (1998)

• F. Gilardoni, J. Weber, H. Chermette and T.R. Ward
  Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration
  J. Phys. Chem. A 102, 3607 (1998)

• M. Grigorov, J. Weber, N. Vulliermet, H. Chermette and J.M.J. Tronchet
  Numerical evaluation of the internal orbitally resolved chemical hardness tensor: Second order chemical reactivity through thermal density functional theory
  J. Chem. Phys. 108, 8790 (1998)

• F. Gilardoni, J. Weber, A. Hauser and C. Daul
  A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory
  J. Chem. Phys. 109, 1425 (1998)

• F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber and C. Floriani
  A dynamical density functional study of CO migration in the Reppe carbonylation
  Chem. Phys. Lett. 291, 57 (1998)

• N. Vulliermet, T.A. Wesolowski and J. Weber
  Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach
  Collect. Czech. Chem. Commun. 63, 1447 (1998)

• J. Weber, L. Campana, A. Selloni, A. Pasquarello, I. Papai and A. Goursot
  Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics
  in "Thermodynamic Modeling and Materials Data Engineering" (J.P. Caliste, A. Truyol and J.H. Westbrook, eds.), Springer, Berlin (1998), p. 129

• T.A. Wesolowski and J. Weber
  Applications of density functional methods to biological systems
  in "Molecular Orbital Calculations for Biochemical Systems" (A.M. Sapse, ed.), Oxford University Press, New York (1998), p. 85

• M.J. Mayor-Lopez, B. Mannfors, J. Weber and A.F. Cunningham
  Density functional study of the protonated, acetylated, and mercurated derivatives of ferrocene: mechanism of electrophilic substitution reaction
  Organometallics 17, 4983 (1998)

• J. Weber, P.Y. Morgantini and H.P. Lüthi
  Teaching Computational Chemistry
  in "Encyclopedia of Computational Chemistry" (P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer and P.R. Schreiner, eds.), Wiley, Chichester (1998), p. 2960

• T.A. Wesolowski, N. Vulliermet and J. Weber
  Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density
  J. Mol. Struct., Theochem, 458, 151 (1999)

• P. Boulet, F. Gilardoni, J. Weber, H. Chermette and Y. Ellinger
  Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H₃⁺
  Chem. Phys., 244 163-174 (1999)

• D.A. De Vito, F. Gilardoni, L. Kiwi-Minsker, P.Y. Morgantini, S. Porchet, A. Renken and J. Weber
  Theoretical investigation of the adsorption of methanol on the (110) surface of g-alumina
  J. Mol. Struct., Theochem, 469, 7 (1999)

• F. Gilardoni, J. Weber, A. Hauser and C. Daul
  A comparison of ground- and excited-state properties of [Ru(bz)₂]²⁺ and bis(h⁶-benzene)ruthenium(II)p-toluenesulfonate using density functional theory
  J. Comp. Chem., 20, 1343 (1999)

• M.J. Mayor-Lopez, J. Weber, H.P. Lüthi and K. Hegetschweiler
  SCO trimers as high-energy materials ? A density functional study
  J. Mol. Model., 6, 55 (2000)

• J. Weber
  Progresses towards the advanced computational chemistry of increasingly complex systems
  Chimia, 54, 51 (2000)

• C.W. Jefford, M. Grigorov, J. Weber, H.P. Lüthi and J.M.J. Tronchet
  Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities.
  J. Chem. Info. Comp. Sci., 40, 354 (2000)

• P. Boulet, F. Gilardoni, J. Weber, H. Chermette and Y. Ellinger
  Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H₃⁺"
  Chem. Phys., 253, 391 (2000)

• K.M. Fromm, G. Bernardinelli, M.J. Mayor-Lopez, J. Weber and H. Goesmann
  Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H₂O)₂L₄]I₂}_n/¥  
  (1: L=CH₃COOC₂H₅, n = 1; 2: L=OC₄H₈, n = 2)
  Z. anorg. allg. Chem., 626, 1685 (2000)

• H. Nozary, C. Piguet, J.P. Rivera, P. Tissot, G. Bernardinelli, N. Vulliermet, J. Weber and J.C. Bünzli
  Extended rod-like polyaromatic receptors with bent tridentate units complexed to lanthanide metal ions
  Inorg. Chem., 39, 5286 (2000)

• D. De Vito, H. Sidorenkova, F.P. Rotzinger, J. Weber and A.E. Merbach
  Can octahedral t_2g⁶ complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions
  Inorg Chem., 39, 5547 (2000)

