A. Boucekkine

发表

Selectivity of azine ligands toward lanthanide(III)/actinide(III) differentiation: a relativistic DFT based rationalization.

M. Ephritikhine, Abdellah Zaiter, Boudersa Amine, 2014, Inorganic chemistry.

Synthesis, structure, and photophysical properties of luminescent platinum(II) complexes containing cyclometalated 4-styryl-functionalized 2-phenylpyridine ligands.

V. Guerchais, Biaolin Yin, L. Toupet, 2006, Inorganic chemistry.

Electronic Structure and Magnetic Properties of Dioxo-Bridged Diuranium Complexes with Diamond-Core Structural Motifs: A Relativistic DFT Study.

K. Costuas, K. Meyer, L. Belkhiri, 2016, Inorganic chemistry.

f-Element Complexes

L. Belkhiri, A. Boucekkine, 2013 .

The electronic structure of the electron–reservoir complex CpFe(hexamethylbenzene) revisited: a regular metal-centered SOMO

J. Saillard, A. Boucekkine, Saida Bendjaballah, 2005 .

U(III)-CN versus U(IV)-NC coordination in tris(silylamide) complexes.

M. Ephritikhine, P. Thuéry, Y. Bouzidi, 2015, Inorganic chemistry.

U-CN versus Ce-NC coordination in trivalent complexes derived from M[N(SiMe3)2]3 (M = Ce, U).

M. Ephritikhine, P. Thuéry, Y. Bouzidi, 2014, Inorganic chemistry.

A “reverse interrupter”: the novel molecular design of a fluorescent photochromic DTE-based bipyridine

V. Guerchais, L. Toupet, J. Williams, 2009 .

Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate Ligand: Evidence for a Specific Covalent Binding Site in the Differentiation of Isostructural Lanthanide(III) and Actinide(III) Compounds

M. Ephritikhine, P. Thuéry, L. Belkhiri, 2008 .

Molecular conformation and methyl proton delocalization in triiodomesitylene: A combined density functional theory and single-crystal neutron diffraction study

M. Fernández‐Díaz, A. Boucekkine, O. Hernandez, 2002 .

How to drive imine–enamine tautomerism of pyronic derivatives of biological interest – A theoretical and experimental study of substituent and solvent effects

A. Boucekkine, Anissa Amar, H. Meghezzi, 2010 .

Anharmonic Computations Meet Experiments (IR, Raman, Neutron Diffraction) for Explaining the Behavior of 1,3,5-Tribromo-2,4,6-trimethylbenzene.

V. Barone, A. Moreac, C. Latouche, 2016, The journal of physical chemistry. A.

Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data

C. Katan, C. Latouche, A. Boucekkine, 2016, Journal of Molecular Modeling.

Nonlinear optical properties of intriguing Ru σ-acetylide complexes and the use of a photocrosslinked polymer as a springboard to obtain SHG active thin films.

C. Katan, G. Griffini, S. Turri, 2016, Dalton transactions.

Switching of excited states in cyclometalated platinum complexes incorporating pyridyl-acetylide ligands (Pt–CC–py): a combined experimental and theoretical study

V. Guerchais, C. Latouche, J. Williams, 2011 .

Palladium-catalyzed direct arylation of luminescent bis-cyclometalated iridium(III) complexes incorporating C^N- or O^O-coordinating thiophene-based ligands: an efficient method for color tuning.

M. Zaarour, Aurélien Planchat, V. Dorcet, 2013, Inorganic chemistry.

Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation

L. Belkhiri, A. Boucekkine, A. Kuznetsov, 2022, Structural Chemistry.

Fluorescence in rhoda- and iridacyclopentadienes neglecting the spin-orbit coupling of the heavy atom: the ligand dominates.

Andreas Steffen, D. Jacquemin, A. Beeby, 2014, Inorganic chemistry.

Density functional theory study of triphenyl phosphite: molecular flexibility and weak intermolecular hydrogen bonding.

