Weber, Jacques.
Weber, Jacques, 1940-2012
Jacques Weber
VIAF ID: 160939732 ( Personal )
Permalink: http://viaf.org/viaf/160939732
Preferred Forms
- 100 0 _ ‡a Jacques Weber
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- 100 1 0 ‡a Weber, Jacques
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- 100 1 _ ‡a Weber, Jacques, ‡d 1940-2012
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4xx's: Alternate Name Forms (1)
Works
Title | Sources |
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Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation | |
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 | |
Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics | |
Applications of density functional theory to biological systems | |
Biodiversity in the Marine Environment | |
The challenge of visualizing microscopic molecular worlds in chemical education | |
Chemical reactivity and molecular shape interactions | |
Combined visualization of contour levels and 3D volumes in molecular graphics | |
Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones | |
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 | |
Computational chemistry column. | |
Computational studies of the structures and properties of potential antimalarial compounds based on the 1,2,4-trioxane ring structure. 1 : artemisinin-like molecules | |
Computer-aided molecular design, c1996: | |
Conformational dependence of β hyperfine coupling constants in the nitroxide series | |
Connecting terminal carboxylate groups in nine-coordinate lanthanide podates : consequences on the thermodynamic, structural, electronic and photophysical properties | |
Contribution à la réflexion sur l'évaluation de projets d'aménagements fluviaux : le cas du choix du site d'un grand barrage-réservoir dans le bassin de la Garonne | |
Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities | |
[CpRu((R)-Binop-F)(H₂O)][SbF₆], a new fluxional chiral Lewis acid catalyst : synthesis, dynamic NMR, asymmetric catalysis and theoretical studies | |
Cyrano de Bergerac | |
Density functional calculations on model clusters of zeolite-β | |
Density functional study of protonated, acetylated and mercurated derivatives of ferrocene : mechanism of the electrophilic substitution reaction | |
Density functional theory study of homologous organometallic molecules of the [RhXL₂]₂ (X = Cl, Br, or I ; L = CO, PH₃, or PF₃) type | |
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes | |
DFT calculations of the binding energy of metallocenes | |
Don Juan | |
A dynamical density functional study of CO migration in the Reppe carbonylation | |
Edge-bridged tetrahedral geometry of five-coordinate d⁰ complexes, relatives of the bent [MCp₂L₃] family : a theoretical and structure-correlation study | |
Les établissements français en Inde au XIXè siècle (1816-1914) | |
Evaluation théorique du facteur g pour les ions du groupe du fer dans l'état S | |
Excited state properties of Cr³⁺ in Cs₂NaYcl₆ and Cs₂NaYBr₆ : a density functional study | |
Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes | |
An experimental and theoretical study of [RhCl(PF₃)₂]₂ fragmentation | |
Extended rodlike polyaromatic receptors with bent tridentate units complexed to lanthanide metal ions | |
Geometry optimization of organometallic compounds using a modified extended-Hückel formalism | |
A highly configurationally stable [4]heterohelicenium cation | |
How much correlation can we expect to account for in density functional calculations : case studies of electrostatic properties of small molecules | |
Imagerie et animation graphique en chimie | |
Intermolecular interaction energies from the total energy bifunctional : a case study of carbazole complexes | |
Littérature et histoire coloniale : actes du colloque de Nantes, 6 décembre 2003 | |
Low-frequency vibrations of triptycene | |
A major event for swiss chemistry : Geneva is going to host both the 36th IUPAC Congress and 39th IUPAC General Assembly in August 1997 | |
Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH₃ : a quantum chemical modeling | |
Modeling of N₂ and O₂ adsorption in zeolites | |
Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations | |
Molecular graphics investigation of the addition of nucleophiles to ([êta]⁴-butadiène)M(CO)₃ complexes (M=Fe, Co⁺) | |
Oxidation of methanol to formaldehyde catalyzed by V₂O₅ : a density functional theory study | |
The oxidation reaction in X-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate) : a single-crystal EPR study of a platinum(III) complex | |
Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons : a theoretical study | |
Présentation | |
Properties of CO adsorbed in ZSM5 zeolite : density functional theory study using the embedding scheme based on electron density partitioning | |
A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes | |
Quantum chemistry and drug design | |
Quantum chemistry techniques applied to the modelling of the enantioselective hydrogenation mechanism of α-ketoesters | |
Reactivity indices in density functional theory : a new evaluation of the condensed Fukui function by numerical integration | |
Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium(III) | |
The shape of the ground and lowest two excited states of H₂NO | |
Similar coordination - different dimensionality : synthesis, single crystal structures and theoretical studies of hydrogen-bonded {[Ca(H₂O)₂L₄]I₂}[n/[infini]] (1: L = CH₃COOC₂H₅, n = 1; 2: L = OC₄H₈, n=2 = Gleiche Koordination - Verschiedene Dimensionalität : Synthese, Kristallstruktur und theoretische Untersuchungen von H-verbrückten {[Ca(H₂O)₂L₄]I₂}[n/[infini]] (1: L = CH₃COOC₂H₅, n = 1; 2: L = OC₄H₈, n=2 | |
The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods | |
Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems | |
Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties | |
Structure and reactivity of [Mo₃-[mu]₃S-([mu]S₂)₃]⁴⁺ complexes : quantum chemical calculations, X-ray structural characterization and Raman spectroscopic measurements | |
Structure and stability of zeolite offretite under Si⁴⁺/(Al³⁺, M⁺) substitution (M = Na, K) : a first principles molecular dynamics study | |
Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density | |
Synthesis and reactivity of tethered [êta]¹:[êta]⁶-(phosphinoarene)ruthenium dichlorides | |
Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina | |
Theoretical investigation of the electronic structure of the mixed-sandwich complex ([êta]⁵-cyclopentadienyl)([êta]⁶-benzene)iron and its cation | |
Theoretical study of oxyhemocyanin active site : a possible insight on the first step of phenol oxidation by tyrosinase | |
Trans- and cis-water reactivities in d⁶ octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies | |
Tuning facial-meridional isomerisation in monometallic nine-co-ordinate lanthanide complexes with unsymmetrical tridentate ligands | |
Unusual regio- and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation | |
A vue de nez |