• J. Mayor-Lopez, H.P. Lüthi, H. Koch, P.Y. Morgantini and J. Weber
  Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ?
  J. Chem. Phys., 113, 8009 (2000)

• T. Heine, A. Goursot, G. Seifert and J. Weber
  Performance of DFT for ²⁹Si NMR chemical shifts of silanes
  J. Phys. Chem. A, 105, 620 (2001)

• P. Boulet, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, J. Weber and G. Zuber
  Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
  J. Phys. Chem. A, 105, 885 (2001)

• X. Chillier, P. Boulet, H. Chermette, F. Salama and J. Weber
  Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applications
  J. Chem. Phys., 115, 1769 (2001)

• F. Tran, J. Weber and T. Wesolowski
  Theoretical study of the benzene dimer using the density functional formalism based on electron density partitioning
  Helv. Chim. Acta, 84, 1489 (2001)

• T. Wesolowski, A. Goursot and J. Weber
  Properties of CO adsorbed in ZSM5 zeolite. Density functional theory study using the embedding scheme based on electron density partitioning
  J. Chem. Phys., 115, 4791 (2001)

• P. Boulet, M. Buchs, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, C.W. Schläpfer and J. Weber
  DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states
  J. Phys. Chem. A, 105, 8991 (2001)

• P. Boulet, M. Buchs, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, C.W. Schläpfer and J. Weber
  DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states
  J. Phys. Chem. A, 105, 8999 (2001)

• T. Wesolowski, A. Goursot and J. Weber
  Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5
  Proceedings of the 13th Int. Zeolite Conference, July 8-13, 2001, Montpellier, France, "Studies in Surface Science and Catalysis", Elsevier (Amsterdam), 135, (2001) available on CDROM

• M. Elstner, A. Goursot, Z. Hajnal, T. Heine and J. Weber
  Development of a tight-binding treatment for zeolites
  Proceedings of the 13th Int. Zeolite Conference, July 8-13, 2001, Montpellier, France, "Studies in Surface Science and Catalysis", Elsevier (Amsterdam), 135, (2001) available on CDROM

• P. Boulet, H. Chermette and J. Weber
  Photochemistry of the CpNiNO complex. A theoretical study using density functional theory
  Inorg. Chem., 40, 7032 (2001)

• H. Nozary, J.P. Rivera, P. Tissot, C. Piguet, P.Y. Morgantini, J. Weber, G. Bernardinelli, J.C.G. Bünzli, R. Deschenaux, B. Donnio and D. Guillon
  Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases
  Chem. Mater., 14, 1075 (2002)

• N. Ouali, B. Bocquet, S. Rigault, P.Y. Morgantini, J. Weber and C. Piguet
  Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipocolinic acid revisited : a new assignment of structural changes and crystal-field effects 25 years later
  Inorg. Chem., 41, 1436 (2002)

• T.A. Wesolowski and J. Weber
  Spin densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting systems
  in "Proceedings of DFT 99" (P. Fantucci, ed.), World Scientific Publishing, Singapore (2000),
  accepted for publication

• T. Wesolowski, P.Y. Morgantini and J. Weber
  Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes.
  J. Chem. Phys., 116, 6411 (2002)

• C. Corminboeuf, T. Heine and J. Weber
  ²⁹Si NMR chemical shifts of silane derivatives
  Chem. Phys. Lett., 357, 1 (2002)

• F. Tran, J. Weber, T. Wesolowski, F. Cheikh, Y. Ellinger and F. Pauzat
  Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons : a theoretical study
  J. Phys. Chem. B, 106, 8689 (2002)

• P. Boulet, A. Baiker, H. Chermette, F. Gilardoni, J.-C. Volta and J. Weber
  Oxidation of methanol to formaldehyde catalyzed by V₂O₅ : A density functional theory study
  J. Phys. Chem. B, 106, 9659 (2002)

• A. Trave, A. Selloni, A. Goursot, D. Tichit and J. Weber
  Atomic and electronic structures of Mg-based hydrotalcite-like anionic clays : a first principles study
  J. Chem. Phys. B, 106, 12291 (2002)

• P. Seuret, F. Cicoira, T. Ohta, P. Doppelt, P. Hoffmann, J. Weber and T. Wesolowski
  An experimental and theoretical study of [RhCl(PF₃)₂]₂ fragmentation
  Phys. Chem. Chem. Phys., 5, 268 (2003)

