Stephane Humbel

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Aix-MarseilleUniv

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stephane-humbel
0000-0001-5405-1848
IdRef : 083820736

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	Local Description with Lewis Structures at the Hückel Level Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Hind Benzidi , Stéphane Humbel Comprehensive Computational Chemistry, Elsevier, pp.605-616, 2024, ⟨10.1016/B978-0-12-821978-2.00036-2⟩ Chapitre d'ouvrage hal-04398157v1
	Tutorial on HuLiS: The Two Methods Implemented in HuLiS (HL-CI and HL-P) and Their Behavior for a Few Cases Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel Comprehensive Computational Chemistry, Elsevier, pp.617-624, 2024, Comprehensive Computational Chemistry, ⟨10.1016/B978-0-12-821978-2.00037-4⟩ Chapitre d'ouvrage hal-04388251v1
	Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method Yannick Carissan , Goudard Nicolas , Denis Hagebaum-Reignier , Stéphane Humbel Applications of Topological Methods in Molecular Chemistry, 2016 Chapitre d'ouvrage hal-02095737v1

	Chiral Atropisomeric-NHC Catechodithiolate Ruthenium Complexes for Z-Selective Asymmetric Ring-Opening Cross Metathesis of Exo-Norbornenes Jennifer Morvan , Dylan Bouëtard , Lingyu Kong , Yajie Chou , Thomas Vives Chemistry - A European Journal, 2023, pp.e202300341. ⟨10.1002/chem.202300341⟩ Article dans une revue hal-04061751v1
	C2 -Symmetric atropisomeric N-heterocyclic carbene–palladium( ii ) complexes: synthesis, chiral resolution, and application in the enantioselective α-arylation of amides Lingyu Kong , Yajie Chou , Muriel Albalat , Marion Jean , Nicolas Vanthuyne Dalton Transactions, 2023, 52 (25), pp.8728-8736. ⟨10.1039/d3dt01182h⟩ Article dans une revue hal-04142950v1
	Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity Léo Chaussy , Denis Hagebaum-Reignier , Stéphane Humbel , Paola Nava Physical Chemistry Chemical Physics, 2022, 24 (36), pp.21841-21852. ⟨10.1039/D2CP03291K⟩ Article dans une revue hal-03836748v1
	Determination of dissolved nickel in natural waters using a rapid microplate fluorescence assay method Fabien Robert-Peillard , El Mountassir El Mouchtari , Damien Bonne , Stéphane Humbel , Jean-Luc Boudenne Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2022, 275, pp.121170. ⟨10.1016/j.saa.2022.121170⟩ Article dans une revue hal-03621175v1
	Electronic densities and valence bond wave functions D. Hagebaum-Reignier , J. Racine , Stéphane Humbel Journal of Chemical Physics, 2022, 156 (20), pp.204310. ⟨10.1063/5.0094554⟩ Article dans une revue hal-03678547v1
	Transition metal complexes bearing atropisomeric saturated NHC ligands Mariia Savchuk , Lucas Bocquin , Muriel Albalat , Marion Jean , Nicolas Vanthuyne Chirality, 2022, 34 (1), pp.13-26. ⟨10.1002/chir.23378⟩ Article dans une revue hal-03500191v1
	C 1 ‐Symmetric Atropisomeric NHC Palladium(II) Complexes: Synthesis, Resolution and Characterization Lingyu Kong , Yajie Chou , Marion Jean , Muriel Albalat , Nicolas Vanthuyne Advanced Synthesis and Catalysis, 2021, 363 (17), pp.4229-4238. ⟨10.1002/adsc.202100491⟩ Article dans une revue hal-03338494v1
	A zero dimensional hybrid organic-inorganic perovskite CuCl 4 based: Synthesis, crystal structure, vibrational, optical properties, DFT and TDFT calculations, dielectric properties and biological activity Aroussia Hachani , Imen Dridi , Abdelhak Othmani , Thierry Roisnel , Stéphane Humbel Journal of Molecular Structure, 2021, 1229, pp.129838. ⟨10.1016/j.molstruc.2020.129838⟩ Article dans une revue hal-03105659v1
	Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands Sefia Brahim , Houari Brahim , Stéphane Humbel , Ali Rahmouni Canadian Journal of Chemistry, 2020, 94 (4), pp.194-203. ⟨10.1139/cjc-2019-0168⟩ Article dans une revue hal-02512291v1
	Simultaneous Control of Central and Helical Chiralities: Expedient Helicoselective Synthesis of Dioxa[6]helicenes Peng Liu , Xiaoze Bao , Jean-Valère Naubron , Sara Chentouf , Stéphane Humbel Journal of the American Chemical Society, 2020, 142 (38), pp.16199-16204. ⟨10.1021/jacs.0c07995⟩ Article dans une revue hal-02953766v1
	From Prochiral N-Heterocyclic Carbenes to Optically Pure Metal Complexes New Opportunities in Asymmetric Catalysis Lingyu Kong , Jennifer Morvan , Delphine Pichon , Marion Jean , Muriel Albalat Journal of the American Chemical Society, 2020, 142 (1), pp.93-98. ⟨10.1021/jacs.9b12698⟩ Article dans une revue hal-02442228v1
	Binding kinetics calculations of the inclusion of some benzoic acid derivatives and paracetamol in β CD Djamel Eddine Khatmi , Belgacem Bezzina , Stéphane Humbel Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2020, 96 (3-4), pp.373-379. ⟨10.1007/s10847-020-00976-1⟩ Article dans une revue hal-02922032v1
	Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids Josep M Oliva-Enrich , Stéphane Humbel , J. Arturo Arturo Santaballa , Ibon Alkorta , Rafael Notario ChemistrySelect, 2018, 3 (16), pp.4344 - 4353. ⟨10.1002/slct.201800683⟩ Article dans une revue hal-01790222v1
	Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in beta-cyclodextrin Belgacem Bezzina , Rayenne Djémil , Djamel Eddine Khatmi , Stéphane Humbel , Yannick Carissan Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2018, 92 (1-2), pp.115-127. ⟨10.1007/s10847-018-0822-0⟩ Article dans une revue hal-02168191v2
	Proton affinities of amino group functionalizing 2D and 3D boron compounds Josep M Oliva-Enrich , Stéphane Humbel , Juan Z Dávalos , Josef Holub , Drahomír Hnyk Afinidad, 2018, 75 (584), pp.260-266 Article dans une revue hal-02138836v1
	MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state Julien Racine , Mohamed Abdelhak Touadjine , Ali Rahmouni , Stéphane Humbel Journal of Molecular Modeling, 2017, 1116, pp.184 - 189. ⟨10.1007/s00894-016-3191-x⟩ Article dans une revue hal-01539634v1
	Metal-catalyzed rearrangement of allenylsulfides to furan: A theoretical mechanistic approach Michel Rajzmann , Jianbo Wang , Stéphane Humbel Journal of Molecular Catalysis, 2017, 443, pp.148 - 154. ⟨10.1016/j.mcat.2017.09.031⟩ Article dans une revue hal-01629621v1
	A theoretical study of atropisomerism in N-(2-methylphenyl)-N′-(2-methylphenyl) thiourea and its inclusion in the β-cyclodextrin Stéphane Humbel , A. Touadjine , A. Mostefai , A. Rahmouni , A. Krallafa Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2017, 88 (3-4), pp.199-207. ⟨10.1007/s10847-017-0719-3⟩ Article dans une revue hal-01635327v1
	A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states Julien Racine , Yannick Carissan , Denis Hagebaum-Reignier , Stéphane Humbel Computational and Theoretical Chemistry, 2017, 1116, pp.184 - 189. ⟨10.1016/j.comptc.2017.01.019⟩ Article dans une revue hal-01469404v1
	Weight Watchers électronique : calculez votre poids de formes résonantes Yannick Carissan , Denis Hagebaum-Reignier , Stephane Humbel , Nicolas Goudard L'Actualité Chimique, 2016, L'actualité chimique, 406, pp.36-40 Article dans une revue hal-01347244v1
