H. Chermette

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Does the gradient-regulated connection improve the description of correlated metal bond properties?

I. Ciofini, C. Adamo, É. Brémond, 2018, International Journal of Quantum Chemistry.

Discrimination of σ-Bond Metathesis Pathways in H/D Exchange Reactions on [(SiO)3ZrH]: A Density Functional Theory Study

C. Copéret, H. Chermette, J. Basset, 2003 .

Chemical reactivity indexes in density functional theory

Henry Chermette, H. Chermette, 1999 .

Lubricating properties of molybdenum disulphur : a density functional theory study

J. M. Martín, C. Donnet, T. Mogne, 2001 .

On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions.

A. Toro‐Labbé, H. Chermette, B. Herrera, 2005, The journal of physical chemistry. A.

Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules

A. Lembarki, H. Chermette, J. Weber, 1995 .

A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)3 where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu.

H. Chermette, Douniazed Hannachi, N. Ouddai, 2010, Dalton transactions.

Interaction of lead atom with atmospheric dioxygen and ozone: quantic study of the structure and the stability of resulting Pb(On) (n=1,2,3) compounds.

A. T. Benjelloun, H. Chermette, A. Daoudi, 2005, The Journal of chemical physics.

Oxo iron(IV) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study.

M. Pera‐Titus, P. Mignon, H. Chermette, 2012, Physical chemistry chemical physics : PCCP.

Structure and energetics of hydrogen clusters. Structures of H+11 and H+13. Vibrational frequencies and infrared intensities of the H+2n+1 clusters (n=2–6)

H. Chermette, M. Farizon, B. Farizon-Mazuy, 1992 .

Ferromagnetic Coupling in a Mixed-Valence Hexavanadate Core: Quantum-Chemical Forecast

H. Chermette, A. Kuznetsov, M. Petrova, 2007 .

Incidence of the muffin‐tin approximation on the electronic structure of large clusters calculated by the MS–LSD method: The typical case of C60

H. Chermette, F. Rogemond, H. Razafinjanahary, 1994 .

Is hyper-hardness more chemically relevant than expected?

A. Toro‐Labbé, C. Morell, H. Chermette, 2013, Journal of Molecular Modeling.

Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: A DFT study

C. Morell, H. Chermette, Marwa Manachou, 2019, Chemical Physics Letters.

Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study

C. Morell, H. Chermette, K. Essalah, 2015, Theoretical Chemistry Accounts.

Photocatalytic degradation of diuron: experimental analyses and simulation of HO degrees radical attacks by density functional theory calculations.

C. Guillard, M. Besson, H. Chermette, 2009, The journal of physical chemistry. A.

From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species.

D. Ballivet-Tkatchenko, H. Chermette, Stéphane Chambrey, 2011, Physical chemistry chemical physics : PCCP.

Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study

P. Sautet, D. Loffreda, H. Chermette, 2004 .

Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration

H. Chermette, T. Ward, J. Weber, 1998 .

Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process.

P. Mignon, C. Morell, H. Chermette, 2016, International journal of pharmaceutics.

Epimerase activity of the human 11β-hydroxysteroid dehydrogenase type 1 on 7-hydroxylated C19-steroids

M. Montès, H. Chermette, A. Favre-Réguillon, 2009, The Journal of Steroid Biochemistry and Molecular Biology.

Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view

R. Wischert, C. Copéret, H. Chermette, 2014 .

Electronic structure and molecular spectroscopic constants of ScN and ScP investigated by several quantum chemistry methods

H. Chermette, S. Elkhattabi, A. Daoudi, 2003 .

Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

C. Morell, H. Chermette, F. Guégan, 2021, J. Comput. Chem..

Electronic structures of phosphorus oxide P4O10 and phosphorus sulfides P4S10 and P4S7

G. Hollinger, H. Chermette, Y. Tahri, 1991 .

Electronic structures of thorium and protactinium halide clusters of [ThX8]4− type

H. Chermette, J. Krupa, É. Simoni, 1990 .

Electronic structure and chemical bonding in metallic clusters of binary and ternary transition metal chalcogenides. I. SCF MS Xα study including relativistic effect of PbMo6S8