• S. Renold, T. Heine, J. Weber and P.F. Meier
  Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La₂CuO₄
  Phys. Rev. B, 67, 24501 (2003)

• N. Ouali, J.P. Rivera, P.Y Morgantini, J. Weber and C. Piguet
  The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods
  Dalton Trans., 1251 (2003)

• D. Bas, P.-Y. Morgantini, J. Weber and T. Wesolowski
  Density functional study of a helical organic cation
  Chimia, 57, 173 (2003)

• C. Corminboeuf, T. Heine and J. Weber
  The change of aromaticity along a Diels-Alder reaction path
  Org. Lett., 5, 1127 (2003)

• C. Corminboeuf, T. Heine and J. Weber
  Evaluation of aromaticity : a new dissected NICS model based on canonical orbitals
  Phys. Chem. Chem. Phys., 5, 246 (2003)

• K. M. Fromm, E.D. Gueneau, G. Bernardinelli. H. Goesmann, J. Weber, M.J. Mayor-Lopez, P. Boulet and H. Chermette
  Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applications
  J. Am. Chem. Soc., 125, 3593 (2003)

• C. Herse, D. Bas, F.C. Krebs, T. Bürgi, J. Weber, T. Wesolowski, B.W. Laursen and J. Lacour
  A highly configurationally stable [4]-heterohelicenium cation
  Angew. Chem. Int. Ed., 42, 3162 (2003)

• J.M. Senegas, G. Bernardinelli, D. Imbert, J.C.G. Bünzli, P.Y. Morgantini, J. Weber and C. Piguet
  Connecting terminal carboxylate groups in nine-coordinate lanthanide podates : consequences on the thermodynamic, structural, electronic, and photophysical properties
  Inorg. Chem., 42, 4680 (2003)

• P. Seuret, J. Weber and T. Wesolowski
  Density functional theory study of homologous organometallic molecules of the [RhXL₂]₂ (X=Cl, Br, or I; L=CO, PH₃, or PF₃) type
  Mol. Phys., 101, 2537 (2003)

• T. Heine, P.v.R. Schleyer, C. Corminboeuf, G. Seifert, R. Reviakine and J. Weber
  Analysis of aromatic delocalization : individual molecular orbital contributions to nucleus-independent chemical shifts
  J. Phys. Chem. A, 107, 6470 (2003)

• C. Corminboeuf, F. Carnal, J. Weber, J.M. Chovelon and H. Chermette
  Photodegradation of sulfonylurea molecules : analytical and theoretical DFT studies
  J. Phys. Chem. B 107, 10032 (2003)

• D. DeVito, J. Weber and A.E. Merbach
  Calculated volume and energy profiles for water exchange on t_2g⁶ rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an I_a mechanism
  Inorg. Chem. 43, 858 (2004)

• C. Corminboeuf, T. Heine, G. Seifert, P.v.R. Schleyer and J. Weber
  Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components
  Phys. Chem. Chem Phys. 6, 273 (2004)

• T. Le Borgne, P. Altmann, N. André, J.C. Bünzli, G. Bernardinelli, P.Y. Morgantini, J. Weber and C. Piguet
  Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands
  Dalton Trans. 723 (2004)

• V. Alezra, G. Bernardinelli, C. Corminboeuf, U. Frey, E.P. Kündig, A.E. Merbach, C.M. Saudan, F. Viton and J. Weber
  [CpRu(R))-BINOP-F)(H₂O)][SbS₆], a new fluxional chiral Lewis acid catalyst : synthesis, dynamic NMR, asymmetric catalysis and theoretical studies
  J. Am. Chem. Soc., 126, 4843 (2004)

• L. Vial, M.H. Gonçalves, P.Y. Morgantini, J. Weber, G. Bernardinelli and J. Lacour
  Unusual regio-and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation
  Synlett 1565 (2004)

• D.R. Salahub, A. Goursot, J. Weber, A.M. Köster and A. Vela
  Applied density functional theory and the deMon codes 1964-2004, in "Theory and applications of computational chemistry : the first 40 years. A volume of technical and historical perspectives" (C.E. Dykstra, G. Franking, K.S. Kim and G.E. Scuseria, eds.),
  accepted for publication

• D. Bas, T. Bürgi, J. Lacour, J. Vachon and J. Weber
  Vibrational and electronic circular dichroism of D-TRISPHAT [Tris(tetrachlorobenzenediolato) phosphate(V)] anion
  Chirality, submitted for publication

[Group Home Page] [Physical Chemistry Department] [School of Chemistry] [University of Geneva]