 1.
Réactions d’oxydation et d’hydrogénation des métaux
|
| 1. |
Molecular properties and
potential energy surfaces of the cyanides of the groups 1 and 11 metal
atoms.
D.-K. Lee, I.S. Lim, Y.S. Lee, D.
Hagebaum-Reignier and G.-H. Jeung, J. Chem. Phys.
2007, 126, 244313.
|
| 2. |
Ionisation potential, electron affinity and polar
bond: A first-order correction method for interaction energy.
G.-H. Jeung, Theor. Chem. Acc.
2006, 116, 450-455.
|
| 3. |
The Na2
2 3Pig state: New
observation and hyperfine structure.
P. Qi, G. Lazarov, A.M. Lyyra, Y. Liu, C. Cui, Li
Li and G.-H. Jeung, J. Chem.
Phys. 2006, 124: 184304 (1-10).
|
| 4. |
Theoretical investigation of RbCs via
two-component spin-orbit pseudopotentials: Spectroscopic constants and
permanent dipole moment functions.
I.S. Lim, Y.S. Lee, W.C. Lee and G.-H. Jeung,
J. Chem. Phys. 2006, 124,
234307 (1-12).
|
| 5. |
First-order correction
for bond energy applied to polar molecules: Alkali halides, alkali
cyanides, LiCH3, and CH3F.
D.-K. Lee, Y.S. Lee, D. Hagebaum-Reignier and
G.-H. Jeung, Chem. Phys. 2006, 327,
406-414.
|
| 6. |
Experimental and theoretical studies of the
quenching of Li(3p,4p) by N2.
V. Komaragiri, B. McCarter, S. Bililign, D.
Hagebaum-Reignier, V. Ledentu and G.-H. Jeung, J.
Chem. Phys. 2005, 123, 024303. |
| 7. |
Energy transfer in
Li(4p) + (Ar, H2, CH4)
collisions.
B. Hattaway, S. Bililign, L. Uhl, V. Ledentu and
G.-H. Jeung, J. Chem. Phys. 2004, 120,
1739-1745.
|
| 8. |
Potential energy surfaces for the reaction Al + O2
 AlO + O.
V. Ledentu, A. Rahmouni, G.-H. Jeung and Y.S. Lee,
Bull. Kor. Chem. Soc. 2004, 25,
1-3.
|
2.
Modélisation des interactions molécules organiques-matériaux
|
 |
| 1. |
Adsorption of the uremic
toxin p-cresol onto hemodialysis membranes and microporous adsorbent
zeolite silicalite.
V. Wernert, O. Schaef, V. Faure, P. Brunet, L. Dou, Y. Berland, P.
Boulet, B. Kuchta and R. Denoyel, J. Biotech.
2006, 123, 164-173.
|
| 2. |
Recent Advances in Understanding the Structure
and Reactivity of Clays Using Electronic Structure Calculations.
P. Boulet, H. C. Greenwell, S. Stackhouse and P.
V. Coveney, J. Mol. Struct. THEOCHEM
2006, 762, 33-48.
|
| 3. |
Intercalation and In
Situ Polymerization of Poly(alkylene oxide) Derivatives Within
M+-montmorillonite (M= Li, Na, K).
H.C. Greenwell, A.A. Bowden, B. Chen, P. Boulet,
J.R.G. Evans, P.V. Coveney and A. Whiting, J.
Mater. Chem. 2006, 11, 1082-1094.
|
| 4. |
Interlayer Structure and Bonding in Nonswelling
Primary Amine Intercalated Clays.
H.C. Greenwell, M.J. Harvey, P. Boulet, A.A.
Bowden, P.V. Coveney and A. Whiting, Macromolecules
2005, 38, 6189-6200. |
| 5. |
Morphology and Elastic
Modulus of Novel Poly[oligo(ethylene glycol)
diacrylate]-montmorillonite Nanocomposites.
B.Q. Chen, A.A. Bowden, H.C. Greenwell, P. Boulet, P.V. Coveney,
A.Whiting and J.R.G. Evan, J. Polym. Sci. B
2005, 43, 1785-1793.
|
| 6. |
Large-Scale Molecular Dynamics Simulation of
Clay-Polymer Nanocomposites.
P. Boulet, S. Stackhouse and P.V. Coveney, Chem.
Phys. Letter 2004, 389, 261-267.
|
|
Milieux poreux
|
| 1. |
Melting mechanism of
monolayers adsorbed in cylindrical pores: An influence of the pore wall
roughness.
