Publications
Theses
Book Chapters
Research articles
Conference proceedings
Theses
F. Castet
PhD Thesis
Modélisation des mécanismes de transfert de charge dans les conducteurs organiques
Développement et application d'une méthode Valence Bond / Hartree-Fock,
Université Bordeaux I, 1999.
F. Castet
Accreditation to supervise researches
Modélisation des propriétés électroniques et optiques de structures moléculaires et supramoléculaires.
Université Bordeaux I, 2009.
Book Chapters
M. Guillaume, B. Champagne, F. Castet, L. Ducasse
Electronic and Nonlinear optical properties of 3-Methyl-4-Nitroaniline Clusters.
in Computational chemistry, Reviews of current trends, Vol. VIII, Ed. J. Leszczynski, World Scientific Publishing, 2003.
Research Articles
1) F. Castet, A. Fritsch, L. Ducasse
Determination of the coulombic interaction parameters of the extended Hubbard model in organic conductors.
J. Phys. I, 1996, 6, 583.
2) F. Castet, L. Ducasse, A. Fritsch
A Valence-Bond/Hartree-Fock method to determine the Hubbard transfer integrals in organic conductors.
Chem. Phys. 1998, 232, 37.
3) F. Castet, L. Ducasse, A. Fritsch
Anion-cation induction coupling in organic conductors.
J. Chem. Phys. 2000, 112, 10625.
4) F. Castet, B. Champagne
A Simple Scheme to Evaluate Crystal Nonlinear Susceptibilities : A Semi-Empirical AM1 Model Investigation of 3-methyl-4-nitroaniline Crystal.
J. Phys. Chem. A 2001, 105, 1366.
5) D. Le Pévelen, J. Gaultier, Y. Barrans, D. Chasseau, F. Castet, L. Ducasse
Temperature and pressure dependences of the crystal structure of the organic superconductor (TMTSF)2ClO4.
European Phys. Journal B, 2001, 19 363.
6) G. Brunaud, F. Castet, A. Fritsch, M. Kreissler, L. Ducasse
Electron Interactions between Nucleoside Pairs in Canonical B-DNA. I. Transfer Integrals.
J. Phys. Chem. B, 2001, 105, 12665.
7) M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse
Electronic Excitations and First Hyperpolarizability of 3-Methyl-4-Nitroaniline Clusters.
Int. J. Quant. Chem., 2002, 90, 1378.
8) G. Brunaud, F. Castet, A. Fritsch, L. Ducasse
An effective Hamiltonian for hole transfer along B-DNA strands.
Phys. Chem. Chem. Phys. 2002, 4, 6072.
9) G. Brunaud, F. Castet, A. Fritsch, L. Ducasse
Parametrization of an effective correlated Hamiltonian for hole transfer in large DNA strands.
Phys. Chem. Chem. Phys. 2003, 5, 2104.
10) M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse
Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal
J. Chem. Phys. 2004, 121, 7390.
11) L. Sanguinet, J.L. Pozzo, V. Rodriguez, F. Adamietz, F. Castet, L. Ducasse, B. Champagne
Acido- and photo-triggered NLO properties enhancement
J. Phys. Chem. B, 2005, 109, 11139.
12) F. Castet, A. Fritsch, L. Ducasse
From organic superconductors to DNA: a fragment orbital-based model
Int. J. Quant. Chem. 2006, 106, 734.
13) P. d’Antuono, A. Fritsch, L. Ducasse, F. Castet, P. James, Y. Landais
Theoretical Study of Free-Radical-mediated 5-Exo-Trig Cyclizations of Chiral 3-substituted Hepta-1,6-dienes
J. Phys. Chem. A, 2006, 110, 3714.
14) L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, F. Castet, L. Ducasse, E. Maury, J. Soulié, F. Mançois, F. Adamietz, V. Rodriguez
Acidoswitchable NLO-Phores: Benzimidazolo[2,3-B]Oxazolidines
J. Phys. Chem. B, 2006, 110, 10672.
15) F. Mançois, V. Rodriguez, , J.-L. Pozzo, B. Champagne, F. Castet
Theoretical design of molecular photo- and acido-triggered non-linear optical switches
Chem. Phys. Lett. 2006, 427, 153.