A. Boucekkine, A. Hédoux, O. Hernandez, 2007, The journal of physical chemistry. A.

Electronic Absorption, Emission, and Two-Photon Absorption Properties of Some Extended 2,4,6-Triphenyl-1,3,5-Triazines

M. Blanchard‐Desce, O. Mongin, A. Boucekkine, 2022, Photochem.

Cyclometallated Pt(II) Complexes Containing a Functionalized Bis‐Urea Alkynyl Ligand: Probing Aggregation Mediated by Hydrogen Bonds versus Pt⋅⋅⋅Pt and π−π Interactions

L. Bouteiller, H. Amouri, A. Boucekkine, 2021, European Journal of Inorganic Chemistry.

Nitro End Groups: Remarkable Vibrational Reporters for Charge Transfer in the Excited States of Oligo(p-phenyleneethynylene)-Bridged Donor–Acceptor Dyads

O. Mongin, J. Kubicki, M. Humphrey, 2020, The Journal of Physical Chemistry C.

1,3,5-Triaryl-1,3,5-Triazinane-2,4,6-Trithiones: Synthesis, Electronic Structure and Linear Optical Properties

T. Roisnel, O. Mongin, M. Humphrey, 2020, Molecules.

Cyclometalated 4-Styryl-2-phenylpyridine Platinum(II) Acetylacetonate Complexes as Second-Order NLO Building Blocks for SHG Active Polymeric Films

V. Guerchais, C. Latouche, S. Tavazzi, 2013 .

A relativistic DFT study of cyclopentadienyl actinide complexes with no transition-metal analogues

L. Belkhiri, A. Boucekkine, M. Benyahia, 2006 .

The actinide–imide bonding revisited: A relativistic DFT study

L. Belkhiri, A. Boucekkine, R. Lissillour, 2005 .

Magnetic exchange coupling in imido bimetallic uranium(V) complexes. A relativistic DFT study

M. Ephritikhine, L. Belkhiri, A. Boucekkine, 2012 .

A density functional theory investigation of the polytopal rearrangements of nido square-based pyramidal clusters: the C3B2H5− case

J. Saillard, A. Boucekkine, Nabila Suad Lokbani-Azzouz, 2003 .

An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH − , BH, CH + and MgH − , AlH, SiH +

A. Boucekkine, M. N. Achour, R. Lissillour, 1996 .

Comparison of correlation effects from CI calculations including polarization or eccentric basis functions: BH, CH+, BeH− as test cases

J. Flament, G. Berthier, A. Boucekkine, 1988 .

Synthesis, structural studies, theoretical calculations, and linear and nonlinear optical properties of terpyridyl lanthanide complexes: new evidence for the contribution of f electrons to the NLO activity.

J. Zyss, J. Guégan, I. Ledoux, 2006, Journal of the American Chemical Society.

Synthesis, Electronic Structure and Linear Optical Properties

T. Roisnel, O. Mongin, M. Humphrey, 2020 .

Full finite perturbation calculations of NMR screening constants and higher order effects

G. Berthier, A. Boucekkine, M. N. Achour, 1988 .

Basis‐set effects on calculated molecular magnetic properties

G. Berthier, A. Boucekkine, G. Boucekkine-Yaker, 1984 .

Skeletal isomerism in mixed transition-metal/main-group closo clusters

J. Saillard, A. Boucekkine, S. Kahlal, 2005 .

Reassessment of the ground state reaction by quantum chemistry methods

G. Berthier, A. Boucekkine, M. N. Achour, 2001 .

Asymmetrical 1,3‐Bis(heteroazolyl)benzene Platinum Complexes with Tunable Second‐Order Non‐Linear Optical Properties

V. Guerchais, D. Jacquemin, A. Boucekkine, 2016 .

A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cp∗2UX2

M. Ephritikhine, L. Belkhiri, A. Boucekkine, 2010 .

Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study

M. Ephritikhine, Y. Bouzidi, L. Belkhiri, 2017 .

On the contribution of f electrons to the quadratic hyperpolarizability: the case of lanthanide terpyridyl complexes.

C. Katan, C. Latouche, A. Boucekkine, 2018, Physical chemistry chemical physics : PCCP.

Second-order NLO switches from molecules to polymer films based on photochromic cyclometalated platinum(II) complexes.

R. De Angelis, V. Guerchais, D. Jacquemin, 2014, Journal of the American Chemical Society.

Linear and nonlinear optical properties of cationic bipyridyl iridium(III) complexes: tunable and photoswitchable?

