Vincent Tognetti

发表

On Atoms-in-Molecules Energies from Kohn-Sham Calculations.

Vincent Tognetti, L. Joubert, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Intramolecular halogen bonding: an interacting quantum atoms study

Vincent Tognetti, L. Joubert, Méziane Yahia-Ouahmed, 2016, Theoretical Chemistry Accounts.

Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory

Vincent Tognetti, L. Joubert, 2016 .

On the physical nature of halogen bonds: a QTAIM study.

Vincent Tognetti, L. Joubert, O. Syzgantseva, 2013, The journal of physical chemistry. A.

A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives

Vincent Tognetti, L. Joubert, F. Zielinski, 2013, Journal of Molecular Modeling.

Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors

J. Cadet, Vincent Tognetti, L. Joubert, 2014 .

Reaction site-driven regioselective synthesis of AChE inhibitors.

A. Romieu, P. Renard, M. Weik, 2014, Organic & biomolecular chemistry.

Alkyllithium Mixed Aggregates: Dynamic Behavior and Comprehensive Analysis of NMR 2J7Li–7Li Spin–Spin Coupling

Vincent Tognetti, L. Joubert, A. Harrison-Marchand, 2015 .

Differentiation of gonyautoxins by ion mobility - mass spectrometry; a cationization study

P. Hess, Vincent Tognetti, L. Joubert, 2016 .

Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules.

M. Vincent, P. Popelier, Vincent Tognetti, 2018, The journal of physical chemistry. A.

Palladium-Catalyzed Synthesis of 3-Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C-H Bond Functionalization.

X. Pannecoucke, T. Besset, T. Poisson, 2017, Organic letters.

A theoretical study on aza-Michael additions

Vincent Tognetti, L. Joubert, G. Hoffmann, 2022, Theoretical Chemistry Accounts.

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study

G. Fayet, C. Adamo, Vincent Tognetti, 2010 .

Combined Chemical, Biological and Theoretical DFT‐QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts

Vincent Tognetti, L. Joubert, N. Prónayová, 2012 .

A theoretical study on aza-Michael additions

Vincent Tognetti, L. Joubert, G. Hoffmann, 2022, Theoretical Chemistry Accounts.

Towards the first theoretical scale of the trans effect in octahedral complexes.

Vincent Tognetti, L. Joubert, C. Morell, 2016, Physical chemistry chemical physics : PCCP.

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands.

Vincent Tognetti, L. Joubert, P. Mignon, 2014, Physical chemistry chemical physics : PCCP.

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.

P. Ayers, Vincent Tognetti, L. Joubert, 2013, Physical chemistry chemical physics : PCCP.

A Unique (3+2) Annulation Reaction between Meldrum's Acid and Nitrones: Mechanistic Insight by ESI-IMS-MS and DFT Studies.

Vincent Tognetti, L. Joubert, C. Afonso, 2018, Chemistry.

Mechanistic Insights into the Decarboxylative Electrophilic Trifluoromethylthiolation of β‐Ketocarboxylic Acids

Vincent Tognetti, L. Joubert, D. Cahard, 2018 .

First efficient synthesis of SF5-substituted pyrrolidines using 1,3-dipolar cycloaddition of azomethine ylides with pentafluorosulfanyl-substituted acrylic esters and amides

X. Pannecoucke, P. Jubault, Vincent Tognetti, 2015 .

Synthesis of SF5-substituted isoxazolidines using 1,3-dipolar cycloaddition reactions of nitrones with pentafluorosulfanyl acrylic esters and amides

X. Pannecoucke, P. Jubault, Vincent Tognetti, 2015 .

Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation

I. Ciofini, C. Adamo, A. Buchard, 2013, Journal of Molecular Modeling.

Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties.

C. Adamo, Vincent Tognetti, L. Joubert, 2012, The journal of physical chemistry. A.

On the influence of density functional approximations on some local Bader's atoms-in-molecules properties.

Vincent Tognetti, L. Joubert, 2011, The journal of physical chemistry. A.

Bi(OTf)3‐Catalysed Access to 2,3‐Substituted Isoindolinones and Tricyclic N,O‐Acetals by Trapping of Bis‐N‐Acyliminium Species in a Tandem Process

Vincent Tognetti, L. Joubert, A. Daïch, 2016 .

How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study

Carlo Adamo, Vincent Tognetti, Pascal Le Floch, 2009, J. Comput. Chem..

