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"Elaboration of quantum chemical procedures for determining the properties responsible for optical, electrical, and magnetic phenomena of molecular and polymer systems in gas and condensed phases ".
B. S. Thesis (1989) :
Theoretical Study of the Evolution of Electronic Properties, Polarizabilities and Hyperpolarizabilities, in Homologous Series of Model Compounds.
Ph.D. Thesis (1992) :
Elaboration of Quantum Chemistry Procedures to Evaluate the Polarizabilities of Stereoregular Polymers.
Thesis of "Agrégation de l'Enseignement Supérieur" (2001) :
Elaboration of Quantum Chemistry Methods for the Evaluation of Vibrational Hyperpolarizabilities - Consequences for Nonlinear Optics.
J.M. André, D.H. Mosley, M.C. André, B. Champagne, E. Clementi, J.G. Fripiat, L. Leherte, L. Pisani, D.P. Vercauteren, and M. Vra ko
- Exploring Aspects of Computational Chemistry. Concepts, [PUN, Namur (Belgium), 1997], 252 pp.
J.M. André, D.H. Mosley, M.C. André, B. Champagne, E. Clementi, J.G. Fripiat, L. Leherte, L. Pisani, D.P. Vercauteren, and M. Vra ko
- Exploring Aspects of Computational Chemistry. Exercises, [PUN, Namur (Belgium), 1997], 431 pp.
1995-1999
Nonlinear Optical Properties of Quasilinear Conjugated Oligomers/polymers Int. Rev. Phys. Chem. 16, 389-420 (1997).
Vibrational Second Hyperpolarizability of CH4-nFn Molecules with n = 0-4, J. Chem. Phys. 109, 10594-10602 (1998).
Major Intermolecular Effects on Nonlinear Electrical Response in a Hexatriene Model of Solid State Polyacetylene, Chem. Phys. Lett. 305, 132-138 (1999)
Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains, Phys. Rev. Lett. 83, 694-697 (1999).
2000-2004
Electric Field Simulation of Substituents in Donor-Acceptor Polyenes: A Comparison with ab initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities, J. Am. Chem. Soc. 113, 8007-8012 (2000).
Determination of Vibrational Polarizabilities and Hyperpolarizabilities using Field Induced Coordinates, J. Chem. Phys. 122, 5203-5213 (2000).
Three-Wave Mixing in Chiral Liquids, Phys. Rev. Lett. 85, 4253-4256 (2000).
Theoretical Aspects of Conjugated Organic Molecules and Polymers for NLO devices, in Handbook of Advanced Electronic and Photonic Materials, edited by H.S. Nalwa (Academic Press, San Diego, 2001), Vol. 9, Chap. 2, 63-126.
Time-Dependent Density Functional Theory Simulation of UV/visible Absorption Spectra of Zirconocene Catalysts, Chem. Phys. Lett. 354, 449-457 (2002).
Integral Algorithm and Density Matrix Integration Scheme for ab initio Band Structure Calculations on Polymeric Systems, J. Comput. Chem. 23, 1430-1444 (2002).
Calculations of Nonlinear Optical Properties for the Solid State, Adv. Chem. Phys. 126, 41-92 (2003).
Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shifts, Org. Biomol. Chem. 1, 3839-3844 (2003).
Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral pi-conjugated system, J. Phys. Chem. A 108, 4105-4111 (2004).
Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses, CHEMPHYSCHEM 5, 1438-1442 (2004).
Polarization effects on the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study, J. Chem. Phys. 121, 4705-4710 (2004).
Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxide (POM) crystal, J. Chem. Phys. 121, 7390-7400 (2004).
Orientation of Thiophenol Adsorbed on Silver Determined by Nonlinear Vibrational Spectroscopy of the Carbon Skeleton, J. Phys. Chem. B 108, 16135-16138 (2004).
2005-present
Ab Initio Polymer Quantum Theory, in Molecular Simulation Methods for Predicting Polymer Properties, edited by V. Galiatsatos (Wiley & Sons, New York, 2005), 1-46.
TDHF schemes for evaluating the dipole-quadrupole polarizability and its geometry derivatives, J. Chem. Theory Comput. 1, 444-452 (2005).
DFT (Hyper)polarizabilities of push-pull pi-conjugated systems. Treatment of exact exchange and role of correlation, J. Chem. Phys. 123, 014319 (2005).