H. Chermette, M. Makhyoun, R. Lissillour, 1982 .

Dimethyl Carbonate Synthesis from CO2 and Dimethoxytin(IV) Complexes: The Anatomy of the Alkylation Step Viewed from DFT Modeling

D. Ballivet-Tkatchenko, H. Chermette, Mahboubeh Poor Kalhor, 2020 .

Density functional theory

H. Chermette, 1998 .

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory

M. Grigorov, J. Tronchet, H. Chermette, 1997 .

Molecular orbital study of satellites in XPS spwctra of BaTiO3 and TiO2

F. Michel-calendini, H. Chermette, P. Pertosa, 1980 .

Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+

P. Boulet, H. Chermette, J. Weber, 1999 .

DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links

C. Morell, H. Chermette, N. Ouddai, 2013 .

Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes

C. Morell, H. Chermette, L. Christ, 2019, 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.

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.

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness.

C. Morell, H. Chermette, A. Grand, 2009, Physical chemistry chemical physics : PCCP.

Ab initio structure calculations of hydrogen ionic clusters

H. Chermette, M. Farizon, B. Farizon-Mazuy, 1991 .

Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations

D. Salahub, H. Chermette, F. Rogemond, 1994 .

Interaction of lead atom with atmospheric hydroxyl radical. An ab initio and density functional theory study of the resulting complexes PbOH and HPbO.

A. T. Benjelloun, H. Chermette, A. Daoudi, 2004, The Journal of chemical physics.

Activation of dioxygen by an yttrium iodide adduct: First example of an yttrium superoxide displaying also a rare 1,1-bridging mode of the superoxide ligand

H. Chermette, L. Hubert-Pfalzgraf, Shashank Mishra, 2007 .

Fragmentation mechanisms of cytosine, adenine and guanine ionized bases.

H. Abdoul-Carime, P. Mignon, H. Chermette, 2015, Physical chemistry chemical physics : PCCP.

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers.

D. Jacquemin, E. Perpète, H. Chermette, 2005, The journal of physical chemistry. A.

Molecular orbital studies of ABO3 perovskites by the SCF-MS-Xα method: local densities of states, chemical bonding and optical transitions

F. Michel-calendini, H. Chermette, J. Weber, 1980 .

Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

C. Morell, H. Chermette, N. Ouddai, 2023, Theoretical Chemistry Accounts.

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.

I. Ciofini, C. Adamo, D. Jacquemin, 2006, The journal of physical chemistry. A.

Assessment of Density Functional Methods for the Calculation of Ionization Potentials of Unsaturated Molecules

H. Chermette, G. Pfister-guillouzo, S. Joanteguy, 1999 .

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

H. Chermette, P. Blaha, 2022, Comput..

CO2 as a C1-Building Block for Dialkyl Carbonate Synthesis

D. Ballivet-Tkatchenko, H. Chermette, Thomas Jerphagnon, 2002 .

Computation of oscillator strengths from Kohn-Sham wave functions: the example of small lithium clusters

H. Chermette, F. Rogemond, F. Rogemond, 1995 .

Chemical reactivity indexes in density functional theory

H. Chermette, H. Chermette, 1999, J. Comput. Chem..

Pauson–Khand Reaction of Allenic Hydrocarbons: Synthesis of 4-Alkylidenecyclopentenones

H. Chermette, M. Ahmar, B. Cazes, 2010 .

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

H. Chermette, M. Haroun, Douniazed Hannachi, 2019, New Journal of Chemistry.

From discrete [Y(DMF)8][Cu4(mu3-I)2(mu-I)3I2] ion pairs to extended [Y(DMF)6(H2O)2][Cu7(mu4-I)3(mu3-I)2(mu-I)4(I)]1infinity and [Y(DMF)6(H2O)3][Cu(I)7Cu(II)2(mu3-I)8(mu-I)6]2infinity arrays by H-bond templating in a confined solvent-free environment.

H. Chermette, Shashank Mishra, E. Jeanneau, 2007, Dalton transactions.

Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

C. Morell, H. Chermette, A. Lakehal, 2018, Journal of Molecular Modeling.

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

I. Ciofini, C. Adamo, P. Cortona, 2013, Theoretical Chemistry Accounts.

Crystal-to-crystal transformations in heterometallic yttrium(III)-copper(I) iodide derivatives in a confined solvent-free environment: influence of solvated yttrium cations on the nuclearity and dimensionality of iodocuprate clusters.

