Pierre-Yves Morgantini

发表

The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods

J. Rivera, C. Piguet, J. Weber, 2003 .

Tuning facial-meridional isomerisation in monometallic nine-co-ordinate lanthanide complexes with unsymmetrical tridentate ligands.

G. Bernardinelli, P. Altmann, J. Bünzli, 2004, Dalton transactions.

Recent Developments in Molecular Graphics

A. Ricca, J. Weber, Pierre-Yves Morgantini, 1987, Visualisierungstechniken und Algorithmen.

Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina

L. Kiwi-Minsker, A. Renken, J. Weber, 1999 .

Teaching Computational Chemistry Using Computers

Jacques Weber, Pierre-Yves Morgantini, J. Weber, 1995, CHIMIA.

Conformational effects in molecular tectons containing protonated benzimidazole cations

C. J. Matthews, G. Bernardinelli, Alan F. Williams, 2006 .

Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+)

O. Eisenstein, J. Weber, Pierre-Yves Morgantini, 1992 .

Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model

J. Weber, Pierre-Yves Morgantini, P. Flükiger, 1991 .

The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel‐based reaction potentials

A. Goursot, C. Daul, J. Weber, 1990 .

Thermodynamics, structure and properties of polynuclear lanthanide complexes with a tripodal ligand: insight into their self-assembly.

C. Besnard, Pierre-Yves Morgantini, Josef Hamacek, 2011, Chemistry.

Development and applications of an extended-Hückel-based reactivity index for organometallic complexes

J. Weber, Pierre-Yves Morgantini, P. Flükiger, 1992 .

Structure and analysis of the binding energy of the CuCO+ complex: An ab initio study

J. Weber, Pierre-Yves Morgantini, 1988 .

The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques

Jacques Weber, Claude Daul, Pierre-Yves Morgantini, 1988, J. Comput. Aided Mol. Des..

Tuning the polarization along linear polyaromatic strands for rationally inducing mesomorphism in lanthanide nitrate complexes.

G. Bernardinelli, D. Guillon, C. Piguet, 2007, Chemistry.

Connecting terminal carboxylate groups in nine-coordinate lanthanide podates: consequences on the thermodynamic, structural, electronic, and photophysical properties.

G. Bernardinelli, J. Bünzli, C. Piguet, 2003, Inorganic chemistry.

What governs nitrogen configuration in substituted aminophosphines

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2009 .

How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules

Pierre-Yves Morgantini, Jacques Weber, P. Jaber, 1996 .

Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene?

H. Koch, H. Lüthi, J. Weber, 2000 .

Optimizing millisecond time scale near-infrared emission in polynuclear chrome(III)-lanthanide(III) complexes.

A. Hauser, J. Bünzli, S. Eliseeva, 2012, Journal of the American Chemical Society.

Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

G. Bernardinelli, J. Weber, C. W. Jefford, 1995 .

Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes

T. Wesołowski, J. Weber, Pierre-Yves Morgantini, 2002 .

Breaking Down the Problem: Optical Transitions, Electronic Structure, and Photoconductivity in Conjugated Polymer PCDTBT and in Its Separate Building Blocks

M. Leclerc, A. Heeger, A. Mohebbi, 2012 .

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.

C. Piguet, J. Weber, N. Ouali, 2002, Inorganic chemistry.

Molecular graphics modeling of organometallic reactivity

Jacques Weber, Pierre-Yves Morgantini, Peter F. Flükiger, 1989, Comput. Graph..

Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment

Peter A. Kollman, Pierre-Yves Morgantini, P. Kollman, 1995 .

Binding of Organic Cations to a Cyclophane Host As Studied with Molecular Dynamics Simulations and Free Energy Calculations

P. Kollman, M. Eriksson, Pierre-Yves Morgantini, 1999 .

Aromatic Bent-Core Liquid Crystals: an Opportunity for Introducing Terdentate Binding Units into Mesophases

G. Bernardinelli, J. Bünzli, J. Rivera, 2002 .

Unusual Regio- and Enantioselective (1,2)-Stevens Rearrangement of a Spirobi(dibenzazepinium) Cation

G. Bernardinelli, J. Lacour, Laurent Vial, 2004 .

Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical

G. Bernardinelli, M. Geoffroy, J. Weber, 1988 .

Optimizing millisecond time scale near-infrared emission in polynuclear chrome(III)-lanthanide(III) complexes.

A. Hauser, J. Bünzli, S. Eliseeva, 2012, Journal of the American Chemical Society.

Recent developments in molecular graphics: visualization of chemical structures and properties

Jacques Weber, Pierre-Yves Morgantini, Peter F. Flükiger, 1991, The Visual Computer.

Three-Dimensional Models of Molecular Structures and Chemical Properties

A. Goursot, J. Weber, Pierre-Yves Morgantini, 1989 .