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HALathon 2021 UPPA

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# Année Titre Revue Lien éditeur / doi Notice HAL
1 2019 DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-019-2431-4 hal-02094782
2 2019 Quantum molecular dynamic approach to modeling the vibrational spectra of propynenitrile and its 1:1 complexes with water Computational and Theoretical Chemistry 10.1016/j.comptc.2019.06.004 hal-02288751
3 2019 Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation Chemical Physics Letters 10.1016/j.cplett.2019.03.038 hal-02093880
4 2018 Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential ChemPhysChem 10.1002/cphc.201701322 hal-01803795
5 2018 Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: π electron density as requirement to follow the B, N doping guidelines Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-017-2189-5 hal-01689444
6 2018 Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-017-2191-y hal-01710449
7 2017 Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes Journal of Materials Chemistry C 10.1039/c7tc01963g hal-01598669
8 2017 DFT modelling of the infrared spectra for isolated and aqueous forms of adenine Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-017-2076-0 hal-01499132
9 2016 Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids Physical Chemistry Chemical Physics 10.1039/c6cp04502b hal-01500049
10 2016 A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C _\textrm60 or a Nucleobases Journal of Physical Chemistry A 10.1021/acs.jpca.5b09813 hal-01494462
11 2016 A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues Journal of Physical Chemistry C 10.1021/acs.jpcc.6b02131 hal-01498751
12 2016 Ab Initio Modeling of the IR Spectra of Dicyanoacetylene in the Region 100-4800 cm-1 Journal of Physical Chemistry A 10.1021/acs.jpca.6b03266 hal-01498753
13 2015 Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study Physical Chemistry Chemical Physics 10.1039/c4cp05265j hal-01598670
14 2015 Electric property variations in nanosized hexagonal boron nitride/graphene hybrids Journal of Physical Chemistry C 10.1021/acs.jpcc.5b02793 hal-01598672
15 2015 Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability Journal of Computational Chemistry 10.1002/jcc.24003 hal-01598671
16 2015 Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides. ChemPhysChem 10.1002/cphc.201402712 hal-01133037
17 2014 Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study Journal of Computational Chemistry 10.1002/jcc.23549 hal-01598674
18 2014 Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine Chemical Physics Letters 10.1016/j.cplett.2013.11.037 hal-01598673
19 2014 Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework Journal of the American Chemical Society 10.1021/ja502631w hal-01598675
20 2014 Toward linear scaling: Locality of potential energy surface coupling in valence coordinates International Journal of Quantum Chemistry 10.1002/qua.24694 hal-01623001
21 2013 Erratum: Comment on:"Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons." (Journal of Materials Chemistry C (2013) 1 (3035-3040) DOI: 10.1039/C3TC00922J) Journal of Materials Chemistry C 10.1039/c3tc90148c hal-01598683
22 2013 Comment on "planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons" by G.-L. Chai, C.-S. Lin and W.-D. Cheng, J. Mater. Chem., 2012, 22, 11303 Journal of Materials Chemistry C 10.1039/c3tc00922j hal-01598680
23 2013 Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect Journal of Physical Chemistry C 10.1021/jp3114682 hal-01598677
24 2013 Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene Journal of Physical Chemistry C 10.1021/jp3057256 hal-01598679
25 2013 Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory Physical Chemistry Chemical Physics 10.1039/c3cp50424g hal-01598684
26 2013 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. Journal of Physical Chemistry A 10.1021/jp401130a hal-01546017
27 2013 Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: The case of the hydrated nitrate aerosols Journal of Physical Chemistry A 10.1021/jp309785q hal-01598681
28 2013 Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study Computational and Theoretical Chemistry 10.1016/j.comptc.2013.06.037 hal-01598682
29 2013 Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases Journal of Physical Chemistry C 10.1021/jp3103436 hal-01598678
30 2012 Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions Journal of Computational Chemistry 10.1002/jcc.22938 hal-01598686
31 2012 Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities Journal of Physical Chemistry C 10.1021/jp3026573 hal-01598685
32 2012 Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-012-1183-1 hal-01598687
33 2012 Theoretical and experimental study of low band gap polymers for organic solar cells Physical Chemistry Chemical Physics 10.1039/c2cp40170c hal-01559912
34 2012 An adaptive potential energy surface generation method using curvilinear valence coordinates Journal of Chemical Physics 10.1063/1.4724305 hal-01598688
35 2012 Anharmonic treatment of vibrational resonance polyads--the diborane: a critical case for numerical methods Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-012-1122-1 hal-00904692
36 2012 Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach. Computational and Theoretical Chemistry 10.1016/j.comptc.2011.10.026 hal-01070116
37 2011 Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice Journal of Computational Chemistry 10.1002/jcc.21801 hal-01598697
38 2011 Evolution of properties in prolate (GaAs) n clusters Journal of Physical Chemistry C 10.1021/jp107720m hal-01598695
39 2011 On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8) Journal of computational and theoretical nanoscience 10.1166/jctn.2011.1724 hal-01598694
40 2011 Theoretical study of the low lying states of Al2As: Towards a reliable description Chemical Physics Letters 10.1016/j.cplett.2011.03.049 hal-01598696
41 2011 Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters Journal of Chemical Physics 10.1063/1.3615499 hal-01598698
42 2011 On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters International Journal of Quantum Chemistry 10.1002/qua.22854 hal-01598693
43 2010 The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds Chemical Physics Letters 10.1016/j.cplett.2010.04.047 hal-01566336
44 2010 Theoretical study of the low lying states of Ga2X (X = P, As) Journal of Physical Chemistry A 10.1021/jp102943q hal-01598701
45 2010 Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10) Chemical Physics Letters 10.1016/j.cplett.2010.09.074 hal-01598703
46 2010 The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-009-0689-7 hal-01598700
47 2010 A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m + n = 7, n = 0-7) clusters Chemical Physics Letters 10.1016/j.cplett.2010.08.050 hal-01598704
48 2010 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 International Journal of Quantum Chemistry 10.1002/qua.22534 hal-01598702
49 2010 Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example International Journal of Quantum Chemistry 10.1002/qua.22107 hal-01598699
50 2009 Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra Chinese Journal of Chemical Physics 10.1088/1674-0068/22/02/123-128 hal-01598713
51 2009 Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers? Journal of Computational Chemistry 10.1002/jcc.21119 hal-01598708
52 2009 How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study Chemical Physics Letters 10.1016/j.cplett.2009.04.047 hal-01598706
53 2009 Vibrational analysis of glycine radical: A comparative ab initio static and dynamic study Physical Chemistry Chemical Physics 10.1039/b817468g hal-01598705
54 2009 Adsorption of cyanodiacetylene on ice: A periodic approach Physical Chemistry Chemical Physics 10.1039/b817809g hal-01598712
55 2009 Electrostatic interaction schemes for evaluating the polarizability of silicon clusters Journal of Chemical Physics 10.1063/1.3104629 hal-01598707