H. Chermette, S. Daniele, L. Hubert-Pfalzgraf, 2008, Dalton transactions.

X-ray absorption of tetraoxomanganates (MnO4n−: Experimental and MS LSD computational studies

H. Chermette, S. Ménage, M. Verdaguer, 1990 .

Electronic structure, theoretical electronic properties of tetraphenyldithiapyranylidene DIPSϕ4 molecule, and evaluation of the charge transfer occurring with doping agents like TCNQ

H. Chermette, M. Maitrot, N. E. Khatib, 1989 .

Synthesis of Novel Tantalacalixarene Complexes: First Example of Intramolecular CH Activation of Monodepleted Aromatic Ring

K. Szeto, Jérémie D. A. Pelletier, H. Chermette, 2011 .

Excitonically Coupled Oligomers and Dendrimers for Two-Photon Absorption

O. Stéphan, H. Chermette, C. Andraud, 2008 .

A convenient and quantitative route to Sn(IV)-M [M = Ti(IV), Nb(V), Ta(V)] heterobimetallic precursors for dense mixed-metal oxide ceramics.

G. Fantozzi, S. Pailhès, H. Chermette, 2015, Dalton transactions.

Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds.

H. Delalu, Chaza Darwich, H. Chermette, 2016, Chemistry, an Asian journal.

Addition–fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation

M. Arotçaréna, H. Chermette, Douniazed Hannachi, 2015 .

Radiochemical microdetermination of catecholamines. II. Oxidation with labelled potassium dichromate

J. Pujol, H. Chermette, A. Bérod, 1978 .

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

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

DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2

H. Chermette, R. B. Said, K. Hussein, 2017, Journal of Molecular Modeling.

Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study

H. Chermette, Ö. Tamer, Y. Atalay, 2022, ChemistrySelect.

Unusual reactivities of acridine derivatives in catalytic hydrogenation. A combined experimental and theoretical study

P. Mignon, H. Chermette, A. Favre-Réguillon, 2013 .

Insertion reaction of carbon dioxide into Sn-OR bond. Synthesis, structure and DFT calculations of di- and tetranuclear isopropylcarbonato tin(IV) complexes.

O. Walter, D. Ballivet-Tkatchenko, H. Chermette, 2006, Dalton transactions.

Electrical properties of molybdenum disulfide MoS2. Experimental study and density functional calculation results

Izeddine Zorkani, O. El Beqqali, R. Chaâbane, 1997 .

Photochemistry of the CpNiNO complex. A theoretical study using density functional theory.

P. Boulet, H. Chermette, J. Weber, 2001, Inorganic chemistry.

A density functional study of pseudotetrahedral metal–nitrosyl complexes

F. Bohr, H. Chermette, M. Ruiz‐López, 1994 .

DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 2. Excited States

P. Boulet, H. Chermette, C. Daul, 2001 .

Photolytic and radiolytic study of platinum(III) complex ions containing aquo and chloro ligands

J. Lilie, H. Chermette, A. Goursot, 1989 .

Separation et dosage de traces de fluorures en solution aqueuse

C. Martelet, H. Chermette, J. Tousset, 1972 .

Separation of fluoride and chloride by solvent extraction using triphenylantimony(V) derivatives.

C. Martelet, H. Chermette, J. Tousset, 1972, Analytical chemistry.

Electronic structure of the Cu+ impurity center in sodium chloride

H. Chermette, C. Pédrini, 1981 .

MSXα calculation of the electronic structure of Cu+ and Ag+ ions in lithium chloride single crystal

H. Chermette, B. Moine, C. Pédrini, 1986 .

Optical Absorption and Electronic Structure of NaCl:Ag+. A Multiple Scattering Xα Study of the (AgCl6)5− Cluster

D. McClure, H. Chermette, B. Moine, 1983 .

Luminescent Properties of CuLaO2 Oxide

H. Chermette, F. Rogemond, 1992 .

MSXα calculation of adiabatic potential energy surfaces of Cu+ in sodium chloride lattice in the a1g subspace. Incidence of the copper–chlorine distance on the electronic structure

H. Chermette, C. Pédrini, 1982 .

Luminescence properties and electronic structure of Cu+ and Ag+ impurity centers occupying ideal lattice sites in alkali halides

H. Chermette, C. Pédrini, F. Gaume-Mahn, 1981 .

Electronic structure and luminescent properties of Cu+ and Ag+ impurity centers in NaCl

H. Chermette, C. Pédrini, 1983 .

Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes.