J. Zyss, V. Guerchais, I. Ledoux-Rak, 2011, Inorganic chemistry.

Discrete Ionic Complexes of Highly Isoselective Zirconocenes. Solution Dynamics, Trimethylaluminum Adducts, and Implications in Propylene Polymerization

T. Roisnel, J. Guégan, N. Marquet, 2016 .

Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study

M. Hochlaf, G. Chambaud, L. Belkhiri, 2020, Journal of Molecular Modeling.

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes.

B. le Guennic, L. Belkhiri, A. Boucekkine, 2019, Inorganic chemistry.

DFT Investigations of the Magnetic Properties of Actinide Complexes

B. le Guennic, L. Belkhiri, A. Boucekkine, 2019, Magnetochemistry.

Switching of reverse charge transfers for a rational design of an OFF-ON phosphorescent chemodosimeter of cyanide anions.

C. Latouche, A. Boucekkine, Jean-Luc Fillaut, 2013, Inorganic chemistry.

Azo-based iminopyridine ligands: synthesis, optical properties, theoretical calculations and complexation studies

Nabil Zouari, Abdou Boucekkine, Awatef Ayadi, 2015 .

C-H activation of 2,4,6-triphenylphosphinine: synthesis and characterization of the first homoleptic phosphinine-iridium(III) complex fac-[Ir(C^P)3].

M. Lutz, M. Hissler, C. Latouche, 2013, Inorganic chemistry.

A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes

Abdellah Zaiter, L. Belkhiri, A. Boucekkine, 2012, Theoretical Chemistry Accounts.

Rhenium complexes bearing phosphole-pyridine chelates: simple molecules with large chiroptical properties.

M. Hissler, C. Latouche, R. Réau, 2012, Chemical communications.

Lanthanide(III) and actinide(III) complexes [M(BH4)2 (THF)5][BPh4] and [M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): synthesis, crystal structure, and density functional theory investigation of the covalent contribution to metal-borohydride bonding.

M. Ephritikhine, C. Villiers, P. Thuéry, 2009, Inorganic chemistry.

DFT study of NLO properties of boroxine based octupolar molecules

C. Katan, M. Blanchard‐Desce, A. Boucekkine, 2008 .

Improved transparency-nonlinearity trade-off with boroxine-based octupolar molecules

Claudine Katan, Olivier Mongin, Mireille H. Blanchard-Desce, 2004, SPIE Optics + Photonics.

Synthesis, crystal structures, linear and nonlinear optical properties, and theoretical studies of (p-R-phenyl)-, (p-R-phenylethynyl)-, and (E)-[2-(p-R-phenyl)ethenyl]dimesitylboranes and related compounds.

Christopher D. Entwistle, J. Howard, W. Wong, 2006, Chemistry.

Theoretical investigation of the reactivity of bispentamethylcyclopentadienyl uranium(IV) bisthiolate complexes with the heteroallene molecules CS2 and CO2

M. Ephritikhine, Ludovic Castro, A. Boucekkine, 2019, Journal of Organometallic Chemistry.

Modulation of emission properties of phosphine-sulfonate ligand containing copper complexes: playing with solvato-, thermo-, and mechanochromism.

V. Dorcet, T. Roisnel, C. Latouche, 2019, Dalton transactions.

Photoisomerisation in Aminoazobenzene-Substituted Ruthenium(II) Tris(bipyridine) Complexes: Influence of the Conjugation Pathway.

C. Katan, J. Malval, A. Boucekkine, 2015, Chemistry.

Insights into the Optical Properties of Triarylboranes with Strongly Electron‐Accepting Bis(fluoromesityl)boryl Groups: when Theory Meets Experiment

C. Latouche, A. Boucekkine, J. Halet, 2019, ChemPhotoChem.

Syntheses, structures, two-photon absorption cross-sections and computed second hyperpolarisabilities of quadrupolar A–π–A systems containing E-dimesitylborylethenyl acceptors

Christopher D. Entwistle, J. Howard, W. Wong, 2009 .

