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Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited : a new assignment of structural changes and crystal-field effects 25 years later Ouali, Nadjet; Bocquet, Bernard; Rigault, Stéphane; Morgantini, Pierre-Yves; ... Piguet, Claude 2002
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Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases Nozary, Homayoun; Rivera, Jean-Pierre; Tissot, Paul; Piguet, Claude; ... Guillon, Daniel 2002
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Binding of Organic Cations to a Cyclophane Host As Studied with Molecular Dynamics Simulations and Free Energy Calculations Eriksson, Mats A. L.; Morgantini, Pierre-Yves; Kollman, Peter A. 1999
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Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model Weber, Jacques; Fluekiger, Peter Frank; Stussi, Dominique; Morgantini, Pierre-Yves 1991
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Chemical reactivity and molecular shape interactions Weber, Jacques; Stussi, Dominique; Morgantini, Pierre-Yves 1994
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Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones Jefford, Charles William; Bernardinelli, Gérald Hugues; Josso, Martin C.; Morgantini, Pierre-Yves; Weber, Jacques 1995
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Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism Morgantini, Pierre-Yves; Fluekiger, Peter Frank; Weber, Jacques 1992
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Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity Weber, Jacques; Savary, François; Stussi, Dominique; Morgantini, Pierre-Yves 1993
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Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties Senegas, Jean-Michel; Bernardinelli, Gérald Hugues; Imbert, Daniel; Bünzli, Jean-Claude G.; ... Piguet, Claude 2003
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Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ? Mayor-Lopez, M.J.; Lüthi, H.P.; Koch, H.; Morgantini, Pierre-Yves; Weber, Jacques 2000
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Density Functional Study of a Helical Organic Cation Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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Development and applications of an extended-Hückel-based reactivity index for organometallic complexes Weber, Jacques; Stussi, Dominique; Flükiger, Peter; Morgantini, Pierre-Yves; Kundig, Ernst Peter 1992
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How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules Weber, Jacques; Jaber, P.; Gulbinat, P.; Morgantini, Pierre-Yves 2002
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Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes Wesolowski, Tomasz Adam; Morgantini, Pierre-Yves; Weber, Jacques 2002
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Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques Morgantini, Pierre-Yves; Flükiger, Peter; Weber, Jacques; Kundig, Ernst Peter 1990
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Molecular graphics and chemistry Weber, Jacques; Flükiger, Peter; Morgantini, Pierre-Yves 1992
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Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+) Weber, Jacques; Morgantini, Pierre-Yves; Eisenstein, Odile 1992
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Optimizing Millisecond Time Scale Near-Infrared Emission in Polynuclear Chrome(III)–Lanthanide(III) Complexes Aboshyan Sorgho, Lilit; Nozary, Homayoun; Aebischer, Annina; Bünzli, Jean-Claude G.; ... Piguet, Claude 2012
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Recent developments in molecular graphics : visualization of chemical structures and properties Weber, Jacques; Morgantini, Pierre-Yves; Fluekiger, Peter Frank; Goursot, Annick 1991
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Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment Morgantini, Pierre-Yves; Kollman, Peter A. 1995
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Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study Morgantini, Pierre-Yves; Weber, Jacques 1988
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Teaching computational chemistry using computers Weber, Jacques; Morgantini, Pierre-Yves 1995
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The challenge of visualizing microscopic molecular worlds in chemical education Weber, Jacques; Deloff, A.; Schwalm, O.; Morgantini, Pierre-Yves; Fluekiger, P. 1994
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The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques Weber, Jacques; Flükiger, Peter; Morgantini, Pierre-Yves; Schaad, Olivier; ... Daul, Claude 1988
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The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods Ouali, Nadjet; Rivera, Jean-Pierre; Morgantini, Pierre-Yves; Weber, Jacques; Piguet, Claude 2003
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Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical Reddy, Malledi V. V. S.; Celalyan-Berthier, Alice; Geoffroy, Michel; Morgantini, Pierre-Yves; ... Bernardinelli, Gérald Hugues 1988
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Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina De Vito, David Antonio; Gilardoni, François; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; ... Weber, Jacques 1999
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Thermodynamics, Structure and Properties of Polynuclear Lanthanide Complexes with a Tripodal Ligand: Insight into their Self-Assembly Hamacek, Joséf; Besnard, Céline; Penhouet, Tiphaine; Morgantini, Pierre-Yves 2011
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Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands Le Borgne, Thierry; Altmann, Peter; André, Nicolas; Bünzli, Jean-Claude G.; ... Piguet, Claude 2004
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Tuning the polarization along linear polyaromatic strands for rationally inducing mesomorphism in lanthanide nitrate complexes Terazzi, Emmanuel; Guenee, Laure; Morgantini, Pierre-Yves; Bernardinelli, Gérald Hugues; ... Piguet, Claude 2007
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Unusual regio- and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation Vial, Laurent; Gonçalves, Maria-Héléna; Morgantini, Pierre-Yves; Weber, Jacques; ... Lacour, Jérôme 2004
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What governs nitrogen configuration in substituted aminophosphines? Wodrich, Matthew D.; Vargas, Alfredo; Morgantini, Pierre-Yves; Merino, Gabriel; Corminboeuf, Anne-Clémence 2009