	Molecular dynamics and quantum mechanics study of the [2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex Mansour Mohamed Bounab , Khatmi Djameleddine , Humbel Stéphane , Rayenne Djémil , Madi Fatiha Journal of Molecular Liquids, 2016, 222, pp.777 - 782. ⟨10.1016/j.molliq.2016.07.121⟩ Article dans une revue hal-01449388v1
	HuLiS, a program to teach mesomerism and more Nicolas M Goudard , Denis M Hagebaum-Reignier , Stéphane Humbel , Yannick Carissan Journal of Physics: Conference Series, 2016, 738, pp.12015 - 12015. ⟨10.1088/1742-6596/738/1/012015⟩ Article dans une revue hal-01380727v1
	Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments Djameleddine Khatmi , Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel journal of laboratory chemical education, 2016, 4 (2), pp.25-34. ⟨10.5923/j.jlce.20160402.01⟩ Article dans une revue hal-01347226v1
	Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States Julien Racine , Denis Hagebaum-Reignier , Yannick Carissan , Stephane Humbel Journal of Computational Chemistry, 2016, 37 (8), pp.771-779. ⟨10.1002/jcc.24267⟩ Article dans une revue hal-01306875v1
	Corrigendum: Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands Paola Nava , Hervé Clavier , Laurent Giordano , Gerard Buono , Stéphane Humbel ChemCatChem, 2016, 8 (2), pp.471 - 471. ⟨10.1002/cctc.201501320⟩ Article dans une revue hal-01644570v1
	Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands Paola Nava , Hervé Clavier , Yves Gimbert , Laurent Giordano , Gérard Buono ChemCatChem, 2015, 7 (23), pp.3848-3854. ⟨10.1002/cctc.201500809⟩ Article dans une revue hal-01409758v1
	On the Catalysis of the Cycloisomerization of 1,6-Dienes with Tin(IV) Salts: The Important Role of a Water Molecule Paola Nava , Yannick Carissan , Jean Drujon , Fanny Grau , Julien Godeau ChemCatChem, 2014, ChemCatChem, 6, pp.500 - 507. ⟨10.1002/cctc.201300952⟩ Article dans une revue hal-01347469v1
	Hyperconjugation in Carbocations, a BLW Study with DFT approximation Zakaria Alamiddine , Stéphane Humbel Frontiers in Chemistry, 2014, 1, pp.37. ⟨10.3389/fchem.2013.00037⟩ Article dans une revue hal-01347465v1
	Large Hyperconjugation in Strained Systems Julien Racine , Stéphane Humbel Chemistry - A European Journal, 2014, Chemistry a European Journal, 20, pp.12601-12606. ⟨10.1002/chem.201403582⟩ Article dans une revue hal-01347475v1
	Bonding of Gold with Unsaturated Species Paola Nava , Denis Hagebaum-Reignier , Stéphane Humbel ChemPhysChem, 2012, 13 (8), pp.2090 - 2096. ⟨10.1002/cphc.201101065⟩ Article dans une revue hal-01450857v1
	The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun? Benoît Braïda , Etienne Derat , Stéphane Humbel , Philippe C. Hiberty , Sason Shaik ChemPhysChem, 2012, 13 (18), pp.4029--4030. ⟨10.1002/cphc.201200784⟩ Article dans une revue hal-01627702v1
	Successful MALDI-MS Analysis of Synthetic Polymers with Labile End-Groups: The Case of Nitroxide-Mediated Polymerization Using the MAMA-SG1 Alkoxyamine Caroline Barrère , Christophe Chendo , Trang N. T. Phan , Valérie Monnier , Thomas Trimaille Chemistry - A European Journal, 2012, 18 (25), pp.7916-7924. ⟨10.1002/chem.201200239⟩ Article dans une revue hal-01460353v1
	Do Platinum(II) and Palladium(II) Phosphinito Phosphinous Acids Generate the Same Type of Reactive Intermediate in Alkyne Coordination? A Gas-Phase Study with Phenylethyne and Propargyl Acetate Magdalena Karanik , Denis Lesage , Yves Gimbert , Paola Nava , Stéphane Humbel Organometallics, 2011, 30 (18), pp.4814 - 4821. ⟨10.1021/om200234c⟩ Article dans une revue hal-01450817v1