Azobased iminopyridine ligands and their rhenium metal complexes: Syntheses, spectroscopic, trans-cis photoisomerization and theoretical studies

A. Boucekkine, Jean-Luc Fillaut, A. El-Ghayoury, 2019, Journal of Photochemistry and Photobiology A: Chemistry.

Molecular model of CENS piperidine β-CD inclusion complex: DFT study

A. Boucekkine, M. Abdaoui, D. Khatmi, 2009 .

Methyl Viologens of Bis‐(4’‐Pyridylethynyl)Arenes – Structures, Photophysical and Electrochemical Studies, and their Potential Application in Biology

I. Piantanida, K. Müller‐Buschbaum, M. Moos, 2022, Chemistry.

Au-Au chemical bonding induced by UV irradiation of dinuclear gold(I) complexes: a computational study with experimental evidence.

C. Latouche, Chenwei Liu, J. Saillard, 2014, Physical chemistry chemical physics : PCCP.

Structure and spectroscopic properties of gold(I) diselenophosph(in)ate complexes: a joint experimental and theoretical study.

C. Latouche, J. Saillard, Yu-Chen Lee, 2012, Inorganic chemistry.

Skeletal Isomerism in Mixed Transition-Metal (M)/Main-Group (E) Clusters Exhibiting an Octahedral M4E2 Core

J. Saillard, A. Boucekkine, J. Halet, 2003 .

Experimental and theoretical studies of quadrupolar oligothiophene-cored chromophores containing dimesitylboryl moieties as π-accepting end-groups: syntheses, structures, fluorescence, and one- and two-photon absorption.

Robert M. Edkins, J. Howard, C. Katan, 2014, Chemistry.

Linear and nonlinear optical properties of tris-cyclometalated phenylpyridine Ir(III) complexes incorporating π-conjugated substituents.

J. Zyss, M. Zaarour, V. Guerchais, 2013, Inorganic chemistry.

Contrasted photochromic and luminescent properties in dinuclear Pt(ii) complexes linked through a central dithienylethene unit.

Yifan Zhu, V. Guerchais, D. Jacquemin, 2016, Chemical communications.

Density functional theory investigation of the redox properties of tricyclopentadienyl- and phospholyluranium(IV) chloride complexes.

M. Ephritikhine, A. Boucekkine, Y. Mani, 2012, Inorganic chemistry.

Synthesis, photophysics and molecular structures of luminescent 2,5-bis(phenylethynyl)thiophenes (BPETs)

S. Rutter, J. Howard, A. Beeby, 2007 .

Structural Diversity Within the Series of 68-Electron M4LnE2 (L = 2-Electron Ligand; M = Fe, Ru, Os, Co; E = CH, N, P, NR, PR, S) Organometallic Clusters: A Theoretical Investigation

J. Saillard, A. Boucekkine, S. Kahlal, 2012, Journal of Cluster Science.

Aggregation effect on the luminescence properties of phenylbipyridine Pt(II) acetylide complexes. A theoretical prediction with experimental evidence.

V. Guerchais, D. Jacquemin, A. Boucekkine, 2014, The journal of physical chemistry. A.

Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex.

V. Guerchais, D. Jacquemin, M. Akita, 2012, Chemical communications.

Tunable double photochromism of a family of bis-DTE bipyridine ligands and their dipolar Zn complexes.

V. Guerchais, A. Boucekkine, K. Nakatani, 2012, Physical chemistry chemical physics : PCCP.

Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation, experimental and theoretical studies on their photoreactivity.

V. Guerchais, D. Jacquemin, A. Boucekkine, 2013, Chemical communications.

The first hexadithienylethene-substituted tris(bipyridine)metal complexes as quadratic NLO photoswitches: combined experimental and DFT studies.

V. Guerchais, D. Jacquemin, I. Ledoux, 2013, Chemistry.

Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohydride complexes: Experimental and DFT studies

M. Ephritikhine, L. Belkhiri, A. Boucekkine, 2010 .

Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study

A. Boucekkine, Aziz Elkechai, F. Talbi, 2014, Journal of Molecular Modeling.

A DFT and experimental investigation of the electron affinity of the triscyclopentadienyl uranium complexes Cp3UX.