Condensed descriptors for reactivity: A methodological study

Vincent Tognetti, L. Joubert, F. Zielinski, 2012 .

Thermally controlled decarboxylative [4 + 2] cycloaddition between alkoxyoxazoles and acrylic acid: expedient access to 3-hydroxypyridines.

P. Renard, Vincent Tognetti, L. Joubert, 2013, Organic letters.

Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

Vincent Tognetti, L. Joubert, C. Morell, 2017, Theoretical Chemistry Accounts.

Metal-free decarboxylative hetero-Diels–Alder synthesis of 3-hydroxypyridines: a rapid access to N-fused bicyclic hydroxypiperidine scaffolds.

P. Renard, Vincent Tognetti, L. Joubert, 2014, The Journal of organic chemistry.

Computational study of alkynes insertion into metal-hydride bonds catalyzed by bimetallic complexes.

C. Adamo, N. Russo, Vincent Tognetti, 2010, Inorganic chemistry.

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

Vincent Tognetti, L. Joubert, Méziane Yahia-Ouahmed, 2015 .

Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Vincent Tognetti, L. Joubert, 2016, Theoretical Chemistry Accounts.

Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes

G. Fayet, S. Tommaso, T. L. Bahers, 2010 .

Traveling Wave Ion Mobility Mass Spectrometry and Ab Initio Calculations of Phosphoric Acid Clusters

Vincent Tognetti, C. Afonso, H. Lavanant, 2014, Journal of The American Society for Mass Spectrometry.

Electron density Laplacian and halogen bonds

Vincent Tognetti, L. Joubert, 2015, Theoretical Chemistry Accounts.

Optimized GGA functional for proton transfer reactions.

Carlo Adamo, Vincent Tognetti, C. Adamo, 2009, The journal of physical chemistry. A.

A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis

Sigismund T A G Melissen, Vincent Tognetti, L. Joubert, 2015, Journal of Molecular Modeling.

Enantiomeric differentiation of aromatic amino acids using traveling wave ion mobility-mass spectrometry

Vincent Tognetti, L. Joubert, C. Afonso, 2014 .

Role of Cationization and Multimers Formation for Diastereomers Differentiation by Ion Mobility-Mass Spectrometry

Vincent Tognetti, L. Joubert, C. Afonso, 2013, Journal of The American Society for Mass Spectrometry.

Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component

Vincent Tognetti, L. Joubert, Leonid Patrikeev, 2016 .

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations.

C. Adamo, J. Sancho‐García, É. Brémond, 2021, Journal of chemical theory and computation.

Structure–Properties Relationships Involved in the Embrittlement of Epoxies

Vincent Tognetti, E. Richaud, Romain Delannoy, 2022, Polymers.

Insights into the chemical meanings of the reaction electronic flux

A. Toro‐Labbé, E. Bignon, É. Dumont, 2015, Theoretical Chemistry Accounts.

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.

A. Toro‐Labbé, Vincent Tognetti, L. Joubert, 2015, Physical chemistry chemical physics : PCCP.

Nine questions on energy decomposition analysis

Farnaz Heidar-Zadeh, Paul W. Ayers, Roberto Álvarez Boto, 2019, J. Comput. Chem..

Metalloenzyme-mediated thiol-yne addition towards photoisomerizable fluorescent dyes.

P. Renard, Vincent Tognetti, L. Joubert, 2022, Chemistry.

Investigation of Drug-Excipient Interactions in Biclotymol Amorphous Solid Dispersions.

L. Delbreilh, E. Dargent, Vincent Tognetti, 2018, Molecular pharmaceutics.

Increasing physical constraints and improving performances in a parameter-free GGA functional

C. Adamo, P. Cortona, Vincent Tognetti, 2008 .

A new parameter-free correlation functional based on an average atomic reduced density gradient analysis.

C. Adamo, P. Cortona, Vincent Tognetti, 2008, The Journal of chemical physics.

The performances of a parameter-free local correlation functional: The Ragot–Cortona model

C. Adamo, P. Cortona, Vincent Tognetti, 2007 .

Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study.

J. Kongsted, D. Wüstner, Vincent Tognetti, 2019, Physical chemistry chemical physics : PCCP.

Revisiting absorption and electronic circular dichroism spectra of cholesterol in solution: a joint experimental and theoretical study.

N. Sauvonnet, Vincent Tognetti, L. Joubert, 2018, Physical chemistry chemical physics : PCCP.

Determination of Multimodal Isotopic Distributions: The Case of a (15)N Labeled Protein Produced into Hairy Roots.