	Dissociation characteristics of alpha,omega-dihydride poly(dimethylsiloxane) ammonium adducts generated by electrospray ionization Thierry Fouquet , Stéphane Humbel , Laurence Charles International Journal of Mass Spectrometry, 2011, 306 (1), pp.70--76. ⟨10.1016/j.ijms.2011.06.020⟩ Article dans une revue hal-01460286v1
	Tandem Mass Spectrometry of Trimethylsilyl-Terminated Poly(Dimethylsiloxane) Ammonium Adducts Generated by Electrospray Ionization Thierry Fouquet , Stéphane Humbel , Laurence Charles Journal of The American Society for Mass Spectrometry, 2011, 22 (4), pp.649--658. ⟨10.1007/s13361-010-0073-9⟩ Article dans une revue hal-01460288v1
	InIII-Catalysed Tandem C-C and C-O Bond Formation between Phenols and Allylic Acetates Vito Vece , Jérémy Ricci , Sophie Poulain-Martini , Paola Nava , Yannick Carissan European Journal of Organic Chemistry, 2010, 2010 (32), pp.6239 - 6248. ⟨10.1002/ejoc.201000738⟩ Article dans une revue hal-01447589v1
	Labile ligands on some Lewis super acids: a computational study Paola Nava , Yannick Carissan , Stéphane Humbel Physical Chemistry Chemical Physics, 2009, 11 (33), ⟨10.1039/b907229b⟩ Article dans une revue hal-01447594v1
	Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners Reddy Thota , Denis Lesage , Yves Gimbert , Laurent Giordano , Stéphane Humbel Organometallics, 2009, 28 (9), pp.2735 - 2743. ⟨10.1021/om801197n⟩ Article dans une revue hal-01658984v1
	Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures † Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel Journal of Physical Chemistry A, 2008, 112 (50), pp.13256 - 13262. ⟨10.1021/jp803813e⟩ Article dans une revue hal-01447595v1
	Tandem mass spectrometry of doubly charged poly(ethylene oxide) oligomers produced by electrospray ionization Marion Girod , Yannick Carissan , Stéphane Humbel , Laurence Charles International Journal of Mass Spectrometry, 2008, 272 (1), pp.1 - 11. ⟨10.1016/j.ijms.2007.12.010⟩ Article dans une revue hal-01447597v1
	Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI) Denis Hagebaum-Reignier , Raphaël Girardi , Yannick Carissan , Stéphane Humbel Journal of Molecular Structure: THEOCHEM, 2007, 817 (1-3), pp.99 - 109. ⟨10.1016/j.theochem.2007.04.026⟩ Article dans une revue hal-01447600v1
	Quantifying resonance through a Lewis Valence Bond approach: application to haloallyl and carbonylcations Mathieu Linares , Stéphane Humbel , Benoît Braïda Faraday Discussions, 2007, 135, pp.273--283. ⟨10.1039/B605325D⟩ Article dans une revue hal-01627885v1
	trans-Bis-[(−)ephedrinate]-palladiumII complex: synthesis, molecular modeling and use as catalyst Sandrine Bouquillon , Stéphane Humbel , Ulla Létinois-Halbes , Françoise Hénin , Jacques Muzart Journal of Organometallic Chemistry, 2003, 687 (2), pp.377-383. ⟨10.1016/j.jorganchem.2003.08.015⟩ Article dans une revue hal-02540504v1
	Configurational Stability of Chlorophosphines Stéphane Humbel , Cyrille Bertrand , Christophe Darcel , Christophe Bauduin , Sylvain Jugé Inorganic Chemistry, 2003, 42, pp.420 - 427. ⟨10.1021/ic026128u⟩ Article dans une revue hal-01564785v1
	Theoretical description of [2+2] photocycloadditions: enone and ethylene as a model of the reactivity of cycloenones C Bertrand , J Bouquant , J.P Pete , Stéphane Humbel Journal of Molecular Structure: THEOCHEM, 2001, 538 (1-3), pp.165 - 177. ⟨10.1016/S0166-1280(00)00693-X⟩ Article dans une revue hal-01449384v1