56 2009 A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case Journal of Chemical Physics 10.1063/1.3216382 hal-01598711
57 2009 Vibrational spectra of vinylarsine: A joint experimental and anharmonic theoretical study Chemical Physics Letters 10.1016/J.CPLETT.2009.08.048 hal-00662609
58 2009 Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters Physical Review A 10.1103/PhysRevA.80.053201 hal-01598710
59 2008 Electronic structure and optical properties of poly[3-(4-octylphenoxy) thiophene]: experimental and theoretical studies Journal of Polymer Science Part A: Polymer Chemistry 10.1002/pola.23056 hal-01559900
60 2008 Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method Chemical Physics Letters 10.1016/j.cplett.2008.07.056 hal-01598714
61 2008 A density functional investigation of the structural and vibrational properties of the highly symmetric molecules M4O6, M4O10 (M = P, As, Sb, Bi) Vibrational Spectroscopy 10.1016/j.vibspec.2008.02.012 hal-01598716
62 2008 Electric dipole (hyper)polarizabilities of selected X2Y 2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study Journal of Physical Chemistry A 10.1021/jp8071603 hal-01598719
63 2008 Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations Chemical Physics Letters 10.1016/j.cplett.2007.12.079 hal-01598715
64 2008 A comparative study of the dipole-quadrupole and dipole-octopole polarizability of the CdS and CdSe tetramers Chemical Physics Letters 10.1016/j.cplett.2008.08.093 hal-01598718
65 2008 Vinylphosphine-borane: Synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations The Journal of physical chemistry 10.1063/1.3035902 hal-00403234
66 2008 Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations Physical Review A 10.1103/PhysRevA.77.013201 hal-01598717
67 2007 Amphiphilic gradient copolymers shape composition influence on the surface/bulk properties Macromolecules 10.1021/ma062456s hal-01582040
68 2007 Vibrational anharmonic calculations in solution: Performance of various DFT approaches Journal of Computational Chemistry 10.1002/jcc.20693 hal-01598724
69 2007 Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8) Journal of Computational Methods in Sciences and Engineering hal-01598721
70 2007 A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si6 ground state Chemical Physics 10.1016/j.chemphys.2006.11.013 hal-01598720
71 2007 Hyperpolarizability of GaAs dimer is not negative Journal of Chemical Physics 10.1063/1.2723116 hal-01598725
72 2007 Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9) Journal of Chemical Physics 10.1063/1.2768365 hal-01598723
73 2007 Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials Journal of Physical Chemistry A 10.1021/jp074244i hal-00404303
74 2006 Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods Canadian Journal of Chemistry 10.1139/v05-257 hal-01598732
75 2006 An ab initio study of hydrotreating of thiirene and thiirane on MoS 3H3 + catalytic site Bulletin of the Chemical Society of Ethiopia hal-01598733
76 2006 Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study Chemical Physics Letters 10.1016/j.cplett.2006.08.010 hal-01598736
77 2006 New theoretical and experimental infrared results on formaldehyde in solution Journal of Physical Chemistry A 10.1021/jp061572u hal-01581874
78 2006 The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3 Journal of Computational Methods in Sciences and Engineering hal-01598730
79 2006 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 Chemical Physics 10.1016/j.chemphys.2006.09.038 hal-01598734
80 2006 New results on methylalkali systems: Accurate vibrational study of methylsodium Chemical Physics Letters 10.1016/j.cplett.2006.01.018 hal-01598729
81 2006 An single program multiple data strategy for calculation of anharmonic vibrations Journal of Mathematical Chemistry 10.1007/s10910-006-9163-0 hal-01598735
82 2006 Effect of the synthetic methodology on molecular architecture: From statistical to gradient copolymers Soft Matter 10.1039/b607797h hal-01581873
83 2006 Effect of the synthetic methodology on molecular architecture : from statistical to gradient copolymers Soft Matter hal-00121439
84 2006 The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential Chemical Physics Letters 10.1016/j.cplett.2006.08.129 hal-00653453
85 2006 Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations Journal of Chemical Physics 10.1063/1.2173236 hal-01598731
86 2005 Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile Chemical Physics Letters 10.1016/j.cplett.2005.04.003 hal-01598746
87 2005 Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules Journal of Computational Chemistry 10.1002/jcc.20170 hal-01598739
88 2005 Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2 Journal of Computational Chemistry 10.1002/jcc.20204 hal-01549707
89 2005 Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field Chemical Physics Letters 10.1016/j.cplett.2005.08.053 hal-01598745
90 2005 Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile Journal of Physical Chemistry A 10.1021/jp0406114 hal-01598737
91 2005 An ab initio study of the electronic spectrum of Zn2 including spin-orbit coupling Chemical Physics 10.1016/j.chemphys.2004.09.038 hal-01598738
92 2005 Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne Chemical Physics Letters 10.1016/j.cplett.2005.09.095 hal-01598743
93 2005 Determination of the composition of a mixture of gases by infrared analysis and chemometric methods Journal of Molecular Structure 10.1016/j.molstruc.2005.01.021 hal-01581876
94 2005 Vibrational spectra of methyllithium and its aggregates: A new interpretation from ab initio anharmonic calculations Chemical Physics 10.1016/j.chemphys.2004.10.016 hal-01598740
95 2005 Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Chemical Physics Letters 10.1016/j.cplett.2005.09.099 hal-01598742
96 2005 Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN Journal of Chemical Physics 10.1063/1.1924592 hal-01598744
97 2005 Accurate vibrational spectra of methylpotassium using a hybrid CCSD(T)/B3LYP approach and a variational treatment International Journal of Quantum Chemistry 10.1002/qua.20584 hal-01598741
98 2004 DFT quartic force field of acetonitrile by using a generalized least-squares procedure Chemical Physics Letters 10.1016/j.cplett.2004.05.109 hal-01598748
99 2004 Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design Chemical Physics 10.1016/j.chemphys.2004.01.007 hal-01598749
100 2004 Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12 Chemical Physics Letters 10.1016/j.cplett.2004.09.080 hal-01598751
101 2004 Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY Chemical Physics 10.1016/j.chemphys.2004.03.011 hal-01598747
102 2004 Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10) Journal of Chemical Physics 10.1063/1.1768166 hal-01598750
103 2003 Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+ Journal of Molecular Structure: THEOCHEM 10.1016/S0166-1280(03)00270-7 hal-01598755
104 2003 Static dipole (hyper)polarizability of the silicon atom Journal of Physics B: Atomic, Molecular and Optical Physics 10.1088/0953-4075/36/10/311 hal-01598754
105 2003 Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)n, n = 1, 2, and 4 Journal of Physical Chemistry B hal-01598756
106 2003 Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si4 as a test case Physical Chemistry Chemical Physics 10.1039/b301441j hal-01598752
107 2003 Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations Journal of Chemical Physics 10.1063/1.1576210 hal-01598753
108 2002 Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF Journal of Physical Chemistry A 10.1021/jp021321v hal-01598757
109 2002 Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field Journal of Molecular Structure: THEOCHEM 10.1016/S0166-1280(02)00277-4 hal-01598758
110 2001 Dynamic dipole polarizabilities for the ground 4 1S and the low-lying 4 1,3P and 5 1,3S excited states of Zn. Calculation of long-range coefficients of Zn2 Journal of Physics B: Atomic, Molecular and Optical Physics 10.1088/0953-4075/34/12/302 hal-01598762