16) F.L. Gu , M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, Y. Aoki
Elongation Method and Supermolecule Approach for the Calculation of Nonlinear Susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline Crystals
Journal of Computational Methods in Sciences and Engineering, 2006, 6, 171.
17) E. Botek, F. Castet, B. Champagne,
Theoretical Investigation of the Second-Order Nonlinear Optical Properties of Helical Pyridine-Pyrimidine Oligomers
Chem. Eur. J. 2006, 12, 8687.
18) J. Gagnepain, F. Castet, S. Quideau
Total Synthesis of (+)-Aquaticol by Biomimetic Phenol Dearomatization: Double Diastereofacial Differentiation in the Diels–Alder Dimerization of Orthoquinols with a C2-Symmetric Transition State
Angew. Chem. int. Ed. 2007, 46, 1533. Corrigendum 2008, 47, 628.
19) J. Gagnepain, R. Méreau, D. Dejugnac, J.-M. Léger, F. Castet, D. Deffieux, L. Pouységu, S. Quideau
Regio- and Stereoselectivities in Diels–Alder Cyclodimerizations of Orthoquinonoid Cyclohexa-2,4-dienones
Tetrahedron, 2007, 63, 6493.
20) L. Ducasse, F. Castet, A. Fritsch, I. Huc, T. Buffeteau
DFT calculations and vibrational circular dichroism of aromatic foldamers
J. Phys. Chem. A, 2007, 111, 5092.
21) F. Mancois, L. Sanguinet, J.-L. Pozzo, M. Guillaume, B. Champagne, V. Rodriguez, F. Adamietz, L. Ducasse, F. Castet
Acido-Triggered Nonlinear Optical Switches: Benzazolo-oxazolidines
J. Phys. Chem. B. 2007, 111, 9795.
22) M. Guillaume, B. Champagne, N. Markova, V. Enchev, F. Castet
Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto-Enol Equilibria of Salicylideneanilines
J. Phys. Chem. A. 2007, 111, 9914.
23) L. Chabaud,Y. Landais, P. Renaud,F. Robert, F. Castet, M. Lucarini, K. Schenk
Carboazidation of Chiral Allylsilanes. Experimental and Theoretical Investigations
Chem. Eur. J. 2008, 14, 2744.
24) F. Castet, P. Aurel, A. Fritsch, L. Ducasse, D. Liotard, M. Linares, J. Cornil, D. Beljonne
Electronic polarization effects on charge carriers in anthracene: A Valence Bond study
Phys. Rev. B 2008, 77, 115210.
25) A. Plaquet, M. Guillaume, B. Champagne, L. Rougier, F. Mançois, V. Rodriguez, J.-L. Pozzo, L. Ducasse, F. Castet
Ab initio and Experimental Investigation on the Second-Order Nonlinear Optical Responses in the Keto-Enol Equilibrium of Anil Derivatives
J. Phys. Chem. C 2008, 112, 5638.
26) A. Plaquet, M. Guillaume, B. Champagne, F. Castet, L. Ducasse, J.-L. Pozzo, V. Rodriguez
In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches
Phys. Chem. Chem. Phys. 2008, 10, 6223.
27) F. Mançois, J.-L. Pozzo, J. Pan, F. Adamietz, V. Rodriguez, L. Ducasse, F. Castet, A. Plaquet, B. Champagne,
Two-Way Molecular Switches with Large Nonlinear Optical Contrast
Chem. Eur. J., 2009, 15, 2560.
28) A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez, J.-L. Pozzo
Theoretical Investigation of the Dynamic First Hyperpolarizability of DHA-VHF Molecular Switches
New J. Chem. 2009, 33, 1349.