	C2 -Symmetric atropisomeric N-heterocyclic carbene–palladium( ii ) complexes: synthesis, chiral resolution, and application in the enantioselective α-arylation of amides Lingyu Kong , Yajie Chou , Muriel Albalat , Marion Jean , Nicolas Vanthuyne France. 2023 Image hal-04142956v1
	Chiral Atropisomeric‐NHC Catechodithiolate Ruthenium Complexes for Z ‐Selective Asymmetric Ring‐Opening Cross Metathesis of Exo ‐Norbornenes Jennifer Morvan , Dylan Bouëtard , Lingyu Kong , Yajie Chou , Thomas Vives France. 2023 Image hal-04062285v1
	Lophine distortion upon complexation and UV simulated spectra Stéphane Humbel Drawing. France. 2022 Image hal-03684184v1
	Electronic Density Difference in VB wave functions components. Stéphane Humbel Drawing. S. Humbel, France. 2022 Image hal-03684145v1
	Neutral aspirin inclusion in beta-cyclodextrin. Stéphane Humbel Drawing. France. 2022 Image hal-03684158v1
	illustration de hal-03105659 simulated UV spectrum Stéphane Humbel Photography. France. 2021 Image hal-03177656v1
	C1 ‐Symmetric Atropisomeric NHC Palladium(II) Complexes: Synthesis, Resolution and Characterization Lingyu Kong , Yajie Chou , Marion Jean , Muriel Albalat , Nicolas Vanthuyne Photography. France. 2021 Image hal-03338507v1
	illustration of hal-01629621; mechanism of allenylsulfides to furan via gold catalyst Stéphane Humbel Computer graphics. France. 2021 Image hal-03177662v1
	Transition metal complexes bearing atropisomeric saturated NHC ligands Hervé Clavier , Mariia Savchuk , Lucas Bocquin , Muriel Albalat , Marion Jean Illustration. France. 2021 Image hal-03513576v1
	Simultaneous Control of Central and Helical Chiralities: Expedient Helicoselective Synthesis of Dioxa[6]helicenes Peng Liu , Xiaoze Bao , Jean-Valère Naubron , Sara Chentouf , Stéphane Humbel Illustration. France. 2020 Image hal-02953894v1
	ILLUSTRATION FOR hal-02922032 Stéphane Humbel Drawing. France. 2020 Image hal-02922040v1
	illustre hal-02512291 Stéphane Humbel Drawing. France. 2020 Image hal-02518277v1
	Aspirin docking in a cyclodextrin (ASP@CD): neutral and deprotonated forms. Stéphane Humbel Drawing. France. 2020 Image hal-02922373v1
	Illustration-hal-01449388 Stéphane Humbel Drawing. France. 2019 Image medihal-02140337v1
	illustr_ hal-01790222 Stéphane Humbel Drawing. France. 2019 Image medihal-02138909v1
	From Prochiral N-Heterocyclic Carbenes to Optically Pure Metal Complexes: New Opportunities in Asymmetric Catalysis Lingyu Kong , Jennifer Morvan , Delphine Pichon , Marion Jean , Muriel Albalat Photography. France. 2019 Image hal-02530604v1
	Illustration de hal-02138836 Stéphane Humbel Drawing. France. 2019 Image medihal-02138864v1
	Illustration de hal-01347465 : Hyperconjugation in Carbocations, a BLW Study with DFT approximation Zakaria Alamiddine, Stéphane Humbel, Frontiers in Chemistry, 2014, 1, 37. Stéphane Humbel Drawing. France. 2019 Image medihal-02126032v1
	illustration of our ChloroPhosphine paper inorg chem 2003 : hal-01564785 Stéphane Humbel Drawing. France. 2017 Image medihal-01630108v2
	HuLiS program logo and output Stéphane Humbel Computer graphics. France. 2017 Image medihal-01597807v1
	Weight Watcher et HuLiS Stéphane Humbel Computer graphics. France. 2017 Image medihal-01597798v1
	Illustration of hal-01347475 CEJ 2014 : Large Hyperconjugation in Strained Systems. Stéphane Humbel Computer graphics. France. 2017 Image medihal-01637068v1
	HuLiS and aromaticity of Lewis structures, case of MCP Stéphane Humbel Computer graphics. France. 2017 Image medihal-01597808v1
	illustration of atropisomerism in N-(2-methylphenyl)-N′-(2-methylphenyl) thiourea and its inclusion in the β-cyclodextrin hal-01635327 Stéphane Humbel Computer graphics. France. 2017 Image medihal-01635341v1
	Illustration HulIs : weight of Lewis str. Stéphane Humbel Computer graphics. France. 2017 Image medihal-01610757v1
	Illustration of P. Nava et al Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands; ChemCatChem, 2015, 7, 3848-3854. Stéphane Humbel Computer graphics. France. 2017 Image medihal-01637079v1
	illustration of On the Catalysis of the Cycloisomerization of 1,6-Dienes with Tin(IV) Salts: The Important Role of a Water Molecule hal-01347469 Stéphane Humbel Drawing. France. 2017 Image medihal-01630147v1
	Illustration of the paper hal-01629621 Michel Rajzmann , Jianbo Wang, Stéphane Humbel〈10.1016/j.mcat.2017.09.031〉 Stéphane Humbel Illustration. France. 2017 Image medihal-01629634v1
	Illustration de " A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states " Yannick Carissan , Denis Hagebaum-Reignier , Stéphane Humbel , Julien Racine Illustration. France. 2017 Image medihal-01587254v1
	Projector and HuLiS Stéphane Humbel Computer graphics. France. 2017 Image medihal-01597800v1
	HuLiS : Simple HÜckel and LewIS embedded in the Hückel theory Nicolas Goudard , Stéphane Humbel , Yannick Carissan , Denis Hagebaum-Reignier Drawing. Marseille, France. 2008 Image medihal-01587424v2