B. Kuchta, L. Firlej, R. Denoyel, P. Boulet, S.
Rols and M.R. Johnson, Applied Surf. Sci.
2007, 253, 5601-5605.
|
| 2. |
Adsorption in cylindrical pores: Mixed
lattice-site/off-site Monte Carlo simulations in pores with
heterogeneous wall structure.
B. Kuchta, L. Firlej, P. Boulet and M. Marzec,
Applied Surf. Sci. 2007, 5596-5600.
|
| 3. |
Melting of atomic layers
in carbon nanotubes.
L. Firlej and B. Kuchta, Stud.
Surf. Science and Catalysis 2007, 160,
487-494. |
| 4. |
Melting transitions of monolayers adsorbed in
cylindrical nanopores.
L. Firlej, B. Kuchta, Materials
Science 2006, 24 , 443. |
| 5. |
Mechanism of adsorption
in cylindrical nanopores: the roles of adsorbate-adsorbate interactions
in stabilizing the adsorbed phase.
B. Kuchta, L. Firlej, Materials
Science 2006, 24, 431. |
| 6. |
Mechanism of adsorption in cylindrical nanopores:
the roles of fluctuations and correlations in stabilizing the adsorbed
phase.
B. Kuchta, L. Firlej and G. Maurin, J.Chem.Phys.
2005, 123, 174711. |
| 7. |
Melting of krypton
monolayers adsorbed on carbon nanopores.
L. Firlej and B. Kuchta, Stud.
Surf. Science and Catalysis 2005, 156,
689. |
| 8. |
Influence of the wall heterogeneity on the
layering transition in cylindrical pores.
B. Kuchta and L. Firlej, Stud.
Surf. Science and Catalysis 2005, 156,
683. |
| 9. |
Modeling of adsorption
in nanopores.
B. Kuchta, L. Firlej and G. Maurin, J.
Mol. Modeling 2005, 11, 293. |
| 10. |
Low temperature phases of rare gases adsorbed on
single wall carbon nanotubes
L. Firlej and B. Kuchta, J.Low
Temp.Phys. 2005, 139, 599. |
| 11. |
Melting of krypton
layers adsorbed in cylindrical pores.
B. Kuchta and L. Firlej, J.Low
Temp.Phys. 2005, 139, 591. |
| 12. |
Adsorption of non polar and quadrupolar gases in
Siliceous Faujasite: Molecular simulations and Experiments
G. Maurin, R. Bell, B. Kuchta, Th. Poyet and P.
Llewellyn, Adsorption, 2005, 11,
331. |
| 13. |
Influence of Strength of
Atom-Wall Interactions on Adsorption Mechanism.
B. Kuchta, L. Firlej and G. Maurin, Adsorption
2005, 11, 367. |
| 14. |
Adsorption of argon and nitrogen in X-Faujasites:
qualitative relationships for understanding the interactions
with monovalent and divalent cations.
G. Maurin, Ph. Llewellyn, B. Kuchta and Th. Poyet, Micropor.
and Mesopor.Mater. 2005, 79, 53. |
| 15. |
Influence of
extra-framework cations on the adsorption properties of X-faujasite
systems: Microcalorimetry and molecular simulations.
G. Maurin, P. Llewellyn, T. Poyet, B. Kuchta,
J.Phys.Chem. 2005, 109,
125. |
| 16. |
Phase transitions in layers adsorbed in
cylindrical nanopores – correlation with adsorption mechanism.
L. Firlej and B. Kuchta, Science
notes of J.Dlugosz University – Physics 6/7 (2005) |
| 17. |
Helium adsorption in
single wall carbon nanotubes - Grand Canonical Monte Carlo Study.
L. Firlej and B. Kuchta, Colloids
and Surfaces A. 2004, 241, 149 |
| 18. |
Melting in confined systems: Monte Carlo
simulations of Kr in nano-pores of MCM-41.
B. Kuchta, R. Denoyel and L. Firlej, Colloids
and Surfaces A. 2004, 241, 143. |
| 19. |
Modeling of Pore Wall
Amorphous Structures: Influence of Wall Heterogeneity on the
Mechanism of Adsorption. Krypton and Argon Adsorption in MCM-41 Pore
Model.
B. Kuchta, P. Llewellyn, R. Denoyel and L. Firlej,
Colloids and Surfaces A. 2004, 241,
137. |
3.