29) R. Méreau, F. Castet, E. Botek, B. Champagne
Effect of the Dynamical Disorder on the Second-Order Nonlinear Optical Responses of Helicity-Encoded Polymer Strands
J. Phys. Chem. A (Letter) 2009, 113, 6552.
30) N. G. Martinelli, M. Savini, L. Muccioli, Y. Olivier, F. Castet, C. Zannoni, D. Beljonne, J. Cornil
Modeling Polymer Dielectric/Pentacene Interfaces: On the Role of Electrostatic Energy Disorder on Charge Carrier Mobility
Adv. Funct. Mat. 2009, 19, 3254.
31) S. Verlaak, D. Beljonne, D. Cheyns, C. Rolin, M. Linares, F. Castet, J. Cornil, and P. Heremans
Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C60 Heterojunctions
Adv. Funct. Mat. 2009, 19, 3809.
32) M. Linares, D. Beljonne, J. Cornil, K. Lancaster, J.L. Brédas, S. Verlaak, A. Mityashin, P. Heremans, A. Fuchs, C. Lennartz, J. Idé, R. Méreau, P. Aurel, L. Ducasse, F. Castet
On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study,
J. Phys. Chem. C, 2010, 114, 3215.
33) R. Méreau, P. d’Antuono, F. Castet, G. Rouquet, F. Robert, Y. Landais
Fragmentation of β-Silyl Radicals. A Computational Study
Organometallics 2010, 29, 2406.
34) E. Bogdan, A. Plaquet, L. Antonov, V. Rodriguez, L. Ducasse, B. Champagne, F. Castet
Solvent effects on the Second-Order Nonlinear Optical Responses in the Keto-Enol Equilibrium of a Hydroxynaphtaldehyde Derivative
J. Phys. Chem. C, 2010, 114, 12760.
35) E. Bogdan, L. Rougier, L. Ducasse, B. Champagne, F. Castet
Nonlinear Optical Properties of Flavylium Salts: A Quantum Chemical Study
J. Phys. Chem. A, 2010, 114, 8474.
36) N. G. Martinelli, J. Idé, R. S. Sánchez-Carrera, V. Coropceanu, J.L. Bré́das, L. Ducasse, F. Castet, J. Cornil, D. Beljonne
Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals
J. Phys. Chem. C, 2010, 114, 20678.
37) D. Beljonne, J. Cornil, L. Muccioli, C. Zannoni, J.L. Bré́das, F. Castet,
Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices
Chem. Mater. 2011, 23, 591.
38) J. Idé́, R. Mé́reau, L. Ducasse, F. Castet, Y. Olivier, N. Martinelli, J. Cornil, D. Beljonne
Supramolecular Organization and Charge Transport Properties of Self-Assembled pi–pi Stacks of Perylene Diimide Dyes
J. Phys. Chem. B. 2011, 115, 5593.
39) C. Olivier, F. Sauvage, L. Ducasse, F. Castet, M. Grätzel, T. Toupance
Fine-Tuning of Triarylamine-Based Photosensitizers for Dye-Sensitized Solar Cells
Chem. Sus. Chem. 2011, 4, 731.
40) A. Plaquet, B. Champagne, J. Kulhánek, F. Bures, E. Bogdan, F. Castet, L. Ducasse, V. Rodriguez
Effects of the nature and length of the pi-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms
Chem. Phys. Chem. 2011, 12, 3245.
41) T. Minami, M. Nakano, F. Castet
Nonempirically Tuned Long Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex
J. Phys. Chem. Letters 2011, 2, 1725.
42) A. Sé́gerie, F. Castet, M. B. Kanoun, A. Plaquet, V. Lié́geois, B. Champagne
NLO switching behavior in the solid state: a theoretical investigation on anils
Chem. Mater. 2011, 23, 3993.