	HuLiS a program to recast molecular orbital wave functions into Lewis structures Yannick Carissan , Denis Hagebaum-Reignier , Nicolas Goudard , Stéphane Humbel 5th International Conference on Mathematical Modeling in Physical Sciences, May 2016, Athènes, Greece Communication dans un congrès hal-01408046v1

Stephane Humbel

Présentation

Domaines de recherche

Compétences

Publications

Local Description with Lewis Structures at the Hückel Level

Tutorial on HuLiS: The Two Methods Implemented in HuLiS (HL-CI and HL-P) and Their Behavior for a Few Cases

Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method

Chiral Atropisomeric-NHC Catechodithiolate Ruthenium Complexes for Z-Selective Asymmetric Ring-Opening Cross Metathesis of Exo-Norbornenes

C2 -Symmetric atropisomeric N-heterocyclic carbene–palladium( ii ) complexes: synthesis, chiral resolution, and application in the enantioselective α-arylation of amides

Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity

Determination of dissolved nickel in natural waters using a rapid microplate fluorescence assay method

Electronic densities and valence bond wave functions

Transition metal complexes bearing atropisomeric saturated NHC ligands

C 1 ‐Symmetric Atropisomeric NHC Palladium(II) Complexes: Synthesis, Resolution and Characterization

A zero dimensional hybrid organic-inorganic perovskite CuCl 4 based: Synthesis, crystal structure, vibrational, optical properties, DFT and TDFT calculations, dielectric properties and biological activity

Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

Simultaneous Control of Central and Helical Chiralities: Expedient Helicoselective Synthesis of Dioxa[6]helicenes

From Prochiral N-Heterocyclic Carbenes to Optically Pure Metal Complexes New Opportunities in Asymmetric Catalysis

Binding kinetics calculations of the inclusion of some benzoic acid derivatives and paracetamol in β CD

Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids

Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in beta-cyclodextrin

Proton affinities of amino group functionalizing 2D and 3D boron compounds

MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state

Metal-catalyzed rearrangement of allenylsulfides to furan: A theoretical mechanistic approach

A theoretical study of atropisomerism in N-(2-methylphenyl)-N′-(2-methylphenyl) thiourea and its inclusion in the β-cyclodextrin

A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states

Weight Watchers électronique : calculez votre poids de formes résonantes

Molecular dynamics and quantum mechanics study of the [2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex

HuLiS, a program to teach mesomerism and more

Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments

Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States

Corrigendum: Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands

Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands

On the Catalysis of the Cycloisomerization of 1,6-Dienes with Tin(IV) Salts: The Important Role of a Water Molecule

Hyperconjugation in Carbocations, a BLW Study with DFT approximation

Large Hyperconjugation in Strained Systems

Bonding of Gold with Unsaturated Species

The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun?