M. Ephritikhine, L. Belkhiri, A. Boucekkine, 2009, Dalton transactions.

DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)

C. Daul, A. Boucekkine, F. Talbi, 2018, Computational and Theoretical Chemistry.

Redox Properties of Monocyclooctatetraenyl Uranium(IV) and (V) Complexes: Experimental and Relativistic DFT Studies

M. Ephritikhine, A. Boucekkine, J. Berthet, 2017 .

Investigation of the Dithiolene Ligand Conformation in Analogous U(IV)/U(V) Complexes: X-ray Diffraction and Density Functional Theory Analysis of the U···(C=C) Interaction

M. Ephritikhine, P. Thuéry, L. Belkhiri, 2006 .

New cyclic oligothiophenes and their co-oligomers derivatives of molecular engineering interest

A. Boucekkine, M. Benmensour, S. Djennane-bousmaha, 2014 .

Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects

E. Fritsch, C. Latouche, A. Boucekkine, 2017, Theoretical Chemistry Accounts.

Triaryl-1,3,5-triazinane-2,4,6-triones (isocyanurates) peripherally functionalized by donor groups: synthesis and study of their linear and nonlinear optical properties.

Thierry Roisnel, Abdou Boucekkine, Mireille Blanchard-Desce, 2012, Chemistry.

Functionalized styryl iridium(III) complexes as active second-order NLO chromophores and building blocks for SHG polymeric films

V. Guerchais, C. Latouche, A. Boucekkine, 2014 .

Donor-substituted triaryl-1,3,5-triazinanes-2,4,6-triones: octupolar NLO-phores with a remarkable transparency–nonlinearity trade-off

Anu Singh, Thierry Roisnel, Abdou Boucekkine, 2011 .

DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)Cn-2S)+ (n = 3-8)

A. Boucekkine, M. Benmensour, S. Djennane-bousmaha, 2014, Journal of Molecular Modeling.

CNDO calculation of the diamagnetic susceptibilities of cyclic conjugated molecules

A. Boucekkine, 1980 .

A DFT study of the tautomeric equilibria of substituted pyridone-like derivatives: sulphur versus oxygen and imino effect

A. Boucekkine, H. Meghezzi, Abdelkader Ladjarafi, 2004 .

Symmetry breakings in a metal organic framework with a confined guest

A. Ghoufi, E. Collet, J. Mevellec, 2020, Physical Review B.

Triarylisocyanurate-Based Fluorescent Two-Photon Absorbers.

M. Samoć, K. Matczyszyn, M. Blanchard‐Desce, 2020, ChemPlusChem.

DFT study of two-photon absorption of octupolar molecules

O. Mongin, A. Boucekkine, F. Paul, 2019, Theoretical Chemistry accounts.

Diphenylamino-substituted tristyryl vs. triphenyl isocyanurates: improved conjugation has minimal impact on two-photon absorption

M. Blanchard‐Desce, T. Roisnel, O. Mongin, 2018 .

Phases II and IV of 1,3,5-trichloro-2,4,6-trimethylbenzene: Ab initio crystal structure determination by high‐resolution powder diffraction

K. Knight, A. Boucekkine, W. Paulus, 2006 .

Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods

Alberto Del Rio, Abdou Boucekkine, Jean Meinnel, 2003, J. Comput. Chem..

Computational study of the addition of molecular oxygen to benzene

A. Cartier, A. Boucekkine, F. Cheikh, 1997 .

Electronic properties of inorganic benzenes

G. Berthier, A. Boucekkine, D. Hammoutène, 1995 .

The semiempirical challenge for the calculation of molecular hyperpolarizabilities

G. Berthier, A. Boucekkine, D. Hammoutène, 1993 .

Hyperpolarizabilities of substituted benzene molecules: MNDO calculations

G. Berthier, A. Boucekkine, D. Hammoutène, 1992 .

A PM3 versus AM1 and RHF versus UHF study of the radical reactivity of vinyl monomers

A. Boucekkine, R. Lissillour, S. Djennane-bousmaha, 1994 .

DFT and QSAR investigations of substituent effects in pyrazolooxazine derivatives: Activity prediction

B. Nedjar-Kolli, A. Boucekkine, Anissa Amar, 2019, Journal of Theoretical and Computational Chemistry.

Linear and Nonlinear Optical Properties of Quadrupolar Bithiophenes and Cyclopentadithiophenes as Fluorescent Oxygen Photosensitizers

M. Blanchard‐Desce, C. Latouche, O. Mongin, 2023, Photochem.

Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d-5f-3d Case.

