Publications HAL

2020

Journal articles

titre
The CRYSTAL code, 1976–2020 and beyond, a long story
auteur
Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas Harrison, Ian Bush, Philippe D’arco, Yves Noël, Michel Rérat, Philippe Carbonniere, Mauro Causá, Simone Salustro, Valentina Lacivita, Bernard Kirtman, Anna Maria Ferrari, Francesco Silvio Gentile, Jacopo Baima, Mauro Ferrero, Raffaella Demichelis, Marco de la Pierre
article
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩
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titre
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation
auteur
Philippe Carbonnière, Alessandro Erba, Falk Richter, Roberto Dovesi, Michel Rérat
article
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩
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titre
Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD
auteur
Antoine Aerts, P. Carbonnière, F. Richter, Alex Brown
article
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
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2019

Journal articles

titre
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
auteur
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Philippe Carbonnière, Michel Rérat, Roberto Dovesi
article
Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00293⟩
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titre
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
auteur
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Roberto Dovesi, Michel Rérat, Philippe Carbonnière
article
Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00294⟩
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titre
Electric properties of hydrated uracil: From micro- to macrohydration
auteur
Tomáš Hrivnák, Šimon Budzák, Heribert Reis, Robert Zaleśny, Philippe Carbonnière, Miroslav Medveď
article
Journal of Molecular Liquids, Elsevier, 2019, 275, pp.338-346. ⟨10.1016/j.molliq.2018.11.044⟩
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2018

Journal articles

titre
Scalars, vectors and tensors evolving from slabs to bulk
auteur
Michel Rérat, Fabien Pascale, Yves Noel, Philippe Carbonnière, Roberto Dovesi
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩
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titre
The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
auteur
Simone Salustro, Francesco Silvio Gentile, Alessandro Erba, Philippe Carbonnière, Khaled El-Kelany, Roberto Dovesi
article
Carbon, Elsevier, 2018, 132, pp.210 - 219. ⟨10.1016/j.carbon.2018.02.045⟩
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titre
Vibrational treatment of the formic acid double minimum case in valence coordinates.
auteur
Falk Richter, P. Carbonnière
article
Journal of Chemical Physics, American Institute of Physics, 2018, 148, pp.6. ⟨10.1063/1.5005989⟩
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2017

Journal articles

titre
Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments
auteur
Philippe Carbonnière, Michel Rérat, Fernand Spiegelman, Ajit Thakkar
article
Computational and Theoretical Chemistry, Elsevier, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩
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titre
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.
auteur
Rui Li, Marc Odunlami, Philippe. Carbonniere
article
Computational and Theoretical Chemistry, Elsevier, 2017, pp.Ahead of Print. ⟨10.1016/j.comptc.2017.02.010⟩
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titre
DFT modelling of the infrared spectra for isolated and aqueous forms of adenine
auteur
S. Thicoipe, P. Carbonnière, C. Pouchan
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (4), ⟨10.1007/s00214-017-2076-0⟩
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titre
The VN3H defect in diamond: A quantum-mechanical characterization
auteur
F.S. Gentile, S. Salustro, M. Causà, A. Erba, Philippe Carbonnière, R. Dovesi
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (33), pp.22221-22229. ⟨10.1039/c7cp03957c⟩
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2016

Journal articles

titre
Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
auteur
K.E. El-Kelany, P. Carbonnière, A. Erba, Jean-Marc Sotiropoulos, M. Rérat
article
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (14), pp.7795--7803. ⟨10.1021/acs.jpcc.5b11929⟩
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2015

Journal articles

titre
Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide
auteur
F. Richter, F. Thaunay, D. Lauvergnat, P. Carbonnière
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (48), pp.11719-11728. ⟨10.1021/acs.jpca.5b08482⟩
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titre
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
auteur
P. Carbonnière, Claude Pouchan, R. Improta
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (17), pp.11615-11626. ⟨10.1039/c4cp05265j⟩
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titre
Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects
auteur
K.E. El-Kelany, P. Carbonnière, A. Erba, Michel Rérat
article
Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (16), pp.8966-8973. ⟨10.1021/acs.jpcc.5b01471⟩
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titre
Vibrational Fingerprints of Low-Lying PtnP2n (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces
auteur
A. Jedidi, R. Li, P. Fornasiero, L. Cavallo, Philippe Carbonnière
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (48), pp.11711--11718. ⟨10.1021/acs.jpca.5b08495⟩
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2014

Journal articles

titre
Toward linear scaling: Locality of potential energy surface coupling in valence coordinates
auteur
Falk Richter, Philippe Carbonnière, Claude Pouchan
article
International Journal of Quantum Chemistry, Wiley, 2014, 114 (20), pp.1401 - 1411. ⟨10.1002/qua.24694⟩
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titre
La modélisation des vibrations des molécules: Enjeux et applications
auteur
Céline Léonard, P. Carbonnière, V. Boudon, T. Gabard, D. Talbi
article
L'Actualité Chimique, Société chimique de France, 2014, pp.49
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titre
Comparison of static and dynamic methods of treatment of anharmonicity for the vibrational study of isolated and aqueous forms of guanine
auteur
S. Thicoipe, P. Carbonnière, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2014, 591, pp.243-247. ⟨10.1016/j.cplett.2013.11.037⟩
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titre
Piezoelectric, elastic, structural and dielectric properties of the Si 1-xGexO2 solid solution: A theoretical study
auteur
K.E. El-Kelany, A. Erba, P. Carbonnière, Michel Rérat
article
Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (20), ⟨10.1088/0953-8984/26/20/205401⟩
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2013