111 2001 Density Functional Finite Cluster Method for Polarizability of Large BeN Three-Dimensional Systems Journal of Computational Chemistry 10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J hal-01598760
112 2001 CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO Journal of Physical Chemistry A hal-01598764
113 2001 Structural investigation of vanadium - Sodium metaphosphate glasses Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences hal-01598763
114 2001 Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200-2000 cm-1 Chemical Physics Letters 10.1016/S0009-2614(00)01475-5 hal-01598759
115 2001 Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states Chemical Physics Letters 10.1016/S0009-2614(00)01317-8 hal-01598761
116 2000 Conformational study of α,2-dimethylstyrene: Raman and FT-IR spectra and ab initio calculations Vibrational Spectroscopy 10.1016/S0924-2031(00)00077-1 hal-01598765
117 1999 Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4) Chemical Physics Letters hal-01598767
118 1999 Long-range coefficients for the low-lying electronic states of BeLi and Be2 Journal of Chemical Physics hal-01598766
119 1998 Dynamic scalar and tensor polarizabilities for the low-lying 21P0 and 23P0 states of Be Journal of Physics B: Atomic, Molecular and Optical Physics 10.1088/0953-4075/31/23/006 hal-01598770
120 1998 Molecules in static electric fields: Linear and nonlinear polarizability of HC≡N and HC≡P Physical Review A hal-01598769
121 1998 Dynamic dipole and quadrupole polarizabilities for the ground 2 1S and the low-lying 3 1S and 3 3S states of Be Physical Review A hal-01598768
122 1997 Frequency-dependent dipole and quadrupole polarizabilities for the ground 2P0 state of boron Journal of Physics B: Atomic, Molecular and Optical Physics 10.1088/0953-4075/30/2/012 hal-01598771
123 1997 Ab initio Cl calculations of the anharmonic force field of methylene-imine CH2NH [Calcul ab initio du champ de force quartique et du spectre vibrationnel anharmonique de la molecule de methylene-imine H2CNH] Journal de Chimie Physique et de Physico-Chimie Biologique hal-01598772
124 1997 Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC] Journal de Chimie Physique et de Physico-Chimie Biologique hal-01598773
125 1997 Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF Chemical Physics Letters hal-01598775
126 1997 Dipole polarizability and hyperpolarizability of FCN, ClCN, BrCN and ICN Chemical Physics hal-01598776
127 1997 Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm-1 Journal of Chemical Physics hal-01598774
128 1996 Calcul ab initio des fréquences vibrationnelles enharmoniques de Hobo Journal de Chimie Physique et de Physico-Chimie Biologique hal-01598778
129 1996 Long-range coefficients for the low-lying electronic states of liB Chemical Physics Letters hal-01598777
130 1996 Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large gaussian basis sets Theoretical Chemistry Accounts: Theory, Computation, and Modeling hal-01598779
131 1995 Vibrational analysis of orthoboric acid H3BO3 from ab initio second-order perturbation calculations Chemical Physics Letters 10.1016/0009-2614(95)00172-Z hal-01598781
132 1995 Conformational equilibria for 3‐methylstyrene: Raman and FTIR spectra and ab initio calculations Journal of Raman Spectroscopy 10.1002/jrs.1250261203 hal-01598780
133 1994 Dynamic scalar and tensor polarizabilities of the 2 1P and 2 3P states of He Physical Review A 10.1103/PhysRevA.49.829 hal-01598783
134 1994 Dynamic polarizabilities and Van der Waals coefficients for the ground 2 2S and excited 2 4Po states of Li Physical Review A 10.1103/PhysRevA.49.2493 hal-01598782
135 1993 Dynamic polarizabilities and van der Waals coefficients of the 2 1S and 2 3S metastable states of helium Physical Review A 10.1103/PhysRevA.48.161 hal-01598784
136 1993 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 Physical Review A 10.1103/PhysRevA.47.3704 hal-01598785
137 1993 Hydrogen bonding between substituted phenols and ch3cooch3 or ch2cicooch3: An ftir spectroscopic study Spectroscopy Letters 10.1080/00387019308011581 hal-01598786
138 1993 Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys Chemical Physics Letters 10.1016/0009-2614(93)87015-U hal-01536041
139 1992 Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH Physical Review A 10.1103/PhysRevA.46.5471 hal-01598787
140 1991 Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and CO Physical Review A 10.1103/PhysRevA.43.5832 hal-01598789
141 1990 Chemical and thermodynamic properties of o-, m- and p-fluorotoluene Thermochimica Acta 10.1016/0040-6031(90)80080-I hal-01598790
142 1989 A theoretical study of the vibrational structure of the 2A1 band in NF3: Potential curves and Franck-Condon analysis Chemical Physics Letters 10.1016/0009-2614(89)87177-5 hal-01598792
143 1989 Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions Chemical Physics 10.1016/0301-0104(89)87073-9 hal-01598791
144 1988 Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations Journal of Physical Chemistry hal-01598793
145 1987 An ab initio CI investigation of structure and bonding in LiC2H2 complexes Chemical Physics 10.1016/0301-0104(87)87009-X hal-01598795
146 1987 Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2 Chemical Physics Letters 10.1016/0009-2614(87)87337-2 hal-01598796
147 1987 A theoretical study of the reaction between NH2 and HO2 Journal of Physical Chemistry hal-01598797
148 1987 Calculation of the inversion barriers of CF3 and NF3+ Chemical Physics Letters 10.1016/0009-2614(87)87071-9 hal-01598794
149 1986 Gas-Phase Reactivity of the HCO Radical with Unsaturated Hydrocarbons: An Experimental and Theoretical Study Journal of the American Chemical Society 10.1021/ja00274a002 hal-01598798
150 1985 Theoretical prediction of the IR spectra of nitrosamide and diazohydroxide Journal of Molecular Structure: THEOCHEM 10.1016/0166-1280(85)85077-6 hal-01598800
151 1985 Ab initio calculations of the inversion vibrational states of NF3 + Chemical Physics Letters 10.1016/0009-2614(85)85237-4 hal-01598801
152 1985 Charge perturbation approach to the calculation of molecular polarizabilities: Application to Li2 Physical Review A 10.1103/PhysRevA.31.2785 hal-01598799
153 1984 Some electrical properties of Li3+ and Li3− Molecular Physics 10.1080/00268978400100131 hal-01598802
154 1984 Static dipole polarizability of the lithium atom, cation, and anion Physical Review A 10.1103/PhysRevA.29.1 hal-01598803
155 1984 Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime Chemical Physics Letters 10.1016/0009-2614(84)80350-4 hal-01598805
156 1984 Ab initio CI study of the reaction between NH2 and NO Chemical Physics 10.1016/0301-0104(84)85323-9 hal-01598806
157 1984 The static dipole polarizabilities of the lithium dimer, its cation and anion Journal of Chemical Physics hal-01598804
158 1983 Etude des differents facteurs influencant le calcul ab initio des frequences vibrationnelles d'inversion. Application à la molécule d'ammoniac Journal of Molecular Structure 10.1016/0022-2860(83)90348-4 hal-01598807
159 1983 Ab initio SCF assignment of vibrational spectra of nitrosomethane Chemical Physics Letters 10.1016/0009-2614(83)87548-4 hal-01598808
160 1983 The quadrupole moments of Li2, Li2+ and Li3+ Chemical Physics Letters 10.1016/0009-2614(83)87378-3 hal-01598809
161 1982 Ab initio calculations of the inversion transitions of cyanamide Chemical Physics Letters 10.1016/0009-2614(82)83094-7 hal-01598812
162 1982 Analyse vibrationnelle des molécules tautomères de cyanamide et de carbodiimide à partir d'un calcul de fonctions d'onde moléculaires Journal of Molecular Structure: THEOCHEM 10.1016/0166-1280(82)80157-7 hal-01598810
163 1982 Theoretical study of the oxidation mechanism of NH2 Chemical Physics Letters 10.1016/0009-2614(82)83246-6 hal-01598811
164 1981 Etude theorique de l'acide peroxyformique: contribution vtbrationnelle a l'analyse conformationnelle Journal of Molecular Structure 10.1016/0022-2860(81)80095-6 hal-01598813