B. le Guennic, M. Ephritikhine, R. Maurice, 2023, The journal of physical chemistry. A.

New Insights into the Reactivity of the Triscyclopentadienyl Monothiolate Uranium(IV) Complexes: CS2 and CO2 Insertion and Redox Properties. A DFT Theoretical Approach

M. Ephritikhine, A. Boucekkine, Anissa Amar, 2023, Journal of Organometallic Chemistry.

Influence of the entropic terms on the tautomeric equilibria of hydroxypyrones

A. Boucekkine, H. Meghezzi, 1992 .

Two-Photon Absorption Cooperative Effects within Multi-Dipolar Ruthenium Complexes: The Decisive Influence of Charge Transfers

O. Soppera, J. Malval, Nicolas Durand, 2022, Molecules.

Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands.

V. Barone, J. Malval, C. Latouche, 2015, Dalton transactions.

Vibrational spectroscopy and DFT calculations of 1,3-dibromo-2,4,6-trimethylbenzene: Anharmonicity, coupling and methyl group tunneling

S. Parker, A. Boucekkine, A. Boudjada, 2013 .

Protonation of aminopyrone: A four centers problem, CNDO/2 versus MNDO study

M. Hamdi, A. Boucekkine, H. Meghezzi, 1983 .

Zinc and copper complexes of stilbene iminopyridine ligands with η2-Olefin binding mode

A. Boucekkine, A. El-Ghayoury, Y. Cheret, 2018 .

Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure–property investigation

A. Boucekkine, J. Halet, F. Paul, 2021 .

Second Order Static Hyperpolarizabilities of Insaturated Polymers

A. Boucekkine, D. Hammoutène, G. Boucekkine, 1996 .

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals

G. Berthier, A. Boucekkine, M. Zaucer, 1983 .

Cyclometalated platinum(II) with ethynyl-linked azobenzene ligands: an original switching mode.

T. Roisnel, C. Latouche, A. Boucekkine, 2013, Dalton transactions.

C F bond breaking by bare actinide monocations in the gas phase: a relativistic DFT study

A. Boucekkine, F. Talbi, Aziz Elkechai, 2017 .

Effects of the metal center and substituting groups on the linear and nonlinear optical properties of substituted styryl-bipyridine metal(II) dichloride complexes: DFT and TDDFT computational investigations and harmonic light scattering measurements.

I. Ledoux, O. Maury, A. Boucekkine, 2010, The journal of physical chemistry. A.

Aggregation effect on the luminescence properties of phenylbipyridine Pt(II) acetylide complexes. A theoretical prediction with experimental evidence.

V. Guerchais, D. Jacquemin, A. Boucekkine, 2014, The journal of physical chemistry. A.

DFT study of conjugated biheterocyclic oligomers exhibiting a very low HOMO–LUMO energy gap

A. Boucekkine, H. Aouchiche, S. Djennane, 2004 .

Photoisomerisation in Aminoazobenzene-Substituted Ruthenium(II) Tris(bipyridine) Complexes: Influence of the Conjugation Pathway.

C. Katan, J. Malval, A. Boucekkine, 2015, Chemistry.

Competing stacking modes in crystals of trihalogeno-trimethyl-benzene: Theory meets experiment

F. Barrière, O. Jeannin, A. Boucekkine, 2019, Journal of Crystal Growth.

Syntheses, structures, two-photon absorption cross-sections and computed second hyperpolarisabilities of quadrupolar A–π–A systems containing E-dimesitylborylethenyl acceptors

Christopher D. Entwistle, Andreas Steffen, J. Howard, 2009 .

Density functional theory investigations of the homoleptic tris(dithiolene) complexes [M(dddt)(3)](-q) (q = 3, 2 ; M = Nd(3+) and U(3+/4+)) related to lanthanide(III)/actinide(III) differentiation.

M. Ephritikhine, L. Belkhiri, A. Boucekkine, 2010, Inorganic Chemistry.