43) G. Rouquet, F. Robert, R. Méreau, F. Castet, Y. Landais
Allylsilanes in “Tin-free” Oximation, Alkenylation, and Allylation of Alkyl Halides
Chem. Eur. J. 2011, 17, 13904.
44) S. D. Rodríguez, D. L. Bernik, R. Méreau, F. Castet, B. Champagne, E. Botek
Amylose –vanillin complexation assessed by a joint experimental and theoretical analysis
J. Phys. Chem. C, 2011, 115, 23315.
45) S. Nénon, R. Méreau, S. Salman, F. Castet, T. Van Regemorter, S. Clima, D. Beljonne, J. Cornil
Structural and Electronic Properties of the TTF/ZnO(10-10) Interface: Insights From Modeling
J. Phys. Chem. Letters, 2012, 3, 58.
46) G. Rouquet, F. Robert, R. Méreau, F. Castet, P. Renaud, Y. Landais
Silyl-boranes – New Sources of Silyl Radicals for Chain Transfer Reactions
Chem. Eur. J. 2012, 18, 940.
47) F. Castet, E. Bogdan, A. Plaquet, L. Ducasse, B. Champagne, V. Rodriguez
Reference Molecules for Nonlinear Optics: A Joint Experimental and Theoretical Investigation
J. Chem. Phys, 2012, 136, 024506.
48) Y. Nicolas, F. Castet, M. Devynck, P. Tardy, L. Hirsch, C. Labrugère, H. Allouchi, T. Toupance
TIPS-triphenodioxazine versus TIPS-pentacene: Enhanced Electron Mobility for n-Type Organic Field-Effect Transistors
Org. Elec. 2012, 13, 1392.
49) B. Champagne, A. Plaquet, J.-L. Pozzo, V. Rodriguez, F. Castet
Nonlinear Optical Molecular Switches as Selective Cation Sensors
J. Am. Chem. Soc. (Communication) 2012, 134, 8101.
50) F. Castet, B. Champagne
Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules
J. Chem. Theory. Comput. 2012, 8, 2044.
51) S. Mothy, M. Guillaume, J. Idé, F. Castet, L. Ducasse, J. Cornil, D. Beljonne
Tuning the Interfacial Electronic Structure at Organic Heterojunctions by Chemical Design
J. Phys. Chem. Letters, 2012, 3, 2374.
52) J.Idé, S. Mothy, A. Savoyant, A. Fritsch, P. Aurel, R. Méreau, L. Ducasse, J. Cornil, D. Beljonne, F. Castet
Interfacial dipole and band bending in model pentacene/C60 heterojunctions
Int. J. Quant. Chem. 2013, 113, 580.
53) J. Cornil, S. Verlaak, N. Martinelli, A. Mityashin, Y. Olivier, T. Van Regemorter, G. D’Avino, L. Muccioli, C. Zannoni, F. Castet, D. Beljonne, P. Heremans
Exploring the Energy Landscape of the Charge Transport Levels in Organic Semiconductors at the Molecular Scale
Acc. Chem. Res. 2013, 46, 434.
54) L. Ducasse, F. Castet, R. Méreau, S. Né́non, J. Idé́, T. Toupance, C. Olivier
Structure and Absorption Properties of the C212 dye Chemisorbed onto the TiO2 (101) Anatase Surface
Chem. Phys. Lett. 2013, 556, 151.
55) Y. Zhang, F. Castet, B. Champagne
Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex
Chem. Phys. Lett. 2013, 574, 42.
56) G. D’Avino, S. Mothy, L. Muccioli, C. Zannoni, L. Wang, J. Cornil, D. Beljonne, F. Castet
Energetics of Electron-Hole Separation at P3HT/PCBM Heterojunctions
J. Phys. Chem. C 2013, 117, 12981.
57) F. Castet, V. Rodriguez, J.-L. Pozzo, L. Ducasse, A. Plaquet, B. Champagne
Design and Characterization of Molecular Nonlinear Optical Switches
Acc. Chem. Res. 2013, 46, 2656.