165 1979 Ab initio self-consistent field assignment of vibrational spectra of diimide, N2H2 Journal of Molecular Spectroscopy 10.1016/0022-2852(79)90221-2 hal-01598815
166 1979 Determination theorique du spectre de vibration moleculaire du formiate de methyle a partir de la methode PCILO Journal of Molecular Structure 10.1016/0022-2860(79)80245-8 hal-01598814
167 1977 Détermination théorique des spectres de vibrations moléculaires a partir de methodes semi-empiriques et ab initio: Cétène et diazométhane Spectrochimica Acta Part A: Molecular Spectroscopy 10.1016/0584-8539(77)80028-7 hal-01598816
168 1976 Étude expérimentale et théorique des intensités ir de l'isoxazole Journal of Molecular Structure 10.1016/0022-2860(76)80142-1 hal-01598817
169 1975 Détermination d'un champ de forces de valence pour la molécule d'isothiazole et ses dérivés deutéries. Spectrochimica Acta Part A: Molecular Spectroscopy 10.1016/0584-8539(75)80164-4 hal-01598818
170 1974 Étude des modes normaux de vibration du furanne et de dérivés substitués Journal of Molecular Structure 10.1016/0022-2860(74)80050-5 hal-01598819

Références complètes

  1. Claude Pouchan, Sandrine Thicoipe, Marco de la Pierre. DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2019, 138 (3), ⟨10.1007/s00214-019-2431-4⟩. ⟨hal-02094782⟩
  2. Claude Pouchan. Quantum molecular dynamic approach to modeling the vibrational spectra of propynenitrile and its 1:1 complexes with water. Computational and Theoretical Chemistry, Elsevier, 2019, 1162, pp.112499. ⟨10.1016/j.comptc.2019.06.004⟩. ⟨hal-02288751⟩
  3. Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan. Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation. Chemical Physics Letters, Elsevier, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩. ⟨hal-02093880⟩
  4. Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan. Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential. ChemPhysChem, Wiley-VCH Verlag, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩. ⟨hal-01803795⟩
  5. Nicolas Otero, Panaghiotis Karamanis, C. Pouchan. Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: π electron density as requirement to follow the B, N doping guidelines. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), ⟨10.1007/s00214-017-2189-5⟩. ⟨hal-01689444⟩
  6. M. de la Pierre, C. Pouchan. Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), ⟨10.1007/s00214-017-2191-y⟩. ⟨hal-01710449⟩
  7. Nicolas Otero, Claude Pouchan, Panaghiotis Karamanis. Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes. Journal of Materials Chemistry C, Royal Society of Chemistry, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩. ⟨hal-01598669⟩
  8. S. Thicoipe, P. Carbonnière, C. Pouchan. DFT modelling of the infrared spectra for isolated and aqueous forms of adenine. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (4), ⟨10.1007/s00214-017-2076-0⟩. ⟨hal-01499132⟩
  9. Nicolas Otero, K.E. El-Kelany, C. Pouchan, M. Rérat, Panaghiotis Karamanis. Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩. ⟨hal-01500049⟩
  10. Aggelos Avramopoulos, Nicolas Otero, Panaghiotis Karamanis, Claude Pouchan, Manthos G. Papadopoulos. A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C _\textrm60 or a Nucleobases. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩. ⟨hal-01494462⟩
  11. A. Avramopoulos, H. Reis, Nicolas Otero, Panaghiotis Karamanis, C. Pouchan, et al.. A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩. ⟨hal-01498751⟩
  12. Alain Dargelos, Claude Pouchan. Ab Initio Modeling of the IR Spectra of Dicyanoacetylene in the Region 100-4800 cm-1. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (31), pp.6270--6273. ⟨10.1021/acs.jpca.6b03266⟩. ⟨hal-01498753⟩
  13. P. Carbonnière, Claude Pouchan, R. Improta. Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (17), pp.11615-11626. ⟨10.1039/c4cp05265j⟩. ⟨hal-01598670⟩
  14. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Electric property variations in nanosized hexagonal boron nitride/graphene hybrids. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩. ⟨hal-01598672⟩
  15. Nicolas Otero, C. van Alsenoy, Claude Pouchan, Panaghiotis Karamanis. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. Journal of Computational Chemistry, Wiley, 2015, 36 (24), pp.1831-1841. ⟨10.1002/jcc.24003⟩. ⟨hal-01598671⟩
  16. Abdessamad Benidar, Didier Bégué, Falk Richter, Claude Pouchan, Mohammed Lahcini, et al.. Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.. ChemPhysChem, Wiley-VCH Verlag, 2015, 16 (4), pp.848-54. ⟨10.1002/cphc.201402712⟩. ⟨hal-01133037⟩
  17. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan, J.J. Torres, W. Tiznado, et al.. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study. Journal of Computational Chemistry, Wiley, 2014, 35 (11), pp.829-838. ⟨10.1002/jcc.23549⟩. ⟨hal-01598674⟩
  18. S. Thicoipe, P. Carbonnière, Claude Pouchan. Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine. Chemical Physics Letters, Elsevier, 2014, 591, pp.243-247. ⟨10.1016/j.cplett.2013.11.037⟩. ⟨hal-01598673⟩
  19. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework. Journal of the American Chemical Society, American Chemical Society, 2014, 136 (20), pp.7464-7473. ⟨10.1021/ja502631w⟩. ⟨hal-01598675⟩
  20. Falk Richter, Philippe Carbonnière, Claude Pouchan. Toward linear scaling: Locality of potential energy surface coupling in valence coordinates. International Journal of Quantum Chemistry, Wiley, 2014, 114 (20), pp.1401 - 1411. ⟨10.1002/qua.24694⟩. ⟨hal-01623001⟩
  21. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Erratum: Comment on:"Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons." (Journal of Materials Chemistry C (2013) 1 (3035-3040) DOI: 10.1039/C3TC00922J). Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (48), pp.8223. ⟨10.1039/c3tc90148c⟩. ⟨hal-01598683⟩
  22. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Comment on "planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons" by G.-L. Chai, C.-S. Lin and W.-D. Cheng, J. Mater. Chem., 2012, 22, 11303. Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (17), pp.3035-3040. ⟨10.1039/c3tc00922j⟩. ⟨hal-01598680⟩
  23. Panaghiotis Karamanis, Claude Pouchan. Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩. ⟨hal-01598677⟩
  24. Panaghiotis Karamanis, Claude Pouchan. Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene". Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩. ⟨hal-01598679⟩
  25. S. Thicoipe, P. Carbonnière, Claude Pouchan. Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (28), pp.11646-11652. ⟨10.1039/c3cp50424g⟩. ⟨hal-01598684⟩
  26. S. Thicoipe, Philippe Carbonnière, Claude Pouchan. 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.. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩. ⟨hal-01546017⟩
  27. P. Carbonnière, S. Thicoipe, Claude Pouchan. Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: The case of the hydrated nitrate aerosols. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (18), pp.3826-3834. ⟨10.1021/jp309785q⟩. ⟨hal-01598681⟩
  28. Nicolas Otero, C. van Alsenoy, Panaghiotis Karamanis, Claude Pouchan. Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study. Computational and Theoretical Chemistry, Elsevier, 2013, 1021, pp.114-123. ⟨10.1016/j.comptc.2013.06.037⟩. ⟨hal-01598682⟩
  29. M. de la Pierre, Panaghiotis Karamanis, J. Baima, Roberto Orlando, Claude Pouchan, et al.. Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (5), pp.2222-2229. ⟨10.1021/jp3103436⟩. ⟨hal-01598678⟩
  30. E.N. Koukaras, A.D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, A. Avramopoulos, et al.. Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions. Journal of Computational Chemistry, Wiley, 2012, 33 (10), pp.1068-1079. ⟨10.1002/jcc.22938⟩. ⟨hal-01598686⟩
  31. Panaghiotis Karamanis, Claude Pouchan. Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (21), pp.11808-11819. ⟨10.1021/jp3026573⟩. ⟨hal-01598685⟩