J. Dutasta, H. Abdoul-Carime, H. Chermette, 2015, Physical chemistry chemical physics : PCCP.

Trans effect and inverse trans effect in MLX5 complexes (M=Mo, U; L=O, S; X=Cl, Br): A rationalization within density functional theory study

H. Chermette, F. Volatron, Karim Rachedi, 2006 .

Understanding the formation of new clusters of alkali and alkaline Earth metals: a new synthetic approach, single-crystal structures, and theoretical calculations.

G. Bernardinelli, K. Fromm, P. Boulet, 2003, Journal of the American Chemical Society.

Predicted structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid

C. Morell, H. Chermette, A. Lakehal, 2021, New Journal of Chemistry.

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors.

Alberto Vela, Henry Chermette, A. Vela, 2014, Physical chemistry chemical physics : PCCP.

Theoretical Study of Substituent Effect on the Electronic and Optical Properties of 4-Substituted Ferrocenylethynylbenzenes

H. Chermette, R. Ghiasi, S. Jamehbozorgi, 2019, Russian Journal of Physical Chemistry A.

Unexpected Structure of a Helical N4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies.

C. Morell, H. Chermette, E. Jeanneau, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study.

H. Chermette, Douniazed Hannachi, Meriem Zaidi, 2021, Inorganic chemistry.

Relativistic calculation of the electronic structure of IrCl63

H. Chermette, A. Goursot, 1982 .

Electronic structure, ground terms and crystal field transitions in cobalt doped cubic perovskite hosts

P. Moretti, F. Michel-calendini, H. Chermette, 1984 .

A comparison of experimental and DFT calculations of 195Pt NMR shielding trends for [PtXnY6−n]2− (X, Y = Cl, Br, F and I) anions

K. R. Koch, H. Chermette, M. R. Burger, 2010, Magnetic resonance in chemistry : MRC.

Superhyperfine constants and optical spectra for Mn2+ ions in cubic fluoride lattices through a molecular orbital model

F. Michel-calendini, H. Chermette, K. Bellafrouh, 1991 .

Structural and electronic analysis of lanthanide complexes: reactivity may not necessarily be independent of the identity of the lanthanide atom--a DFT study.

Sandra Schinzel, H. Chermette, M. Visseaux, 2006, The journal of physical chemistry. A.

Robust pyrrole-Schiff base Zinc complexes as novel catalysts for the selective cycloaddition of CO2 to epoxides

H. Chermette, A. Tuel, L. Christ, 2021 .

Electronic Structure and Photoluminescence Properties of Eu( η 9 ‑ C 9 H 9 ) 2

H. Chermette, J. T. Muya, H. Ramanantoanina, 2019 .

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2.

H. Chermette, J. T. Muya, C. Daul, 2019, The journal of physical chemistry. A.

Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules.

T. Märk, H. Abdoul-Carime, C. Morell, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties

H. Chermette, F. Lefebvre, 2012 .

DFT study of the fragmentation mechanism of uracil RNA base.

H. Abdoul-Carime, P. Mignon, H. Chermette, 2012, Physical chemistry chemical physics : PCCP.

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.

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

P. Ayers, L. Genovese, C. Morell, 2011, The journal of physical chemistry. A.

Extraction of gold(III) with copper diethyldithiocarbamate

H. Chermette, J. Tousset, J.-F. Colonat, 1977 .

Extraction of gold(III) with copper diethyldithiocarbamate: Part II. Determination of gold by radioactive isotopedilution analysis

H. Chermette, J. Tousset, H. Montes, 1977 .

Theoretical and experimental study of the fragmentation of protonated uracil

T. Douki, P. Mignon, H. Chermette, 2014 .

Reply to Comment on “Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by ” [Chem. Phys. 253 (2000) 389–390]

P. Boulet, H. Chermette, J. Weber, 2000 .

Insights into the chemical meanings of the reaction electronic flux

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

Application of the electron density force to chemical reactivity.