58) Y. Nicolas, F. Allama, M. Lepeltier, J. Massin, F. Castet, L. Ducasse, L. Hirsch, Z. Boubegtiten, G. Jonusauskas, C. Olivier, T. Toupance
New synthetic routes towards soluble and dissymmetric triphenodioxazine dyes designed for dye-sensitized solar cells
Chem. Eur. J. 2014, 20, 3678-3688.
59) J. Idé, R. Méreau, L. R. Ducasse , F. Castet , H. Bock, Y. Olivier, J. Cornil, D. Beljonne, G. D'Avino , O. M. Roscioni, L. Muccioli, C. Zannoni
Charge dissociation at interfaces between discotic liquid crystals: the surprising role of column mismatch
J. Am. Chem. Soc. 2014, 136, 2911-2920.
60) F. Castet , A. Pic, B. Champagne
Linear and Nonlinear Optical Properties of Arylvinyldiazine Dyes: A Theoretical Investigation
Dyes and Pigments, 2014, 110, 256-260.
61) Photochemistry of Naphthopyrans and Derivatives: A Computational Experiment for Upper-Level Undergraduates or Graduate Students
F. Castet, R. Méreau, D. Liotard
J. Chem. Educ. 2014, 91, 924−928.
62) A Multistate pH-Triggered Nonlinear Optical Switch
F. Castet, B. Champagne, F. Pina, V. Rodriguez
Chem. Phys. Chem. 2014, 15, 2221.
63) Experimental and Theoretical Investigation of the First-order-Hyperpolarizability of Octupolar Merocyanines Dyes
F. Castet, M. Blanchard-Desce, F. Adamietz, Y. M. Poronik, D. T. Gryko, V. Rodriguez
Chem. Phys. Chem. 2014, 15, 2575–2581.
64) Nonlinear Optical Molecular Switches for Alkali Ion Identification
A. Plaquet, B. Champagne, F. Castet
Molecules, 2014, 19, 10574-10586.
65) Base-Catalyzed Intramolecular Hydroamination of Cyclohexa-2,5-dienes: Insights into the Mechanism through DFT Calculations and Application to the Total Synthesis of epi-Elwesine
G. Rousseau, R. Lebeuf, K. Schenk, F. Castet, F. Robert, Y. Landais
Chem. Eur. J. 2014, 20, 14771-14782.
66) Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder
F. Castet, G. D’Avino, L. Muccioli, J. Cornil, D. Beljonne
Phys. Chem. Chem. Phys., 2014, 16, 20279.
67) G. Gruntz, H. Lee, L. Hirsch, F. Castet, T. Toupance, A. L. Briseno, Y. Nicolas
Nitrile substitution effect on triphenodioxazine-based materials for liquid-processed air- stable n-type organic field effect transistors
Adv. Elec. Mater. 2015, 1, 1500072.
68) M. de Wergifosse, F. Castet, B. Champagne
Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics
J. Chem. Phys. 2015, 142, 194102.
69) J. Quertinmont, B. Champagne, F. Castet, M. Hidalgo Cardenuto
Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome
J. Phys. Chem. A, 2015, 119, 5496−5503.
70) V. Parthasarathy, R. Pandey, M. Stolte, S. Ghosh, F. Castet, F. Würthner, P. K. Das, M. Blanchard-Desce
Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanines Dyes: Beyond the BLA Paradigm
Chem. Eur. J. 2015, 21, 14211–14217.
71) R. Orłowski, M. Banasiewicz, G. Clermont, F. Castet, M. Blanchard-Desce, D. T. Gryko
Strong solvent dependence of linear and non-linear optical properties of donor-acceptor type pyrrolo[3,2-b]pyrroles
Phys. Chem. Chem. Phys. 2015, 17, 23724-23731 (cover article PCCP Vol. 17 issue 37).