Développements et applications de méthodes pour l’étude de la réactivité
|
|
|
Photochimie
|
| 1. |
Quantum chemical
modelling and preparation of a biomimetic photochemical switch.
F. Lumento, V. Zanirato, S. Fusi, E. Busi, L.
Latterini, F. Elisei, A. Sinicropi, T. Andruniów, N. Ferré, R. Basosi
and M. Olivucci, Angewandte Chemie International
Edition 2007, 46, 414. |
| 2. |
Tracking the excited-state time evolution of the
visual pigment with multiconfigurational quantum chemistry.
L.M. Frutos, T. Andruniow, F. Santoro, N. Ferré
and M.Olivucci, Proceedings of the National Academy
of Sciences of the USA 2007, 104, 7764.
|
| 3. |
Effects of water
re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation
energy of Rhodopsin.
A. Strambi, P.B. Coto, N. Ferré and M. Olivucci,
Theoretical Chemistry Accounts 2007, 118,
185.
|
| 4. |
Characterization of the Conical Intersection of
the Visual Pigment Rhodopsin at the CASPT2//CASSCF/AMBER Level of
Theory.
P.B. Coto, A. Sinicropi, L. De Vico, N. Ferré and
M. Olivucci, Mol. Phys. 2006, 104,
983-992.
|
| 5. |
The color of rhodopsins
at the ab initio multiconfigurational perturbation theory resolution.
P.B. Coto, A. Strambi, N. Ferré and M. Olivucci
Proceedings of the National Academy of Sciences of
the USA 2006, 103, 17154
|
| 6. |
Toward a computational photobiology.
A. Sinicropi, T. Andruniow, L. De Vico, N. Ferré
and M. Olivucci, Pure and
Applied Chemistry 2005, 77, 977-993.
|
| 7. |
Properties of the
emitting state of the Green Fluorescent Protein resolved at the
CASPT2//CASSCF/CHARMM level.
A. Sinicropi, T. Andruniow, N. Ferré, R. Basosi
and M. Olivucci, Journal of the
American Chemical Society 2005, 127,
11534-11535
|
| 8. |
Mechanism of the initial conformational
transition of a photomodulable peptide.
T. Andruniow, S. Fantacci, F. De Angelis, N. Ferré
and M. Olivucci, Angewandte Chemie International
Edition 2005, 44, 6077-6081.
|
| 9. |
Structure, initial
excited-state relaxation, and energy storage of rhodopsin resolved at
the multiconfigurational perturbation theory level.
T. Andruniow, N. Ferré and M. Olivucci,
PNAS 2004, 101(52),
17908-17913.
|
|
Chimie
radicalaire et spin trapping
|
| 1. |
Effect of the
carboxylate salt on the C-ON bond homolysis of SG1-based alkoxyamines
D. Bertin, D. Gigmes, S.R.A. Marque, D. Siri, P. Tordo and G. Trappo,
ChemPhysChem 2008, 9,
272-281.
|
| 2. |
Electronic basis of the comparable hydrogen bond
properties of small H2CO/(H2O)n
and H2NO/(H2O)n
systems (n=1,2).
C. Houriez, N. Ferré, J.-P. Flament, M. Masella
and D. Siri, Journal of Physical Chemistry A
2007, 111, 11673-11682.
|
| 3. |
Beta-Fragmentation of
Alkoxyl Radicals: A Natural Bond Orbital (NBO) Analysis.
M. Leblanc, D. Siri, S. Marque, S. Grimaldi, D.
Bertin and P. Tordo, Int. J. Quant. Chem.
2006, 106, 676-685. |
| 4. |
Alkoxyamine C-ON Bond Homolysis: Stereoelectronic
Effects.
E. Beaudoin, D. Bertin, D. Gigmes, S.R.A. Marque,
D. Siri and P. Tordo, Eur. J. Org. Chem.
2006, 1755-1768.
|
| 5. |
Homolysis of
N-Alkoxyamines. A computational study.
A. Gaudel-Siri, D. Siri and P. Tordo, ChemPhysChem
2006, 7, 430-438.
|
| 6. |
Thiyl Radical Mediated Racemization of Benzylic
Amines.
S. Escoubet, S. Gastaldi, N. Vanthuyne, G. Gil, D.
Siri and M.P. Bertrand, Eur. J. Org. Chem.