P. Ayers, C. Morell, H. Chermette, 2011, Physical chemistry chemical physics : PCCP.

A density functional especially designed for hydrogen-only systems

Henry Chermette, Holy Razafinjanahary, L. Carrion, 1997 .

Hydrogen release from charged fragments of the uracil cation followed by their fragmentation: A DFT study

H. Abdoul-Carime, P. Mignon, H. Chermette, 2013 .

Numerical evaluation of the internal orbitally resolved chemical hardness tensor: Second order chemical reactivity through thermal density functional theory

Jacques Weber, Henry Chermette, M. Grigorov, 1998 .

Structure and stability of hydrogen clusters up to H 21

H. Chermette, I. V. Ymmud, 2001 .

Electron affinity of hydrogen peroxide and the [H2,O2].- potential energy surface : a comparative DFT and ab initio study

H. Schwarz, H. Chermette, J. Hrǔsak, 1996 .

Nine questions on energy decomposition analysis

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

SCF MS Xα study of the ionization energies and atomic populations of an octahedron TaO7−6 cluster

F. Michel-calendini, H. Chermette, J. Weber, 1979 .

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

M. E. Casida, P. Fleurat‐Lessard, H. Chermette, 2007, The Journal of chemical physics.

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Carlo Adamo, Ilaria Ciofini, Henry Chermette, 2005 .

A posteriori corrections to systematic failures of standard density functionals: The dissociation of two-center three-electron systems

I. Ciofini, H. Chermette, C. Daul, 2001 .

Band structure of solids from clusters SCF potentials

H. Chermette, S. Nour, 1995 .

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

I. Ciofini, C. Adamo, P. Cortona, 2012, Theoretical Chemistry Accounts.

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio.

L. Chibotaru, H. Chermette, S. Zein, 2009, The Journal of chemical physics.

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

I. Ciofini, C. Adamo, H. Chermette, 2003 .

Separation chimique du18F application a une matrice d'aluminium

C. Martelet, M. Benmalek, H. Chermette, 1973 .

Substoichiometric extraction of gold(III). Determination of the extraction constant of gold dichloride diethyldithiocarbamate

H. Chermette, J. Tousset, J.-F. Colonat, 1975 .

Steroid substrate-induced epimerase mechanism in the active site of the human 11β-hydroxysteroid dehydrogenase type 1

M. Montès, H. Chermette, A. Favre-Réguillon, 2008 .

Electronic structure of BN-aromatics: Choice of reliable computational tools.

A. Graciaa, H. Chermette, A. Mazière, 2017, The Journal of chemical physics.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory.

I. Ciofini, C. Adamo, H. Chermette, 2005, The Journal of chemical physics.

Cubic to tetragonal phase transition effects on the electronic structures of pure and iron doped barium titanate

F. Michel-calendini, H. Chermette, G. Godefroy, 1985 .

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

I. Ciofini, C. Adamo, D. Jacquemin, 2007 .

New τ-dependent correlation functional combined with a modified Becke exchange

Dennis R. Salahub, D. Salahub, E. Proynov, 2000 .

Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study

M. Arotçaréna, P. Mignon, H. Chermette, 2014 .

Theoretical study of the polymerization of p‐tert‐butyl‐anisol

P. Mignon, H. Chermette, S. Ayadi, 2012 .

Ill-advised self-interaction contribution in modelling anionic attack along a reaction path

C. Morell, H. Chermette, L. Christ, 2016 .

Radiochemical microdetermination of catecholamines. I. Oxidation with labelled iodine

J. Pujol, H. Chermette, A. Bérod, 1978 .

FUKUI FUNCTIONS AND LOCAL SOFTNESS

P. Boulet, H. Chermette, S. Portmann, 2002 .

Photocatalytic decolorization of Remazol Black 5 (RB5) and Procion Red MX-5B—Isotherm of adsorption, kinetic of decolorization and mineralization

Z. Derriche, C. Guillard, H. Chermette, 2007 .

SCF MS Xα study of the electronic structure of Ax WO3 bronzes.