  32. P. Carbonnière, Claude Pouchan. Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131 (3), pp.1-8. ⟨10.1007/s00214-012-1183-1⟩. ⟨hal-01598687⟩
  33. A. Dkhissi, F. Ouhib, A. Chaalane, R.C. Hiorns, Christine Lartigau-Dagron, et al.. Theoretical and experimental study of low band gap polymers for organic solar cells. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (16), pp.5613-5619. ⟨10.1039/c2cp40170c⟩. ⟨hal-01559912⟩
  34. Falk Richter, P. Carbonnière, Alain Dargelos, Claude Pouchan. An adaptive potential energy surface generation method using curvilinear valence coordinates. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (22), ⟨10.1063/1.4724305⟩. ⟨hal-01598688⟩
  35. Didier Bégué, Claude Pouchan, Jean-Claude Guillemin, Abdessamad Benidar. Anharmonic treatment of vibrational resonance polyads--the diborane: a critical case for numerical methods. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131, pp.1122. ⟨10.1007/s00214-012-1122-1⟩. ⟨hal-00904692⟩
  36. Remi Marchal, Philippe Carbonniere, Claude Pouchan. Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.. Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩. ⟨hal-01070116⟩
  37. Frédéric Labat, Claude Pouchan, C. Adamo, G.E. Scuseria. Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice. Journal of Computational Chemistry, Wiley, 2011, 32 (10), pp.2177-2185. ⟨10.1002/jcc.21801⟩. ⟨hal-01598697⟩
  38. Panaghiotis Karamanis, Claude Pouchan, C.A. Weatherford, G.L. Gutsev. Evolution of properties in prolate (GaAs) n clusters. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (1), pp.97-107. ⟨10.1021/jp107720m⟩. ⟨hal-01598695⟩
  39. Rémi Marchal, P. Carbonnière, Claude Pouchan. On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8). Journal of computational and theoretical nanoscience, American Scientific Publishers, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩. ⟨hal-01598694⟩
  40. S. Hayashi, Alain Dargelos, Claude Pouchan. Theoretical study of the low lying states of Al2As: Towards a reliable description. Chemical Physics Letters, Elsevier, 2011, 507 (1-3), pp.37-41. ⟨10.1016/j.cplett.2011.03.049⟩. ⟨hal-01598696⟩
  41. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩. ⟨hal-01598698⟩
  42. Panaghiotis Karamanis, Claude Pouchan. On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters. International Journal of Quantum Chemistry, Wiley, 2011, 111 (4), pp.788-796. ⟨10.1002/qua.22854⟩. ⟨hal-01598693⟩
  43. R. Marchal, Didier Bégué, Anna Chrostowska, Claude Pouchan. The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds. Chemical Physics Letters, Elsevier, 2010, 493 (1-3), pp.24--26. ⟨10.1016/j.cplett.2010.04.047⟩. ⟨hal-01566336⟩
  44. S. Hayashi, Alain Dargelos, Claude Pouchan. Theoretical study of the low lying states of Ga2X (X = P, As). Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (35), pp.9515-9522. ⟨10.1021/jp102943q⟩. ⟨hal-01598701⟩
  45. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10). Chemical Physics Letters, Elsevier, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩. ⟨hal-01598703⟩
  46. P. Carbonnière, Alain Dargelos, Claude Pouchan. The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 125 (3-6), pp.543-554. ⟨10.1007/s00214-009-0689-7⟩. ⟨hal-01598700⟩
  47. D. Xenides, Panaghiotis Karamanis, Claude Pouchan. A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m + n = 7, n = 0-7) clusters. Chemical Physics Letters, Elsevier, 2010, 498 (1-3), pp.134-139. ⟨10.1016/j.cplett.2010.08.050⟩. ⟨hal-01598704⟩
  48. Rémi Marchal, P. Carbonnière, Claude Pouchan. 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. International Journal of Quantum Chemistry, Wiley, 2010, 110 (12), pp.2256-2259. ⟨10.1002/qua.22534⟩. ⟨hal-01598702⟩
  49. P. Carbonnière, Claude Pouchan. Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example. International Journal of Quantum Chemistry, Wiley, 2010, 110 (3), pp.578-585. ⟨10.1002/qua.22107⟩. ⟨hal-01598699⟩
  50. Claude Pouchan, Philippe Carbonnière. Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra. Chinese Journal of Chemical Physics, Science Press, 2009, 22 (2), pp.123-128. ⟨10.1088/1674-0068/22/02/123-128⟩. ⟨hal-01598713⟩
  51. A. Dkhissi, J.M. Ducéré, R. Blossey, Claude Pouchan. Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?. Journal of Computational Chemistry, Wiley, 2009, 30 (8), pp.1179-1184. ⟨10.1002/jcc.21119⟩. ⟨hal-01598708⟩
  52. Panaghiotis Karamanis, Claude Pouchan. How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study. Chemical Physics Letters, Elsevier, 2009, 474 (1-3), pp.162-167. ⟨10.1016/j.cplett.2009.04.047⟩. ⟨hal-01598706⟩
  53. Philippe Carbonnière, Alain Dargelos, I. Ciofini, C. Adamo, Claude Pouchan. Vibrational analysis of glycine radical: A comparative ab initio static and dynamic study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (21), pp.4375-4384. ⟨10.1039/b817468g⟩. ⟨hal-01598705⟩
  54. Frédéric Labat, Claude Pouchan. Adsorption of cyanodiacetylene on ice: A periodic approach. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (27), pp.5833-5842. ⟨10.1039/b817809g⟩. ⟨hal-01598712⟩
  55. Marion Guillaume, B. Champagne, Didier Bégué, Claude Pouchan. Electrostatic interaction schemes for evaluating the polarizability of silicon clusters. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (13), ⟨10.1063/1.3104629⟩. ⟨hal-01598707⟩
  56. Rémi Marchal, Philippe Carbonnière, Claude Pouchan. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), ⟨10.1063/1.3216382⟩. ⟨hal-01598711⟩
  57. Rémi Marchal, Didier Bégué, Claude Pouchan, Jean-Claude Guillemin, Abdessamad Benidar. Vibrational spectra of vinylarsine: A joint experimental and anharmonic theoretical study. Chemical Physics Letters, Elsevier, 2009, 480 (1-3), pp.31-36. ⟨10.1016/J.CPLETT.2009.08.048⟩. ⟨hal-00662609⟩
  58. Panaghiotis Karamanis, Philippe Carbonnière, Claude Pouchan. Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters. Physical Review A, American Physical Society 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩. ⟨hal-01598710⟩
  59. F. Ouhib, A. Dkhissi, Pierre Iratcabal, R.C. Hiorns, Abdel Khoukh, et al.. Electronic structure and optical properties of poly[3-(4-octylphenoxy) thiophene]: experimental and theoretical studies. Journal of Polymer Science Part A: Polymer Chemistry, Wiley, 2008, 46 (22), pp.7505-7516. ⟨10.1002/pola.23056⟩. ⟨hal-01559900⟩
  60. Philippe Carbonnière, Claude Pouchan. Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method. Chemical Physics Letters, Elsevier, 2008, 462 (4-6), pp.169-172. ⟨10.1016/j.cplett.2008.07.056⟩. ⟨hal-01598714⟩
  61. A. Chrissanthopoulos, Claude Pouchan. A density functional investigation of the structural and vibrational properties of the highly symmetric molecules M4O6, M4O10 (M = P, As, Sb, Bi). Vibrational Spectroscopy, 2008, 48 (1), pp.135-141. ⟨10.1016/j.vibspec.2008.02.012⟩. ⟨hal-01598716⟩
  62. Panaghiotis Karamanis, Claude Pouchan, J. Leszczynskr. Electric dipole (hyper)polarizabilities of selected X2Y 2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (51), pp.13662-13671. ⟨10.1021/jp8071603⟩. ⟨hal-01598719⟩
  63. Rémi Marchal, Philippe Carbonnière, Didier Bégué, Claude Pouchan. Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations. Chemical Physics Letters, Elsevier, 2008, 453 (1-3), pp.49-54. ⟨10.1016/j.cplett.2007.12.079⟩. ⟨hal-01598715⟩
  64. G. Maroulis, Claude Pouchan. A comparative study of the dipole-quadrupole and dipole-octopole polarizability of the CdS and CdSe tetramers. Chemical Physics Letters, Elsevier, 2008, 464 (1-3), pp.16-20. ⟨10.1016/j.cplett.2008.08.093⟩. ⟨hal-01598718⟩
  65. Brahim Khater, J.-C. Guillemin, Abdessamad Benidar, Didier Begue, Claude Pouchan. Vinylphosphine-borane: Synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations. The Journal of physical chemistry, American Chemical Society (ACS), 2008, 129, pp.224308/1-224308/11. ⟨10.1063/1.3035902⟩. ⟨hal-00403234⟩
  66. Panaghiotis Karamanis, Claude Pouchan, G. Maroulis. Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations. Physical Review A, American Physical Society 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩. ⟨hal-01598717⟩