72) F. Bondu, J. Quertinmont, J.-L. Pozzo, V. Rodriguez, A. Plaquet, B. Champagne, F. Castet
Second-order nonlinear optical properties of a dithienylethene–indolinooxazolidine hybrid: a joint experimental and theoretical investigation
Chem. Eur. J. 2015, 21, 18749 – 18757.
73) V. Parthasarathy F. Castet, R. Pandey, O. Mongin, P. K. Das, M. Blanchard-Desce
Unprecedented intramolecular cyclization in strongly dipolar extended merocyanine dyes: a route to novel dyes with improved transparency, nonline
ar optical properties and thermal stability
Dyes and Pigments, 2016, 130, 70-78.
74) P. Beaujean, F. Bondu, A. Plaquet, F. Raymo, F. Castet, V. Rodriguez, B. Champagne
Oxazines: a new class of second-order nonlinear optical switches
J. Am. Chem. Soc., 2016, accepted.
Peer-reviewed Proceedings
1) L. Ducasse, A. Fritsch, F. Castet
A Valence-Bond/Hartree-Fock method to determine the extended Hubbard parameters in organic conductors.
Synth. Metals, 1997, 85, 1627.
2) F. Castet, L. Ducasse, A. Fritsch
Effect of anion relaxation on charge transfer processes in organic conductors.
Synth. Metals 1999, 103, 1799.
3) L. Ducasse, A. Fritsch, F. Castet
From molecules to molecular crystals: the contribution of Quantum Chemistry.
J. Phys. IV, 2000, 10, Pr3-57.
4) F. Castet, L. Ducasse, M. Guillaume, E. Botek, B. Champagne
Evaluation of Second Order Susceptibilities of 2-methyl-4-nitroaniline (MNA) and 3-methyl-4-nitropyridine-1-oxyde (POM) Crystals
Lecture Series on Computer and Computational Sciences, Volume 1, 2005, pp. 783-786, 2004.
5) F. Castet, L.Ducasse, B. Champagne, L. Sanguinet, J-L. Pozzo, F. Adamietz, V. Rodriguez
Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino [2,1-b] oxazolidines
Synth. Metals. 2005, 155, 393.
6) A. Fritsch, L. Ducasse, F. Castet, S. Ramasesha
Charge Transport in DNA Strands Using Fragment Orbital Theory
Synth. Metals. 2005, 155, 418.
7) F. Castet, B. Champagne, M. Nakano, and H. Takahashi
Multi-Scale Simulations for Materials and Life Sciences
AIP Conf. Proc. 2007, 963(1), 350.
8) P. Aurel, A. Fritsch, L. Ducasse, M. Linares, J. Cornil, D. Beljonne, and F. Castet
A Valence Bond Model to Evaluate Electronic Parameters for Charge Transport in Organic Aggregates
AIP Conf. Proc. 2007, 963(2), 295.
9) E. Botek, B. Champagne, R. Méreau, F. Castet
Nonlinear and Chiro-Optical Properties of Aromatic Foldamers
AIP Conf. Proc. 2009, 1148, 351.
10) F. Castet, R. Méreau, E. Botek, B. Champagne
Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers
AIP Conf. Proc. 2012, 1504, 559.
11) E. Bogdan, V. Rodriguez, F. Castet, L. Ducasse, A. Plaquet, B. Champagne
Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile
AIP Conf. Proc. 2012, 1504, 555.
12) A. Plaquet, E. Bogdan, L. Antonov, V. Rodriguez, L. Ducasse, B. Champagne, F. Castet
Solvent Effects on The Nonlinear Optical Responses of Anil Derivatives
AIP Conf. Proc. 2015, 1642, 488.
13) A. Plaquet, B. Champagne, L. Ducasse, E. Bogdan, V. Rodriguez, J.L. Pozzo, F. Castet
Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: the case of molecular switches
AIP Conf. Proc. 2015, 1642, 481.