G. Hollinger, H. Chermette, P. Pertosa, 1982 .

Gradient-corrected Exchange Potential Functional with the correct asymptotic behaviour

A. Lembarki, H. Chermette, F. Rogemond, 1998 .

Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non-Ergodic Events

T. Märk, F. Calvo, H. Abdoul-Carime, 2015, Angewandte Chemie.

Electronic structure and photobehavior of hexaamminechromium(III) ion

H. Chermette, A. Goursot, K. Bellafrouh, 1991 .

Enhancement of two-photon absorption via oligomerization. A route for the engineering of two-photon absorbers in the visible range

O. Stéphan, H. Chermette, P. Baldeck, 2007 .

RELATIVISTIC CALCULATION OF THE ELECTRONIC STRUCTURE AND RELATED PROPERTIES OF HEXACHLOROIRIDATE(2

H. Chermette, A. Goursot, C. Daul, 1984 .

Anomalous bonding in SiO2 at the SiO2–Si interface

F. Himpsel, M. Lannoo, G. Hollinger, 1987 .

Calculation of relativistic self-consistent-field wave functions with local-density approximations. Core-exchange polarization calculation for free alkali-metal atoms

H. Chermette, 1984 .

Acute aquatic toxicity of organic solvents modeled by QSARs

P. Marote, P. Mignon, C. Morell, 2016, Journal of Molecular Modeling.

Exploring the antioxidant activity of thiaflavan compounds: a quantum chemical study

H. Chermette, L. Merzoud, Douniazed Hannachi, 2021, New Journal of Chemistry.

Simulation of electron energy loss near-edge structure at the Al and N K edges and Al L(23) edge in cubic aluminium nitride.

M. Sennour, C. Esnouf, H. Chermette, 2004, Ultramicroscopy.

Electronic structure of the pseudo-one-dimensional superconductor Tl2Mo6Se6 according to SCF scattered-wave Xα computations

M. Potel, R. Chevrel, M. Sergent, 1982 .

Evaluation of the carbene hydride mechanism in the carbon-carbon bond formation process of alkane metathesis through a DFT study.

C. Copéret, Sandra Schinzel, H. Chermette, 2008, Journal of the American Chemical Society.

Introduction to the intuitive engineering of homogeneous and isotropic two-photon absorbent molecular materials

H. Chermette, R. Fortrie, 2005 .

Exchange coupling of paramagnetic ions in a polyoxometalate matrix: density functional study of diiron(III) substituted gamma-silicotungstates.

H. Chermette, S. Borshch, E. Zueva, 2004, Inorganic chemistry.

Quantitative structure-activity relationship to predict acute fish toxicity of organic solvents.

P. Marote, C. Cren-olivé, P. Mignon, 2013, Chemosphere.

SCF MS Xα determination of ionization energies and atomic populations of octaedral TiO-86 cluster

F. Michel-calendini, H. Chermette, P. Pertosa, 1979 .

Density functional theory study of some structural and energetic properties of small lithium clusters

Henry Chermette, H. Chermette, Georges Gardet, 1996 .

Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case

Jacques Weber, Tomasz Adam Wesolowski, Henry Chermette, 1996 .

Relativistic MS Xα calculations of the electronic structure and related properties of PtCl62

H. Chermette, A. Goursot, E. Penigault, 1983 .

Incidence of the relativistic corrections in electronic properties of 5d compounds: MS–Xα Calculations on hexachloroiridates (III and IV) and tungsten trioxide

H. Chermette, A. Goursot, E. Penigault, 1983 .

Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX8]4− type

H. Chermette, J. Krupa, C. Mehadji, 1992 .

Electronic structure of (Ag+)2 pairs in NaCl: A theoretical approach

H. Chermette, C. Pédrini, B. Atoussi, 1987 .

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory.

P. Geerlings, C. Morell, H. Chermette, 2015, Physical chemistry chemical physics : PCCP.

Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis

Henry Chermette, Walid Lamine, Salima Boughdiri, 2018, J. Comput. Chem..

Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism

P. Boulet, H. Chermette, C. Daul, 2001 .

Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study

C. Morell, H. Chermette, G. Hoffmann, 2023, International journal of molecular sciences.

Electronic structure calculations Bi4Ge3O12 with the MSXα method. Comparison with experimental data

H. Chermette, C. Pédrini, François Rogemond, 1990 .

Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists

H. Chermette, R. Fortrie, 2008 .

Two-photon absorption strength: a new tool for the quantification of two-photon absorption.

H. Chermette, R. Fortrie, 2006, The Journal of chemical physics.

Intramolecular interactions along the reaction path of keto-enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

A. Toro‐Labbé, H. Chermette, A. Hocquet, 2004 .

A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde

C. Morell, H. Chermette, A. K. Nacereddine, 2021, J. Comput. Chem..

Theoretical investigation on two different mechanisms of fulleropyrrolidine formation

H. Chermette, F. Moussa, S. Messaoudi, 2016, Theoretical Chemistry Accounts.

A computational approach of the selective free-radical bromination of 4,5-dimethyl-thiazole with N-bromosuccinimide

D. Peters, H. Chermette, H. Fillion, 2000 .

Understanding the mechanism and regio‐ and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3‐trifluoro‐1‐nitroprop‐1‐ene, within the molecular electron density theory

C. Morell, H. Chermette, Chafia Sobhi, 2023, J. Comput. Chem..

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results.

E. P. Fowe, H. Chermette, C. Daul, 2005, Physical chemistry chemical physics : PCCP.

Synthesis and Thermal Behavior of Heteroleptic γ‐Substituted Acetylacetonate‐Alkoxides of Titanium

H. Chermette, S. Daniele, Shashank Mishra, 2021 .

Predicting the activity of Methoxyphenol derivatives antioxidants: I. Structure and Reactivity of Methoxyphenol derivatives, a DFT approach

Z. Charifi, H. Baaziz, H. Chermette, 2023, Computational and Theoretical Chemistry.

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness.

C. Morell, H. Chermette, A. Grand, 2009, Physical Chemistry, Chemical Physics - PCCP.

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory.

P. Geerlings, C. Morell, H. Chermette, 2015, Physical chemistry chemical physics : PCCP.

Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO analysis and State Specific Dual Descriptors.

C. Morell, H. Chermette, L. Merzoud, 2019, The journal of physical chemistry. A.

Incidence of ferroelectric phase transitions on the electronic structure of potassium niobate

F. Michel-calendini, H. Chermette, 1981 .

Electronic structure of orthorhombic KNBO3 determined by the SCF-MS-XαMethod

F. Michel-calendini, H. Chermette, 1980 .

Finishing (off) the Klopman–Salem model: the importance of density polarization energy

H. Chermette, F. Guégan, Yanis Abid-Charef, 2023, Theoretical Chemistry Accounts.

Understanding Chemical Selectivity through Well Selected Excited States.

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

Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes.

J. Dutasta, H. Abdoul-Carime, H. Chermette, 2015, Physical chemistry chemical physics : PCCP.

Photochemical behaviour of propranolol in environmental waters: the hydroxylated photoproducts

A. Salvador, R. Faure, H. Chermette, 2012 .

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio.

L. Chibotaru, H. Chermette, S. Zein, 2009, The Journal of chemical physics.

Calculation of ionization potentials of small molecules: a comparative study of different methods.

H. Chermette, A. Dargelos, A. Chrostowska, 2005, The journal of physical chemistry. A.

Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications

P. Boulet, H. Chermette, Farid Salama, 2001 .

Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism.

C. Morell, H. Chermette, O. Ouamerali, 2018, Physical chemistry chemical physics : PCCP.

Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies

J. Chovelon, C. Corminboeuf, H. Chermette, 2003 .

Zwitterionic bifunctional stable zinc complexes as single catalysts for the valorization of CO2 into cyclic carbonates

H. Chermette, L. Christ, L. Merzoud, 2024, Molecular Catalysis.

Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.

J. Heully, H. Chermette, R. Chauvin, 2007, The journal of physical chemistry. A.