P. Lerouge, J. Hardouin, Vincent Tognetti, 2015, Analytical chemistry.

Natural occupation numbers in two-electron quantum rings.

Vincent Tognetti, Pierre‐François Loos, 2016, The Journal of chemical physics.

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue.

Vincent Tognetti, L. Joubert, 2014, Physical chemistry chemical physics : PCCP.

Interconfigurational energies and ionization potentials: Test of a correlation energy functional

C. Adamo, P. Cortona, Vincent Tognetti, 2007 .

A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

C. Adamo, Vincent Tognetti, L. Joubert, 2008 .

Anthracenyl polar embedded stationary phases with enhanced aromatic selectivity. Part II: A density functional theory study.

Vincent Tognetti, L. Joubert, Benjamin Schammé, 2017, Journal of chromatography. A.

Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals

C. Adamo, P. Cortona, Vincent Tognetti, 2009 .

Experimental and theoretical insights on the thermal oxidation of epoxy-amine networks

Vincent Tognetti, E. Richaud, Romain Delannoy, 2022, Polymer Degradation and Stability.

The influence of density functional approximations on the description of LiH + NH3 → LiNH2 + H2 reaction

Vincent Tognetti, M. Bonnet, 2011 .

Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals

C. Adamo, P. Cortona, Vincent Tognetti, 2010 .

Density-functional calculations for large systems: Can GGA functionals Be competitive with hybrid functionals?

C. Adamo, P. Cortona, Vincent Tognetti, 2010, Interdisciplinary Sciences: Computational Life Sciences.

Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential.

G. Hoffmann, Vincent Tognetti, L. Joubert, 2020, The journal of physical chemistry. A.

Catalytic Enantioselective Cyclopropanation of α-Fluoroacrylates: An Experimental and Theoretical Study

X. Pannecoucke, P. Jubault, T. Poisson, 2019, ACS Catalysis.

A DFT study of the Al2Cl6-catalyzed Friedel–Crafts acylation of phenyl aromatic compounds

Sigismund T A G Melissen, Vincent Tognetti, L. Joubert, 2013, Journal of Molecular Modeling.

Quantifying electro/nucleophilicity by partitioning the dual descriptor

Laurent Joubert, Vincent Tognetti, Christophe Morell, 2015, J. Comput. Chem..

On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

Laurent Joubert, Vincent Tognetti, Vincent Tognetti, 2013 .

Communications: Making density functional theory and the quantum theory of atoms in molecules converse: a local approach.

C. Adamo, Vincent Tognetti, L. Joubert, 2010, The Journal of chemical physics.

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms.

Laurent Joubert, Vincent Tognetti, Vincent Tognetti, 2013, The Journal of chemical physics.

Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.

M. Baaden, Vincent Tognetti, L. Joubert, 2020, Physical chemistry chemical physics : PCCP.

Molecular Relaxations in Supercooled Liquid and Glassy States of Amorphous Quinidine: Dielectric Spectroscopy and Density Functional Theory Approaches.

L. Delbreilh, E. Dargent, Vincent Tognetti, 2016, The journal of physical chemistry. B.

Atomic electronegativities in molecules

Vincent Tognetti, L. Joubert, C. Morell, 2015 .

On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states

Vincent Tognetti, L. Joubert, 2013 .

Electronic excitations in epicocconone analogues: TDDFT methodological assessment guided by experiment.

Vincent Tognetti, L. Joubert, X. Franck, 2012, The journal of physical chemistry. A.

Comment on "Analysis of CF · · · FC interactions on cyclohexane and naphthalene frameworks".

Vincent Tognetti, L. Joubert, Méziane Yahia-Ouahmed, 2014, The journal of physical chemistry. A.

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Guillaume Hoffmann, Laurent Joubert, Vincent Tognetti, 2018, Journal of Molecular Modeling.

Toward a combined DFT/QTAIM description of agostic bonds: the critical case of a Nb(III) complex.

C. Adamo, P. Cortona, Vincent Tognetti, 2009, The journal of physical chemistry. A.

Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach

Benoit Gaüzère, Sébastien Adam, Muhammet Balcilar, 2020, J. Comput. Chem..

Understanding Chemical Selectivity through Well Selected Excited States.

Vincent Tognetti, L. Joubert, H. Chermette, 2019, The journal of physical chemistry. A.