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 articles
hal-01546719v1
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Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
K.E. El-Kelany
,
Philippe Carbonnière
,
A. Erba
,
Jean-Marc Sotiropoulos
,
Michel Rérat
Journal articles
hal-01495411v1
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On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8)
Rémi Marchal
,
Philippe Carbonnière
,
Claude Pouchan
Journal articles
hal-01598694v1
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Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study
Philippe Carbonnière
,
I. Ciofini
,
C. Adamo
,
Claude Pouchan
Journal articles
istex
hal-01598736v1
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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 articles
istex
hal-01598739v1
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Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN
V. Barone
,
Philippe Carbonnière
,
Claude Pouchan
Journal articles
hal-01598744v1
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Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF
Philippe Carbonnière
,
Didier Bégué
,
Claude Pouchan
Journal articles
istex
hal-01598757v1
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Vibrational treatment of hydroxylamine in valence coordinates
Falk Richter
,
Philippe Carbonnière
Journal articles
hal-03607562v1
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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 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 articles
hal-02464246v1
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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
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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 articles
hal-01598698v1
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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 articles
hal-01598711v1
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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
Journal articles
istex
hal-01598742v1
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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
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Electric properties of hydrated uracil: From micro- to macrohydration
Tomáš Hrivnák
,
Šimon Budzák
,
Heribert Reis
,
Robert Zaleśny
,
Philippe Carbonnière
,
et al.
Journal articles
hal-01972110v1
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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
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The VN3H defect in diamond: A quantum-mechanical characterization
F.S. Gentile
,
S. Salustro
,
M. Causà
,
A. Erba
,
Philippe Carbonnière
,
et al.
Journal articles
hal-01679468v1
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Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments
Philippe Carbonnière
,
Michel Rérat
,
Fernand Spiegelman
,
Ajit J. Thakkar
Journal articles
hal-01529270v1
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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
Journal articles
hal-01598673v1
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Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field
Didier Bégué
,
Philippe Carbonnière
,
V. Barone
,
Claude Pouchan
Journal articles
istex
hal-01598745v1
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Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design
Philippe Carbonnière
,
Didier Bégué
,
Alain Dargelos
,
Claude Pouchan
Journal articles
istex
hal-01598749v1
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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 articles
hal-04189532v1
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Tunable properties of poly(vinylidene fluoride)-derived polymers for advancing battery performance and enabling diverse applications
Mohammed Lemaalem
,
Philippe Carbonnière
Journal articles
hal-04189820v1
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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.
Journal articles
istex
hal-00753678v1
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Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.
Remi Marchal
,
Philippe Carbonnière
,
Claude Pouchan
Journal articles
istex
hal-01070116v1
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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
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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 articles
hal-02541536v1
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Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide
Falk Richter
,
F. Thaunay
,
D. Lauvergnat
,
Philippe Carbonnière
Journal articles
hal-02343865v1
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Vibrational treatment of the formic acid double minimum case in valence coordinates.
Falk Richter
,
Philippe Carbonnière
Journal articles
hal-01710610v1
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