Successful MALDI-MS Analysis of Synthetic Polymers with Labile End-Groups: The Case of Nitroxide-Mediated Polymerization Using the MAMA-SG1 Alkoxyamine

Do Platinum(II) and Palladium(II) Phosphinito Phosphinous Acids Generate the Same Type of Reactive Intermediate in Alkyne Coordination? A Gas-Phase Study with Phenylethyne and Propargyl Acetate

Dissociation characteristics of alpha,omega-dihydride poly(dimethylsiloxane) ammonium adducts generated by electrospray ionization

Tandem Mass Spectrometry of Trimethylsilyl-Terminated Poly(Dimethylsiloxane) Ammonium Adducts Generated by Electrospray Ionization

InIII-Catalysed Tandem C-C and C-O Bond Formation between Phenols and Allylic Acetates

Labile ligands on some Lewis super acids: a computational study

Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners

Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures †

Tandem mass spectrometry of doubly charged poly(ethylene oxide) oligomers produced by electrospray ionization

Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI)

Quantifying resonance through a Lewis Valence Bond approach: application to haloallyl and carbonylcations

trans-Bis-[(−)ephedrinate]-palladiumII complex: synthesis, molecular modeling and use as catalyst

Configurational Stability of Chlorophosphines

Theoretical description of [2+2] photocycloadditions: enone and ethylene as a model of the reactivity of cycloenones

C2 -Symmetric atropisomeric N-heterocyclic carbene–palladium( ii ) complexes: synthesis, chiral resolution, and application in the enantioselective α-arylation of amides

Chiral Atropisomeric‐NHC Catechodithiolate Ruthenium Complexes for Z ‐Selective Asymmetric Ring‐Opening Cross Metathesis of Exo ‐Norbornenes

Lophine distortion upon complexation and UV simulated spectra

Electronic Density Difference in VB wave functions components.

Neutral aspirin inclusion in beta-cyclodextrin.

illustration de hal-03105659 simulated UV spectrum

C1 ‐Symmetric Atropisomeric NHC Palladium(II) Complexes: Synthesis, Resolution and Characterization

illustration of hal-01629621; mechanism of allenylsulfides to furan via gold catalyst

Transition metal complexes bearing atropisomeric saturated NHC ligands

Simultaneous Control of Central and Helical Chiralities: Expedient Helicoselective Synthesis of Dioxa[6]helicenes

ILLUSTRATION FOR hal-02922032

illustre hal-02512291

Aspirin docking in a cyclodextrin (ASP@CD): neutral and deprotonated forms.

Illustration-hal-01449388

illustr_ hal-01790222

From Prochiral N-Heterocyclic Carbenes to Optically Pure Metal Complexes: New Opportunities in Asymmetric Catalysis

Illustration de hal-02138836

Illustration de hal-01347465 : Hyperconjugation in Carbocations, a BLW Study with DFT approximation Zakaria Alamiddine, Stéphane Humbel, Frontiers in Chemistry, 2014, 1, 37.

illustration of our ChloroPhosphine paper inorg chem 2003 : hal-01564785

HuLiS program logo and output

Weight Watcher et HuLiS

Illustration of hal-01347475 CEJ 2014 : Large Hyperconjugation in Strained Systems.

HuLiS and aromaticity of Lewis structures, case of MCP

illustration of atropisomerism in N-(2-methylphenyl)-N′-(2-methylphenyl) thiourea and its inclusion in the β-cyclodextrin hal-01635327

Illustration HulIs : weight of Lewis str.

Illustration of P. Nava et al Chemodivergent Palladium-Catalyzed Processes: Role of Versatile Ligands; ChemCatChem, 2015, 7, 3848-3854.

illustration of On the Catalysis of the Cycloisomerization of 1,6-Dienes with Tin(IV) Salts: The Important Role of a Water Molecule hal-01347469