Density Functional Theory Investigation of the Stereochemistry Effects on 1H and 13C NMR Chemical Shifts of Poly(vinyl chloride) Oligomers, Chem. Phys. Lett. 411, 207-213 (2005).
Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model, Phys. Chem. Chem. Phys. 7, 3284 - 3289 (2005).
Facile Synthesis and Characterization of Naphthidines as a New Class of Highly Nonplanar Electron Donors Giving Robust Radical Cations, J. Org. Chem. 71, 1351-1361 (2006).
Second Hyperpolarizabilities of Bisimidazole and Bistriazole Benzenes : Diradical Character and Spin State Dependences, J. Phys. Chem. A 110, 4238-4243 (2006).
Acidoswitchable NLO-phores : benzimidazolo[2,3-b]oxazolidines, J. Phys. Chem. B 110, 10672-10682 (2006).
TDDFT Investigation of the Optical Properties of Cyanine Dyes, Chem. Phys. Lett. 425, 105-109 (2006).
Alternative Sum-Over-States expressions for the first hyperpolarizability of push-pull pi-conjugated systems, J. Chem. Phys. 125, 024101 (7 pages) (2006).
Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes, J. Chem. Phys. 125, 144309 (2006).
Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains, Chem. Phys. Chem. 7, 2366-2376 (2006).
Theoretical Investigation of the Second-Order Nonlinear Optical Properties of Helical Pyridine-Pyrimidine Oligomers, Chem. Eur. J. 12, 8687-8695 (2006).
Theoretical Investigation of the EPR Hyperfine Coupling Constants in Amino Derivatives, PCCP 9, 828-836 (2007).
Theoretical Design of Sulfinate-Based Ferroelectric Liquid Crystals Displaying Second-Order Nonlinear Optical Properties, Chem. Phys. Lett. 440, 116-120 (2007)
Enhancement of the Third-Order Nonlinear Optical Properties of Symmetric Diradical Systems: Relation with the Magnetic Interaction, Phys. Rev. Lett. 99, 033001 (2007).
Assessment of Time-Dependent Density Functional Schemes for Computing the Oscillator Strengths of Benzene, Phenol, Aniline, and Fluorobenzene, J. Chem. Phys. 127, 084103 (2007).
Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems, J. Chem. Theor. Comput. 3, 1699-1707 (2007)
Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents, J. Chem. Phys. 127, 164507 (2007).
Circular dichroism of helical structures using semiempirical methods, J. Chem. Phys. 127, 204101 (2007).
An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra, J. Chem. Phys. 127, 204105 (2007).
trong two-photon circular dichroism of in helicenes : a theoretical investigation, J. Chem. Theor. Comput. 4, 457-467 (2008).
Calculation of electric dipole (hyper)polarizabilities by the long-range-correction scheme in density functional theory. Polydiacetylene/Polybutatriene oligomers, J. Chem. Phys. 128, 114108 (2008).
In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches, PCCP 9, 6223-6332 (2008).
Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory: Vibronic and Solvent Effects, J. Phys. Chem. A 112, 3215-3223 (2008).
Theoretical and Experimental Investigation of Electric Field Induced Second Harmonic Generation in Tetrathia[7]helicenes, J. Phys. Chem. C 112, 7900-7907 (2008).
Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power, J. Chem. Phys. 128, 244107 (2008).
Second-harmonic generation in GFP-like proteins, J. Am. Chem. Soc. 130, 15713-15719 (2008).
A Joined Theoretical-Experimental Investigation on the 1H and 13C NMR Signatures of Defects in Poly(vinyl chloride), J. Phys. Chem. B 112, 14804-14818 (2008).
Multi-Addressable Molecular Switches with Large Nonlinear Optical Contrast, Chem. Eur. J. 15, 2560-2571 (2009).
Conformation-controlled Networking of H-bonded Assemblies on Surfaces, Chem. Commun 3525-3527 (2009).
Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: Application to p-nitrothiophenol and 2,4-dinitroaniline, ChemPhysChem 10, 2132-2142 (2009).
Remarkable Two-Photon Absorption in Open-Shell Singlet Systems, J. Chem. Phys. 131, 114316 (2009).
Multimode simulation of dimer absorption spectra and exciton coupling energies from first principle calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer, J. Chem. Phys. 131, 154302 (2009).
Investigation of the resonance Raman spectra and excitation profiles of a monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time dependent density functional theory, J. Phys. Chem. 114, 511-520 (2010).
Last modifications: January 2010 -