  67. K. Karaky, Laurent Billon, C. Pouchan, J. Desbrieres. Amphiphilic gradient copolymers shape composition influence on the surface/bulk properties. Macromolecules, American Chemical Society, 2007, 40 (3), pp.458-464. ⟨10.1021/ma062456s⟩. ⟨hal-01582040⟩
  68. Didier Bégué, Claude Pouchan. Vibrational anharmonic calculations in solution: Performance of various DFT approaches. Journal of Computational Chemistry, Wiley, 2007, 28 (8), pp.1456-1462. ⟨10.1002/jcc.20693⟩. ⟨hal-01598724⟩
  69. B. Champagne, Marion Guillaume, Didier Bégué, Claude Pouchan. Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8). Journal of Computational Methods in Sciences and Engineering, IOS Press, 2007, 7 (3-4), pp.297-304. ⟨hal-01598721⟩
  70. Panaghiotis Karamanis, D. Zhang-Negrerie, Claude Pouchan. A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si6 ground state. Chemical Physics, Elsevier, 2007, 331 (2-3), pp.417-426. ⟨10.1016/j.chemphys.2006.11.013⟩. ⟨hal-01598720⟩
  71. G. Maroulis, Panaghiotis Karamanis, Claude Pouchan. Hyperpolarizability of GaAs dimer is not negative. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩. ⟨hal-01598725⟩
  72. Panaghiotis Karamanis, Didier Bégué, Claude Pouchan. Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9). Journal of Chemical Physics, American Institute of Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩. ⟨hal-01598723⟩
  73. Abdessamad Benidar, Jean-Claude Guillemin, Didier Bégué, Claude Pouchan. Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (43), pp.10961-10968. ⟨10.1021/jp074244i⟩. ⟨hal-00404303⟩
  74. Didier Bégué, Jean-Marc Sotiropoulos, Claude Pouchan, D.Y. Zhang. Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods. Canadian Journal of Chemistry, NRC Research Press, 2006, 84 (1), pp.5-9. ⟨10.1139/v05-257⟩. ⟨hal-01598732⟩
  75. J.B. Mensah, Michel Gelize, Y.G.S. Atohoun, Claude Pouchan. An ab initio study of hydrotreating of thiirene and thiirane on MoS 3H3 + catalytic site. Bulletin of the Chemical Society of Ethiopia, Chemical Society of Ethiopia, 2006, 20 (2), pp.295-308. ⟨hal-01598733⟩
  76. Philippe Carbonnière, I. Ciofini, C. Adamo, Claude Pouchan. Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study. Chemical Physics Letters, Elsevier, 2006, 429 (1-3), pp.52-57. ⟨10.1016/j.cplett.2006.08.010⟩. ⟨hal-01598736⟩
  77. Didier Bégué, S. Elissalde, Eve Péré, Pierre Iratcabal, C. Pouchan. New theoretical and experimental infrared results on formaldehyde in solution. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (25), pp.7793-7800. ⟨10.1021/jp061572u⟩. ⟨hal-01581874⟩
  78. Didier Bégué, Claude Pouchan, G. Maroulis, D.Y. Zhang. The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2006, 6 (1-4), pp.223-231. ⟨hal-01598730⟩
  79. Panaghiotis Karamanis, G. Maroulis, Claude Pouchan. 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. Chemical Physics, Elsevier, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩. ⟨hal-01598734⟩
  80. N. Gohaud, Didier Bégué, Claude Pouchan. New results on methylalkali systems: Accurate vibrational study of methylsodium. Chemical Physics Letters, Elsevier, 2006, 420 (4-6), pp.453-458. ⟨10.1016/j.cplett.2006.01.018⟩. ⟨hal-01598729⟩
  81. Didier Bégué, N. Gohaud, Ross Brown, Claude Pouchan. An single program multiple data strategy for calculation of anharmonic vibrations. Journal of Mathematical Chemistry, Springer Verlag (Germany), 2006, 40 (3), pp.197-211. ⟨10.1007/s10910-006-9163-0⟩. ⟨hal-01598735⟩
  82. K. Karaky, Eve Péré, Claude Pouchan, Jacques Desbrières, Christophe Derail, et al.. Effect of the synthetic methodology on molecular architecture: From statistical to gradient copolymers. Soft Matter, Royal Society of Chemistry, 2006, 2 (9), pp.770-778. ⟨10.1039/b607797h⟩. ⟨hal-01581873⟩
  83. Khaled Karaky, Eve Péré, Claude Pouchan, Jacques Desbrières, Christophe Derail, et al.. Effect of the synthetic methodology on molecular architecture : from statistical to gradient copolymers. Soft Matter, Royal Society of Chemistry, 2006, 2, pp.770-778. ⟨hal-00121439⟩
  84. Didier Bégué, Abdessamad Benidar, Claude Pouchan. The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential. Chemical Physics Letters, Elsevier, 2006, 430 (1-3), pp.215-220. ⟨10.1016/j.cplett.2006.08.129⟩. ⟨hal-00653453⟩
  85. Panaghiotis Karamanis, G. Maroulis, Claude Pouchan. Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations. Journal of Chemical Physics, American Institute of Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩. ⟨hal-01598731⟩
  86. Claude Pouchan, D. Jacquemin, E.A. Perpète, D.Y. Zhang. Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile. Chemical Physics Letters, Elsevier, 2005, 408 (4-6), pp.226-231. ⟨10.1016/j.cplett.2005.04.003⟩. ⟨hal-01598746⟩
  87. Philippe Carbonnière, T. Lucca, Claude Pouchan, N. Rega, V. Barone. Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. Journal of Computational Chemistry, Wiley, 2005, 26 (4), pp.384-388. ⟨10.1002/jcc.20170⟩. ⟨hal-01598739⟩
  88. N. Gohaud, Didier Bégué, Clovis Darrigan, Claude Pouchan. Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2. Journal of Computational Chemistry, Wiley, 2005, 26 (7), pp.743-754. ⟨10.1002/jcc.20204⟩. ⟨hal-01549707⟩
  89. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field. Chemical Physics Letters, Elsevier, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩. ⟨hal-01598745⟩
  90. Didier Bégué, Philippe Carbonnière, Claude Pouchan. Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile. Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩. ⟨hal-01598737⟩
  91. K. Ellingsen, T. Saue, Claude Pouchan, O. Gropen. An ab initio study of the electronic spectrum of Zn2 including spin-orbit coupling. Chemical Physics, Elsevier, 2005, 311 (1-2 SPEC.ISS.), pp.35-44. ⟨10.1016/j.chemphys.2004.09.038⟩. ⟨hal-01598738⟩
  92. D.Y. Zhang, Claude Pouchan, E.A. Perpète, D. Jacquemin. Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne. Chemical Physics Letters, Elsevier, 2005, 416 (4-6), pp.277-281. ⟨10.1016/j.cplett.2005.09.095⟩. ⟨hal-01598743⟩
  93. N. Makhoukhi, Eve Péré, R. Creff, Claude Pouchan. Determination of the composition of a mixture of gases by infrared analysis and chemometric methods. Journal of Molecular Structure, Elsevier, 2005, 744, pp.855-859. ⟨10.1016/j.molstruc.2005.01.021⟩. ⟨hal-01581876⟩
  94. N. Gohaud, Didier Bégué, Claude Pouchan. Vibrational spectra of methyllithium and its aggregates: A new interpretation from ab initio anharmonic calculations. Chemical Physics, Elsevier, 2005, 310 (1-3), pp.85-96. ⟨10.1016/j.chemphys.2004.10.016⟩. ⟨hal-01598740⟩
  95. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case. Chemical Physics Letters, Elsevier, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩. ⟨hal-01598742⟩
  96. V. Barone, Philippe Carbonnière, Claude Pouchan. Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (22), ⟨10.1063/1.1924592⟩. ⟨hal-01598744⟩
  97. N. Gohaud, Didier Bégué, Claude Pouchan. Accurate vibrational spectra of methylpotassium using a hybrid CCSD(T)/B3LYP approach and a variational treatment. International Journal of Quantum Chemistry, Wiley, 2005, 104 (5), pp.773-781. ⟨10.1002/qua.20584⟩. ⟨hal-01598741⟩
  98. Philippe Carbonnière, Didier Bégué, Claude Pouchan. DFT quartic force field of acetonitrile by using a generalized least-squares procedure. Chemical Physics Letters, Elsevier, 2004, 393 (1-3), pp.92-97. ⟨10.1016/j.cplett.2004.05.109⟩. ⟨hal-01598748⟩
  99. Philippe Carbonnière, Didier Bégué, Alain Dargelos, Claude Pouchan. Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design. Chemical Physics, Elsevier, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩. ⟨hal-01598749⟩
  100. D.Y. Zhang, Didier Bégué, Claude Pouchan. Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12. Chemical Physics Letters, Elsevier, 2004, 398 (4-6), pp.283-286. ⟨10.1016/j.cplett.2004.09.080⟩. ⟨hal-01598751⟩
  101. C. Clavaguéra-Sarrio, N. Ismail, C.J. Marsden, Didier Bégué, Claude Pouchan. Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY. Chemical Physics, Elsevier, 2004, 302 (1-3), pp.1-11. ⟨10.1016/j.chemphys.2004.03.011⟩. ⟨hal-01598747⟩