2006, 3242-3250.
|
| 7. |
Thiyl radical mediated
racemization of non-activated aliphatic amines.
S. Escoubet, S. Gastaldi, N. Vanthuyne, G. Gil, D.
Siri and M.P. Bertrand, J. Org. Chem.
2006, 71, 7288-7292.
|
| 8. |
A DFT study of the reactivity of OH groups in
quercitin and taxifolin antioxidants : the specifity of 3-OH site.
P. Trouillas, P. Marsal, D. Siri, R. Lazzaroni,
J.-L. Duroux, Food Chemistry 2006, 97,
679-688. |
| 9. |
Intramolecular Hydrogen
Bonding: The Case of b-Phosphorylated
Nitroxyl Radical. Hydrogen Bonding and Electrostatic Interactions.
S. Acerbis, D. Bertin, B. Boutevin, D. Gigmes, P.
Lacroix-Desmazes, C. Le Mercier, J.-F. Lutz, S.R.A. Marque, D. Siri and
P. Tordo, Helv. Chim. Acta 2006, 89(10),
2119-2132.
|
| 10. |
a,b-Unsaturated
diesters : radical acceptors in dialkylzinc-mediated radical
addition/aldol condensation. A straightforward synthesis of
rac-nephrosteranic acid.
S. Bazin, L. Feray, N. Vanthuyne, D. Siri and M.P.
Bertrand, Tetrahedron 2006, 63,
77-85.
|
| 11. |
Assignment of the EPR
spectrum of 5,5-dimethyl-1-pyrroline N-oxide (DMPO) superoxide spin
adduct.
J.-L. Clément, N. Ferré, D. Siri, H. Karoui, A.
Rockenbauer and P. Tordo, J. Org. Chem.
2005, 70, 1198-1203.
|
| 12. |
Synthesis and structure of
5,5-diethoxycarbonyl-1-pyrroline N-oxide (DECPO).
Application to superoxide radical trapping.
H. Karoui, J.-L. Clément, A. Rockenbauer, D. Siri
and P. Tordo, Tetrahedron Letters 2004, 45
(1), 149-152.
|
| 13. |
Reactivity of
2-aminothiazole and 2- or 6-aminobenzothiazole aminothiazole
derivatives towards the triphenylbismuth diacetate-catalytic copper
diacetate phenylation system.
A. Miloudi, D. El-Abed, G. Boyer, J.-P. Finet,
J.-P. Galy and D. Siri, European Journal of Organic
Chemistry 2004, 1509-1516.
|
| 14. |
Thiyl Radical Mediated Cleavage of Allylic C-N
Bonds : Scope and Limitations, Theoritical Support to the Mechanism.
S. Escoubet, S. Gastaldi, V.I. Timokhin, M.P.
Bertrand and D. Siri, J. Am. Chem. Soc.
2004, 126, 12343-12352.
|
4.
Développements et applications de méthodes pour l’étude des
macromolécules
|
|
| 1. |
Numerical examination of
the extended phase-space volume-preserving integrator by the
Nosé-Hoover molecular dynamics equations.
S. Queyroy, H. Nakamura and I. Fukuda, J. Comput.
Chem. 2009 (early view).
|
| 2. |
A DFT study of the hydrogen atom abstraction from
2,4,6-trimethylheptane : a model of peroxidic degradation for
syndio polypropylene.
D. Bertin, S. Grimaldi, M. Leblanc, S. Marque, D.
Siri and P. Tordo, J. Mol. Struct. : THEOCHEM
2007, 811, 255-266.
|
Thèses –
2002-2008
|
|
| 1. |
Philippe MARSAL
– 20 décembre 2002
Etude théorique des paramètres de la résonance paramagnétique
électronique par la méthode de la fonctionnelle de la densité. |
| 2. |
Alexandre
TERRENOIRE – 9 avril 2004
Réactivité, Synthèse et applications de peroxyesters. |
| 3. |
Marie LEBLANC
– 27 janvier 2006
Etude et développement de nouveaux peroxydes de dialkyle :
Application à la dégradation peroxydique du propylène.
Télécharger la thèse
(format PDF, 11.8 Mo) |
| 4. |
Céline HOURIEZ
– 10 octobre 2008
Développement d’un modèle pour la prédiction des constantes de couplage
hyperfin des nitroxydes.
Télécharger la thèse
(format PDF, 39.4 Mo) |
|
