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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

M. de La Pierre , Claude Pouchan
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), ⟨10.1007/s00214-017-2191-y⟩
Article dans une revue hal-01710449v1

Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene

Panaghiotis Karamanis , Claude Pouchan
Journal of Physical Chemistry C, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩
Article dans une revue hal-01598679v1

The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases.

S. Thicoipe , Philippe Carbonnière , Claude Pouchan
Journal of Physical Chemistry A, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩
Article dans une revue hal-01546017v1

Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Philippe Carbonnière , Claude Pouchan
Chemical Physics Letters, 2008, 462 (4-6), pp.169-172. ⟨10.1016/j.cplett.2008.07.056⟩
Article dans une revue istex hal-01598714v1

Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations

Panaghiotis Karamanis , Claude Pouchan , G. Maroulis
Physical Review A, 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩
Article dans une revue hal-01598717v1

Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8)

B. Champagne , Marion Guillaume , Didier Bégué , Claude Pouchan
Journal of Computational Methods in Sciences and Engineering, 2007, 7 (3-4), pp.297-304
Article dans une revue hal-01598721v1

Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters

Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan
International Conference of Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.679-682, ⟨10.1063/1.4771786⟩
Communication dans un congrès hal-01598691v1

Global search algorithm of minima exploration to find low lying isomers of clusters in which spheroidal generation and raking optimization appear as an original process

Rémi Marchal , Philippe Carbonnière , Claude Pouchan
AIP Conference Proceedings, 2012, Unknown, Unknown Region. pp.660-663, ⟨10.1063/1.4771782⟩
Communication dans un congrès hal-01598692v1

Ab initio SCF assignment of vibrational spectra of nitrosomethane

J.P. Dognon , Claude Pouchan , Alain Dargelos
Chemical Physics Letters, 1983, 99 (4), pp.316-321. ⟨10.1016/0009-2614(83)87548-4⟩
Article dans une revue istex hal-01598808v1

Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)n, n = 1, 2, and 4

G. Maroulis , Claude Pouchan
Journal of Physical Chemistry B, 2003, 107 (39), pp.10683-10686
Article dans une revue hal-01598756v1

Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations

Panaghiotis Karamanis , G. Maroulis , Claude Pouchan
Journal of Chemical Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩
Article dans une revue hal-01598731v1

Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters

Panaghiotis Karamanis , Philippe Carbonnière , Claude Pouchan
Physical Review A, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩
Article dans une revue hal-01598710v1

Ab initio self-consistent field assignment of vibrational spectra of diimide, N2H2

Claude Pouchan , Alain Dargelos , M. Chaillet
Journal of Molecular Spectroscopy, 1979, 76 (1-3), pp.118-130. ⟨10.1016/0022-2852(79)90221-2⟩
Article dans une revue istex hal-01598815v1

Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY

C. Clavaguéra-Sarrio , N. Ismail , C.J. Marsden , Didier Bégué , Claude Pouchan
Chemical Physics, 2004, 302 (1-3), pp.1-11. ⟨10.1016/j.chemphys.2004.03.011⟩
Article dans une revue istex hal-01598747v1

Comparative quantum mechanical static and dynamic approaches to modelling vibrational spectra

Claude Pouchan , Philippe Carbonnière
American Institute of Physics Conference Series, 2009, Unknown, Unknown Region. pp.82-89, ⟨10.1063/1.3117143⟩
Communication dans un congrès hal-01598709v1

Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

Didier Bégué , Philippe Carbonnière , Claude Pouchan
Journal of Physical Chemistry A, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩
Article dans une revue istex hal-01598737v1

Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations

M. Caffarel , Michel Rérat , Claude Pouchan
Physical Review A, 1993, 47 (5), pp.3704-3717. ⟨10.1103/PhysRevA.47.3704⟩
Article dans une revue hal-01598785v1

Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm-1

Claude Pouchan , K. Zaki
Journal of Chemical Physics, 1997, 107 (2), pp.342-345
Article dans une revue hal-01598774v1

A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin-1Al clusters

Rémi Marchal , Philippe Carbonnière , Claude Pouchan
International Journal of Quantum Chemistry, 2010, 110 (12), pp.2256-2259. ⟨10.1002/qua.22534⟩
Article dans une revue istex hal-01598702v1

Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10)

Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan
Chemical Physics Letters, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩
Article dans une revue hal-01598703v1

Long-range coefficients for the low-lying electronic states of liB

Claude Pouchan , Michel Rérat
Chemical Physics Letters, 1996, 257 (3-4), pp.409-413
Article dans une revue hal-01598777v1

Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n = 1,2,3,4

Panaghiotis Karamanis , G. Maroulis , Claude Pouchan
Chemical Physics, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩
Article dans une revue istex hal-01598734v1

Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO

Philippe Carbonnière , Didier Bégué , Alain Dargelos , Claude Pouchan
2003
Pré-publication, Document de travail hal-00128312v1

Dynamic polarizabilities and van der Waals coefficients of the 2 1S and 2 3S metastable states of helium

Michel Rérat , M. Caffarel , Claude Pouchan
Physical Review A, 1993, 48 (1), pp.161-165. ⟨10.1103/PhysRevA.48.161⟩
Article dans une revue hal-01598784v1

Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect

Panaghiotis Karamanis , Claude Pouchan
Journal of Physical Chemistry C, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩
Article dans une revue hal-01598677v1
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Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface

Claude Pouchan , Alain Dargelos , Panaghiotis Karamanis
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.64. ⟨10.1007/s00214-022-02923-4⟩
Article dans une revue hal-03864043v1

Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2

D.M. Bishop , Claude Pouchan
Chemical Physics Letters, 1987, 139 (6), pp.531-534. ⟨10.1016/0009-2614(87)87337-2⟩
Article dans une revue istex hal-01598796v1

Determination of the composition of a mixture of gases by infrared analysis and chemometric methods

N. Makhoukhi , Eve Péré , R. Creff , Claude Pouchan
Journal of Molecular Structure, 2005, 744, pp.855-859. ⟨10.1016/j.molstruc.2005.01.021⟩
Article dans une revue istex hal-01581876v1

Étude expérimentale et théorique des intensités ir de l'isoxazole

Claude Pouchan , Alain Dargelos , M. Chaillet , G. Ford , A.R. Katritzky
Journal of Molecular Structure, 1976, 33 (1), pp.39-44. ⟨10.1016/0022-2860(76)80142-1⟩
Article dans une revue istex hal-01598817v1

Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4)

Didier Bégué , M. Mérawa , Michel Rérat , Claude Pouchan
Chemical Physics Letters, 1999, 301 (1-2), pp.43-52
Article dans une revue hal-01598767v1