  102. Claude Pouchan, Didier Bégué, D.Y. Zhang. Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10). Journal of Chemical Physics, American Institute of Physics, 2004, 121 (10), pp.4628-4634. ⟨10.1063/1.1768166⟩. ⟨hal-01598750⟩
  103. Mohammadou MÉrawa, Didier Bégué, Claude Pouchan. Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+. Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.157-161. ⟨10.1016/S0166-1280(03)00270-7⟩. ⟨hal-01598755⟩
  104. G. Maroulis, Claude Pouchan. Static dipole (hyper)polarizability of the silicon atom. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2003, 36 (10), pp.2011-2017. ⟨10.1088/0953-4075/36/10/311⟩. ⟨hal-01598754⟩
  105. G. Maroulis, Claude Pouchan. Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)n, n = 1, 2, and 4. Journal of Physical Chemistry B, American Chemical Society, 2003, 107 (39), pp.10683-10686. ⟨hal-01598756⟩
  106. G. Maroulis, Claude Pouchan. Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si4 as a test case. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2003, 5 (10), pp.1992-1995. ⟨10.1039/b301441j⟩. ⟨hal-01598752⟩
  107. G. Maroulis, Didier Bégué, Claude Pouchan. Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations. Journal of Chemical Physics, American Institute of Physics, 2003, 119 (2), pp.794-797. ⟨10.1063/1.1576210⟩. ⟨hal-01598753⟩
  108. Philippe Carbonnière, Didier Bégué, Claude Pouchan. Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF. Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩. ⟨hal-01598757⟩
  109. Claude Pouchan, Michel Gelize-Duvignau. Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field. Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, 594 (3), pp.173-178. ⟨10.1016/S0166-1280(02)00277-4⟩. ⟨hal-01598758⟩
  110. K. Ellingsen, M. MÉrawa, M. Rérat, Claude Pouchan, O. Gropen. Dynamic dipole polarizabilities for the ground 4 1S and the low-lying 4 1,3P and 5 1,3S excited states of Zn. Calculation of long-range coefficients of Zn2. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2001, 34 (12), pp.2313-2323. ⟨10.1088/0953-4075/34/12/302⟩. ⟨hal-01598762⟩
  111. Didier Bégué, Claude Pouchan. Density Functional Finite Cluster Method for Polarizability of Large BeN Three-Dimensional Systems. Journal of Computational Chemistry, Wiley, 2001, 22 (2), pp.230-240. ⟨10.1002/1096-987X(20010130)22:23.0.CO;2-J⟩. ⟨hal-01598760⟩
  112. Didier Bégué, Philippe Carbonnière, Claude Pouchan. CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO-. Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (50), pp.11379-11382. ⟨hal-01598764⟩
  113. A. Chrissanthopoulos, Claude Pouchan, G.N. Papatheodorou. Structural investigation of vanadium - Sodium metaphosphate glasses. Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, 2001, 56 (11), pp.773-776. ⟨hal-01598763⟩
  114. Claude Pouchan, M. Aouni, Didier Bégué. Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200-2000 cm-1. Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.352-356. ⟨10.1016/S0009-2614(00)01475-5⟩. ⟨hal-01598759⟩
  115. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states. Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.403-410. ⟨10.1016/S0009-2614(00)01317-8⟩. ⟨hal-01598761⟩
  116. P.J.A. Ribeiro-Claro, J.J.C. Teixeira-Dias, C. Delmas, Claude Pouchan. Conformational study of α,2-dimethylstyrene: Raman and FT-IR spectra and ab initio calculations. Vibrational Spectroscopy, 2000, 24 (1), pp.29-36. ⟨10.1016/S0924-2031(00)00077-1⟩. ⟨hal-01598765⟩
  117. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4). Chemical Physics Letters, Elsevier, 1999, 301 (1-2), pp.43-52. ⟨hal-01598767⟩
  118. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Long-range coefficients for the low-lying electronic states of BeLi and Be2. Journal of Chemical Physics, American Institute of Physics, 1999, 110 (4), pp.2051-2058. ⟨hal-01598766⟩
  119. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic scalar and tensor polarizabilities for the low-lying 21P0 and 23P0 states of Be. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 1998, 31 (23), pp.5077-5084. ⟨10.1088/0953-4075/31/23/006⟩. ⟨hal-01598770⟩
  120. G. Maroulis, Claude Pouchan. Molecules in static electric fields: Linear and nonlinear polarizability of HC≡N and HC≡P. Physical Review A, American Physical Society 1998, 57 (4), pp.2440-2447. ⟨hal-01598769⟩
  121. Didier Bégué, M. MÉrawa, Claude Pouchan. Dynamic dipole and quadrupole polarizabilities for the ground 2 1S and the low-lying 3 1S and 3 3S states of Be. Physical Review A, American Physical Society 1998, 57 (4), pp.2470-2476. ⟨hal-01598768⟩
  122. Claude Pouchan, M. Rérat, G. Maroulis. Frequency-dependent dipole and quadrupole polarizabilities for the ground 2P0 state of boron. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 1997, 30 (2), pp.167-176. ⟨10.1088/0953-4075/30/2/012⟩. ⟨hal-01598771⟩
  123. K. Zaki, M. Gélizé-Duvignau, Claude Pouchan. Ab initio Cl calculations of the anharmonic force field of methylene-imine CH2NH [Calcul ab initio du champ de force quartique et du spectre vibrationnel anharmonique de la molecule de methylene-imine H2CNH]. Journal de Chimie Physique et de Physico-Chimie Biologique, 1997, 94 (1), pp.37-53. ⟨hal-01598772⟩
  124. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC]. Journal de Chimie Physique et de Physico-Chimie Biologique, 1997, 94 (9), pp.1553-1567. ⟨hal-01598773⟩
  125. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chemical Physics Letters, Elsevier, 1997, 280 (3-4), pp.203-211. ⟨hal-01598775⟩
  126. G. Maroulis, Claude Pouchan. Dipole polarizability and hyperpolarizability of FCN, ClCN, BrCN and ICN. Chemical Physics, Elsevier, 1997, 215 (1), pp.67-76. ⟨hal-01598776⟩
  127. Claude Pouchan, K. Zaki. Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm-1. Journal of Chemical Physics, American Institute of Physics, 1997, 107 (2), pp.342-345. ⟨hal-01598774⟩
  128. K. Zaki, Claude Pouchan. Calcul ab initio des fréquences vibrationnelles enharmoniques de Hobo. Journal de Chimie Physique et de Physico-Chimie Biologique, 1996, 93 (3), pp.563-574. ⟨hal-01598778⟩
  129. Claude Pouchan, M. Rérat. Long-range coefficients for the low-lying electronic states of liB. Chemical Physics Letters, Elsevier, 1996, 257 (3-4), pp.409-413. ⟨hal-01598777⟩
  130. G. Maroulis, Claude Pouchan. Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large gaussian basis sets. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 1996, 93 (3), pp.131-140. ⟨hal-01598779⟩
  131. K. Zaki, Claude Pouchan. Vibrational analysis of orthoboric acid H3BO3 from ab initio second-order perturbation calculations. Chemical Physics Letters, Elsevier, 1995, 236 (1-2), pp.184-188. ⟨10.1016/0009-2614(95)00172-Z⟩. ⟨hal-01598781⟩
  132. I. Meurisse, P.J.A. Ribeiro‐claro, J.J.C. Teixeira‐dias, Claude Pouchan. Conformational equilibria for 3‐methylstyrene: Raman and FTIR spectra and ab initio calculations. Journal of Raman Spectroscopy, Wiley, 1995, 26 (12), pp.1033-1037. ⟨10.1002/jrs.1250261203⟩. ⟨hal-01598780⟩
  133. M. Rérat, Claude Pouchan. Dynamic scalar and tensor polarizabilities of the 2 1P and 2 3P states of He. Physical Review A, American Physical Society 1994, 49 (2), pp.829-832. ⟨10.1103/PhysRevA.49.829⟩. ⟨hal-01598783⟩
  134. M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic polarizabilities and Van der Waals coefficients for the ground 2 2S and excited 2 4Po states of Li. Physical Review A, American Physical Society 1994, 49 (4), pp.2493-2497. ⟨10.1103/PhysRevA.49.2493⟩. ⟨hal-01598782⟩
  135. M. Rérat, M. Caffarel, Claude Pouchan. Dynamic polarizabilities and van der Waals coefficients of the 2 1S and 2 3S metastable states of helium. Physical Review A, American Physical Society 1993, 48 (1), pp.161-165. ⟨10.1103/PhysRevA.48.161⟩. ⟨hal-01598784⟩
  136. M. Caffarel, M. Rérat, Claude Pouchan. 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. Physical Review A, American Physical Society 1993, 47 (5), pp.3704-3717. ⟨10.1103/PhysRevA.47.3704⟩. ⟨hal-01598785⟩
