L. Joubert

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.

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.

P. Rotureau, G. Fayet, C. Adamo, 2009, Journal of hazardous materials.

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

P. Rotureau, G. Fayet, C. Adamo, 2011, Journal of molecular modeling.

Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction

I. Ciofini, C. Adamo, L. Joubert, 2007 .

Static and dynamic descriptions of bond breaking/formation: a complementary view?

C. Adamo, L. Joubert, 2005, The Journal of chemical physics.

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.

Advantages and drawbacks of the quantum chemistry methodology in predicting the thermochemical data of lanthanide trihalide molecules

L. Joubert, G. Picard, J. Legendre, 1998 .

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

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

A theoretical investigation on the interaction of a new gene vector with DNA

C. Adamo, J. Herscovici, Isabelle Tranchant, 2008 .

On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility

P. Rotureau, G. Fayet, C. Adamo, 2009 .

Geographic variation in body size among French populations of the European pond turtle

M. Cheylan, F. Poitevin, J.-M. Thirion, 2020, Amphibia-Reptilia.

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 .

QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors

P. Rotureau, G. Fayet, C. Adamo, 2010, Journal of molecular modeling.

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.

Spin trapping by bis(benzene)chromium: A density functional study

C. Adamo, D. Gourier, L. Joubert, 2003 .

Continental subsurface waters support unique but diverse C-acquisition strategies

Sharon L. Grim, C. T. Brown, T. Kieft, 2013 .

On the importance of intramolecular hydrogen bond cooperativity in d‐glucose – an NMR and QTAIM approach

J. Lomas, L. Joubert, 2017, Magnetic resonance in chemistry : MRC.

A theoretical study on aza-Michael additions

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

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 .

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

C. Adamo, Vincent Tognetti, L. Joubert, 2012, 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 .

General computational strategy to study polymerization reactions at aluminum-based catalysts

V. Barone, C. Adamo, G. Talarico, 2003 .

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.

A combined experimental and theoretical study on the conformational behavior of a calix[6]arene.

C. Adamo, G. Cote, L. Joubert, 2006, Journal of Physical Chemistry A.

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

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

A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes

Vincenzo Barone, Carlo Adamo, Jean-François Guillemoles, 2002 .

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

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

Electron density Laplacian and halogen bonds

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

A comprehensive theoretical view of the bonding in actinide molecular complexes.

C. Adamo, P. Maldivi, L. Joubert, 2006, Journal of the American Chemical Society.

Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data

C. Adamo, D. Costa, P. Marcus, 2009 .

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.

Electron localization function view of bonding in selected aluminum fluoride molecules

Laurent Joubert, Bernard Silvi, Franck Fuster, 1999 .

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.

Association of symmetrical alkane diols with pyridine: DFT/GIAO calculation of 1H NMR chemical shifts

J. Lomas, L. Joubert, F. Maurel, 2016, Magnetic resonance in chemistry : MRC.

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.

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.

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

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

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.

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.

Topological approach in the structural and bonding characterization of lanthanide trihalide molecules

B. Silvi, L. Joubert, G. Picard, 2000 .

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.

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2008, The journal of physical chemistry. A.

Quantifying electro/nucleophilicity by partitioning the dual descriptor

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

A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

P. Rotureau, G. Fayet, C. Adamo, 2009, The journal of physical chemistry. A.

The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential

P. Popelier, L. Joubert, 2002 .

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.

Improved convergence of the ‘atoms in molecules’ multipole expansion of electrostatic interaction

Laurent Joubert, Paul L. A. Popelier, P. Popelier, 2002 .

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 .

Convergence of the electrostatic interaction based on topological atoms

Laurent Joubert, Paul L. A. Popelier, P. Popelier, 2001 .

A theoretical investigation of the dye-redox mediator interaction in dye-sensitized photovoltaic cells

Carlo Adamo, Jean-François Guillemoles, Laurent Joubert, 2003 .

Comparative Static and Dynamic Study of a Prototype SN2 Reaction.

V. Barone, C. Adamo, Michele Pavone, 2006, Journal of chemical theory and computation.

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

Vincent Tognetti, L. Joubert, 2013 .

A density functional theory study of uranium(VI) nitrate monoamide complexes.

C. Adamo, G. Cote, A. Chagnes, 2011, Physical chemistry chemical physics : PCCP.

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

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

The elusive atomic rationale for DNA base pair stability.

P. Popelier, L. Joubert, 2002, Journal of the American Chemical Society.

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.

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2009 .

Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives.

C. Adamo, A. Toro‐Labbé, J. Zagal, 2006, The journal of physical chemistry. A.