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authIdHal_s : philippe-carbonniere

Vibrational Fingerprints of Low-Lying PtnP2n (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

A. Jedidi , R. Li , P. Fornasiero , L. Cavallo , Philippe Carbonnière
Journal of Physical Chemistry A, 2015, 119 (48), pp.11711--11718. ⟨10.1021/acs.jpca.5b08495⟩
Journal articles hal-01546719v1

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

K.E. El-Kelany , Philippe Carbonnière , A. Erba , Jean-Marc Sotiropoulos , Michel Rérat
Journal of Physical Chemistry C, 2016, 120 (14), pp.7795--7803. ⟨10.1021/acs.jpcc.5b11929⟩
Journal articles hal-01495411v1

On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8)

Rémi Marchal , Philippe Carbonnière , Claude Pouchan
Journal of computational and theoretical nanoscience, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩
Journal articles hal-01598694v1

Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study

Philippe Carbonnière , I. Ciofini , C. Adamo , Claude Pouchan
Chemical Physics Letters, 2006, 429 (1-3), pp.52-57. ⟨10.1016/j.cplett.2006.08.010⟩
Journal articles istex hal-01598736v1

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Philippe Carbonnière , T. Lucca , Claude Pouchan , N. Rega , V. Barone
Journal of Computational Chemistry, 2005, 26 (4), pp.384-388. ⟨10.1002/jcc.20170⟩
Journal articles istex hal-01598739v1

Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN

V. Barone , Philippe Carbonnière , Claude Pouchan
Journal of Chemical Physics, 2005, 122 (22), ⟨10.1063/1.1924592⟩
Journal articles hal-01598744v1

Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF

Philippe Carbonnière , Didier Bégué , Claude Pouchan
Journal of Physical Chemistry A, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩
Journal articles istex hal-01598757v1

Vibrational treatment of hydroxylamine in valence coordinates

Falk Richter , Philippe Carbonnière
Journal of Chemical Physics, 2022, 156 (8), pp.084306. ⟨10.1063/5.0081289⟩
Journal articles hal-03607562v1

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Alessandro Erba , Jefferson Maul , Matteo Ferrabone , Philippe Carbonnière , Michel Rérat , et al.
Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00293⟩
Journal articles hal-02123168v1
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Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD

Antoine Aerts , Philippe Carbonnière , Falk Richter , Alex Brown
Journal of Chemical Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
Journal articles hal-02464246v1

Computational aspects of the modelling of vibrational properties of gases, liquids and solids

Philippe Carbonnière , Claude Pouchan
International Conference of Computational Methods in Sciences and Engineering , 2012, Unknown, Unknown Region. pp.920, ⟨10.1063/1.4771845⟩
Conference papers hal-01598690v1

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

Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan
Journal of Chemical Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
Journal articles hal-01598698v1

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

Rémi Marchal , Philippe Carbonnière , Claude Pouchan
Journal of Chemical Physics, 2009, 131 (11), ⟨10.1063/1.3216382⟩
Journal articles hal-01598711v1

Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Didier Bégué , Philippe Carbonnière , V. Barone , Claude Pouchan
Chemical Physics Letters, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩
Journal articles istex hal-01598742v1

Urea-based foldamer catalyst for C-C bond forming in asymmetric Michael reaction : a DFT investigation

Yaidel Toledo-Gonzalez , Gilles Guichard , Jean-Marc Sotiropoulos , Philippe Carbonnière
Les journées de la Société Chimique de France dans le Grand Sud-Ouest, Jul 2022, Toulouse, France
Conference papers hal-03812440v1

Electric properties of hydrated uracil: From micro- to macrohydration

Tomáš Hrivnák , Šimon Budzák , Heribert Reis , Robert Zaleśny , Philippe Carbonnière , et al.
Journal of Molecular Liquids, 2019, 275, pp.338-346. ⟨10.1016/j.molliq.2018.11.044⟩
Journal articles hal-01972110v1

Low-lying Ptn cluster structures (n = 6-10) from global optimizations based on DFT potential energy surfaces: Sensitivity of the chemical ordering with the functional.

Rui Li , Marc Odunlami , Philippe Carbonnière
Computational and Theoretical Chemistry, 2017, Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved., pp.Ahead of Print. ⟨10.1016/j.comptc.2017.02.010⟩
Journal articles hal-01481305v1

The VN3H defect in diamond: A quantum-mechanical characterization

F.S. Gentile , S. Salustro , M. Causà , A. Erba , Philippe Carbonnière , et al.
Physical Chemistry Chemical Physics, 2017, 19 (33), pp.22221-22229. ⟨10.1039/c7cp03957c⟩
Journal articles hal-01679468v1

Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments

Philippe Carbonnière , Michel Rérat , Fernand Spiegelman , Ajit J. Thakkar
Computational and Theoretical Chemistry, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩
Journal articles hal-01529270v1

Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine

S. Thicoipe , Philippe Carbonnière , Claude Pouchan
Chemical Physics Letters, 2014, 591, pp.243-247. ⟨10.1016/j.cplett.2013.11.037⟩
Journal articles hal-01598673v1

Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field

Didier Bégué , Philippe Carbonnière , V. Barone , Claude Pouchan
Chemical Physics Letters, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩
Journal articles istex hal-01598745v1

Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design

Philippe Carbonnière , Didier Bégué , Alain Dargelos , Claude Pouchan
Chemical Physics, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩
Journal articles istex hal-01598749v1

Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations

Mohammed Lemaalem , Nabil Khossossi , Gaelle Bouder , Poulumi Dey , Philippe Carbonnière
Journal of Power Sources, 2023, 581, pp.233482. ⟨10.1016/j.jpowsour.2023.233482⟩
Journal articles hal-04189532v1

Tunable properties of poly(vinylidene fluoride)-derived polymers for advancing battery performance and enabling diverse applications

Mohammed Lemaalem , Philippe Carbonnière
Polymer, 2023, 283, pp.126218. ⟨10.1016/j.polymer.2023.126218⟩
Journal articles hal-04189820v1

Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study

Rémi Marchal , Gabriele Manca , Samia Kahlal , Philippe Carbonnière , Claude Pouchan , et al.
European Journal of Inorganic Chemistry, 2012, 2012 (30), pp.4856-4866. ⟨10.1002/ejic.201200415⟩
Journal articles istex hal-00753678v1

Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.

Remi Marchal , Philippe Carbonnière , Claude Pouchan
Computational and Theoretical Chemistry, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩
Journal articles istex hal-01070116v1

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
Preprints, Working Papers, ... hal-00128312v1

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation

Philippe Carbonnière , Alessandro Erba , Falk Richter , Roberto Dovesi , Michel Rérat
Journal of Chemical Theory and Computation, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩
Journal articles hal-02541536v1

Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide

Falk Richter , F. Thaunay , D. Lauvergnat , Philippe Carbonnière
Journal of Physical Chemistry A, 2015, 119 (48), pp.11719-11728. ⟨10.1021/acs.jpca.5b08482⟩
Journal articles hal-02343865v1

Vibrational treatment of the formic acid double minimum case in valence coordinates.

Falk Richter , Philippe Carbonnière
Journal of Chemical Physics, 2018, 148, pp.6. ⟨10.1063/1.5005989⟩
Journal articles hal-01710610v1