  137. G.S.F. d'Alva Torres, Claude Pouchan. Hydrogen bonding between substituted phenols and ch3cooch3 or ch2cicooch3: An ftir spectroscopic study. Spectroscopy Letters, 1993, 26 (5), pp.913-922. ⟨10.1080/00387019308011581⟩. ⟨hal-01598786⟩
  138. Isabelle Baraille, Claude Pouchan, Francis Marinelli, Michel Roche. Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys. Chemical Physics Letters, Elsevier, 1993, 207 (2), pp.203-207. ⟨10.1016/0009-2614(93)87015-U⟩. ⟨hal-01536041⟩
  139. M. Rérat, M. MÉrawa, Claude Pouchan. Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH. Physical Review A, American Physical Society 1992, 46 (9), pp.5471-5477. ⟨10.1103/PhysRevA.46.5471⟩. ⟨hal-01598787⟩
  140. M. Rérat, Claude Pouchan, M. Tadjeddine, J.P. Flament, H.P. Gervais, et al.. Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and CO. Physical Review A, American Physical Society 1991, 43 (11), pp.5832-5846. ⟨10.1103/PhysRevA.43.5832⟩. ⟨hal-01598789⟩
  141. A. Lichanot, Claude Pouchan. Chemical and thermodynamic properties of o-, m- and p-fluorotoluene. Thermochimica Acta, 1990, 158 (2), pp.327-334. ⟨10.1016/0040-6031(90)80080-I⟩. ⟨hal-01598790⟩
  142. M. Papailhou, Claude Pouchan, Alain Dargelos. A theoretical study of the vibrational structure of the 2A1 band in NF3: Potential curves and Franck-Condon analysis. Chemical Physics Letters, Elsevier, 1989, 155 (4-5), pp.406-412. ⟨10.1016/0009-2614(89)87177-5⟩. ⟨hal-01598792⟩
  143. J.F. Sanz, A. Marquez, Claude Pouchan. Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions. Chemical Physics, Elsevier, 1989, 130 (1-3), pp.451-456. ⟨10.1016/0301-0104(89)87073-9⟩. ⟨hal-01598791⟩
  144. Claude Pouchan, G. Lespes, Alain Dargelos. Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations. Journal of Physical Chemistry, 1988, 92 (1), pp.28-33. ⟨hal-01598793⟩
  145. Claude Pouchan. An ab initio CI investigation of structure and bonding in LiC2H2 complexes. Chemical Physics, Elsevier, 1987, 111 (1), pp.87-95. ⟨10.1016/0301-0104(87)87009-X⟩. ⟨hal-01598795⟩
  146. D.M. Bishop, Claude Pouchan. Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2. Chemical Physics Letters, Elsevier, 1987, 139 (6), pp.531-534. ⟨10.1016/0009-2614(87)87337-2⟩. ⟨hal-01598796⟩
  147. Claude Pouchan, B. Lam, D.M. Bishop. A theoretical study of the reaction between NH2 and HO2. Journal of Physical Chemistry, 1987, 91 (18), pp.4809-4813. ⟨hal-01598797⟩
  148. Claude Pouchan, M. Papailhou. Calculation of the inversion barriers of CF3 and NF3+. Chemical Physics Letters, Elsevier, 1987, 133 (4), pp.298-302. ⟨10.1016/0009-2614(87)87071-9⟩. ⟨hal-01598794⟩
  149. R. Lesclaux, P. Roussel, B. Veyret, Claude Pouchan. Gas-Phase Reactivity of the HCO Radical with Unsaturated Hydrocarbons: An Experimental and Theoretical Study. Journal of the American Chemical Society, American Chemical Society, 1986, 108 (14), pp.3872-3879. ⟨10.1021/ja00274a002⟩. ⟨hal-01598798⟩
  150. H. Abou-Rachid, Claude Pouchan. Theoretical prediction of the IR spectra of nitrosamide and diazohydroxide. Journal of Molecular Structure: THEOCHEM, Elsevier, 1985, 22 (1-5), pp.299-304. ⟨10.1016/0166-1280(85)85077-6⟩. ⟨hal-01598800⟩
  151. Claude Pouchan. Ab initio calculations of the inversion vibrational states of NF3 +. Chemical Physics Letters, Elsevier, 1985, 117 (4), pp.326-330. ⟨10.1016/0009-2614(85)85237-4⟩. ⟨hal-01598801⟩
  152. D.M. Bishop, M. Chaillet, C. Larrieu, Claude Pouchan. Charge perturbation approach to the calculation of molecular polarizabilities: Application to Li2. Physical Review A, American Physical Society 1985, 31 (5), pp.2785-2793. ⟨10.1103/PhysRevA.31.2785⟩. ⟨hal-01598799⟩
  153. D.M. Bishop, M. Chaillet, K. Larrieu, Claude Pouchan. Some electrical properties of Li3+ and Li3−. Molecular Physics, 1984, 51 (1), pp.179-183. ⟨10.1080/00268978400100131⟩. ⟨hal-01598802⟩
  154. Claude Pouchan, D.M. Bishop. Static dipole polarizability of the lithium atom, cation, and anion. Physical Review A, American Physical Society 1984, 29 (1), pp.1-5. ⟨10.1103/PhysRevA.29.1⟩. ⟨hal-01598803⟩
  155. J.P. Dognon, Claude Pouchan, Alain Dargelos, J.P. Flament. Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime. Chemical Physics Letters, Elsevier, 1984, 109 (5), pp.492-499. ⟨10.1016/0009-2614(84)80350-4⟩. ⟨hal-01598805⟩
  156. H. Abou-Rachid, Claude Pouchan, M. Chaillet. Ab initio CI study of the reaction between NH2 and NO. Chemical Physics, Elsevier, 1984, 90 (3-4), pp.243-255. ⟨10.1016/0301-0104(84)85323-9⟩. ⟨hal-01598806⟩
  157. D.M. Bishop, Claude Pouchan. The static dipole polarizabilities of the lithium dimer, its cation and anion. Journal of Chemical Physics, American Institute of Physics, 1984, 80 (2), pp.789-793. ⟨hal-01598804⟩
  158. A. Daoudi, Claude Pouchan. Etude des differents facteurs influencant le calcul ab initio des frequences vibrationnelles d'inversion. Application à la molécule d'ammoniac. Journal of Molecular Structure, Elsevier, 1983, 92 (C), pp.31-44. ⟨10.1016/0022-2860(83)90348-4⟩. ⟨hal-01598807⟩
  159. J.P. Dognon, Claude Pouchan, Alain Dargelos. Ab initio SCF assignment of vibrational spectra of nitrosomethane. Chemical Physics Letters, Elsevier, 1983, 99 (4), pp.316-321. ⟨10.1016/0009-2614(83)87548-4⟩. ⟨hal-01598808⟩
  160. D.M. Bishop, Claude Pouchan. The quadrupole moments of Li2, Li2+ and Li3+. Chemical Physics Letters, Elsevier, 1983, 102 (2-3), pp.132-134. ⟨10.1016/0009-2614(83)87378-3⟩. ⟨hal-01598809⟩
  161. A. Daoudi, Claude Pouchan, H. Sauvaitre. Ab initio calculations of the inversion transitions of cyanamide. Chemical Physics Letters, Elsevier, 1982, 91 (6), pp.477-483. ⟨10.1016/0009-2614(82)83094-7⟩. ⟨hal-01598812⟩
  162. A. Daoudi, Claude Pouchan, H. Sauvaitre. Analyse vibrationnelle des molécules tautomères de cyanamide et de carbodiimide à partir d'un calcul de fonctions d'onde moléculaires. Journal of Molecular Structure: THEOCHEM, Elsevier, 1982, 89 (1-2), pp.103-113. ⟨10.1016/0166-1280(82)80157-7⟩. ⟨hal-01598810⟩
  163. Claude Pouchan, M. Chaillet. Theoretical study of the oxidation mechanism of NH2. Chemical Physics Letters, Elsevier, 1982, 90 (4), pp.310-316. ⟨10.1016/0009-2614(82)83246-6⟩. ⟨hal-01598811⟩
  164. Claude Pouchan, M. Chaillet. Etude theorique de l'acide peroxyformique: contribution vtbrationnelle a l'analyse conformationnelle. Journal of Molecular Structure, Elsevier, 1981, 70 (C), pp.77-85. ⟨10.1016/0022-2860(81)80095-6⟩. ⟨hal-01598813⟩
  165. Claude Pouchan, Alain Dargelos, M. Chaillet. Ab initio self-consistent field assignment of vibrational spectra of diimide, N2H2. Journal of Molecular Spectroscopy, Elsevier, 1979, 76 (1-3), pp.118-130. ⟨10.1016/0022-2852(79)90221-2⟩. ⟨hal-01598815⟩
  166. E.B. Marmar, Claude Pouchan, Alain Dargelos, M. Chaillet. Determination theorique du spectre de vibration moleculaire du formiate de methyle a partir de la methode PCILO. Journal of Molecular Structure, Elsevier, 1979, 57 (C), pp.189-200. ⟨10.1016/0022-2860(79)80245-8⟩. ⟨hal-01598814⟩
  167. Claude Pouchan, Alain Dargelos, M. Chaillet. Détermination théorique des spectres de vibrations moléculaires a partir de methodes semi-empiriques et ab initio: Cétène et diazométhane. Spectrochimica Acta Part A: Molecular Spectroscopy, 1977, 33 (3-4), pp.253-259. ⟨10.1016/0584-8539(77)80028-7⟩. ⟨hal-01598816⟩
  168. Claude Pouchan, Alain Dargelos, M. Chaillet, G. Ford, A.R. Katritzky. Étude expérimentale et théorique des intensités ir de l'isoxazole. Journal of Molecular Structure, Elsevier, 1976, 33 (1), pp.39-44. ⟨10.1016/0022-2860(76)80142-1⟩. ⟨hal-01598817⟩
  169. G. Mille, Jean-Marc Metzger, Claude Pouchan, M. Chaillet. Détermination d'un champ de forces de valence pour la molécule d'isothiazole et ses dérivés deutéries.. Spectrochimica Acta Part A: Molecular Spectroscopy, 1975, 31 (9-10), pp.1115-1120. ⟨10.1016/0584-8539(75)80164-4⟩. ⟨hal-01598818⟩
  170. Claude Pouchan, J. Raymond, H. Sauvaitre, M. Chaillet. Étude des modes normaux de vibration du furanne et de dérivés substitués. Journal of Molecular Structure, Elsevier, 1974, 21 (2), pp.253-279. ⟨10.1016/0022-2860(74)80050-5⟩. ⟨hal-01598819⟩