Journal articles

titre
Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory
auteur
S. Thicoipe, P. Carbonnière, Claude Pouchan
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (28), pp.11646-11652. ⟨10.1039/c3cp50424g⟩
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titre
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.
auteur
S. Thicoipe, Philippe Carbonnière, Claude Pouchan
article
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩
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titre
Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: The case of the hydrated nitrate aerosols
auteur
P. Carbonnière, S. Thicoipe, Claude Pouchan
article
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (18), pp.3826-3834. ⟨10.1021/jp309785q⟩
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titre
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation
auteur
K.E. El-Kelany, M. Ferrabone, Michel Rérat, P. Carbonnière, C.M. Zicovich-Wilson, R. Dovesi
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (32), pp.13296-13303. ⟨10.1039/c3cp50979f⟩
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2012

Journal articles

titre
Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study
auteur
Rémi Marchal, Gabriele Manca, Samia Kahlal, Philippe Carbonnière, Claude Pouchan, Jean-François Halet, Jean-Yves Saillard
article
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2012, 2012 (30), pp.4856-4866. ⟨10.1002/ejic.201200415⟩
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titre
Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde
auteur
P. Carbonnière, Claude Pouchan
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131 (3), pp.1-8. ⟨10.1007/s00214-012-1183-1⟩
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titre
An adaptive potential energy surface generation method using curvilinear valence coordinates
auteur
Falk Richter, P. Carbonnière, Alain Dargelos, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2012, 136 (22), ⟨10.1063/1.4724305⟩
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titre
Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.
auteur
Remi Marchal, Philippe Carbonniere, Claude Pouchan
article
Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩
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Conference papers

titre
Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde
auteur
P. Carbonnière, Claude Pouchan
article
Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.152-159, ⟨10.1063/1.4771710⟩
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titre
Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters
auteur
Panaghiotis Karamanis, Rémi Marchal, Philippe Carbonnière, Claude Pouchan
article
International Conference of Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.679-682, ⟨10.1063/1.4771786⟩
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titre
Computational aspects of the modelling of vibrational properties of gases, liquids and solids
auteur
P. Carbonnière, Claude Pouchan
article
International Conference of Computational Methods in Sciences and Engineering , 2012, Unknown, Unknown Region. pp.920, ⟨10.1063/1.4771845⟩
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titre
Global search algorithm of minima exploration to find low lying isomers of clusters in which spheroidal generation and raking optimization appear as an original process
auteur
Rémi Marchal, P. Carbonnière, Claude Pouchan
article
AIP Conference Proceedings, 2012, Unknown, Unknown Region. pp.660-663, ⟨10.1063/1.4771782⟩
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2011

Journal articles

titre
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
auteur
Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
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titre
On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8)
auteur
Rémi Marchal, P. Carbonnière, Claude Pouchan
article
Journal of computational and theoretical nanoscience, American Scientific Publishers, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩
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2010

Journal articles

titre
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
auteur
Rémi Marchal, P. Carbonnière, Claude Pouchan
article
International Journal of Quantum Chemistry, 2010, 110 (12), pp.2256-2259. ⟨10.1002/qua.22534⟩
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titre
Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10)
auteur
Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩
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titre
The VCI-P code: An iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
auteur
P. Carbonnière, Alain Dargelos, Claude Pouchan
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 125 (3-6), pp.543-554. ⟨10.1007/s00214-009-0689-7⟩
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titre
Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example
auteur
P. Carbonnière, Claude Pouchan
article
International Journal of Quantum Chemistry, 2010, 110 (3), pp.578-585. ⟨10.1002/qua.22107⟩
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2009

Journal articles

titre
Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra
auteur
Claude Pouchan, Philippe Carbonnière
article
Chinese Journal of Chemical Physics, Science Press, 2009, 22 (2), pp.123-128. ⟨10.1088/1674-0068/22/02/123-128⟩
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titre
Vibrational analysis of glycine radical: A comparative ab initio static and dynamic study
auteur
Philippe Carbonnière, Alain Dargelos, I. Ciofini, C. Adamo, Claude Pouchan
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (21), pp.4375-4384. ⟨10.1039/b817468g⟩
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titre
Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters
auteur
Panaghiotis Karamanis, Philippe Carbonnière, Claude Pouchan
article
Physical Review A - Atomic, Molecular, and Optical Physics, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩
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titre
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
auteur
Rémi Marchal, Philippe Carbonnière, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), ⟨10.1063/1.3216382⟩
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Conference papers

titre
Comparative quantum mechanical static and dynamic approaches to modelling vibrational spectra
auteur
Claude Pouchan, Philippe Carbonnière
article
American Institute of Physics Conference Series, 2009, Unknown, Unknown Region. pp.82-89, ⟨10.1063/1.3117143⟩
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2008

Journal articles

titre
Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method
auteur
Philippe Carbonnière, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2008, 462 (4-6), pp.169-172. ⟨10.1016/j.cplett.2008.07.056⟩
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titre
Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations
auteur
Rémi Marchal, Philippe Carbonnière, Didier Bégué, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2008, 453 (1-3), pp.49-54. ⟨10.1016/j.cplett.2007.12.079⟩
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2007

Conference papers

titre
Vibrational analysis from Quantum Mechanic molecular dynamics trajectories
auteur
Philippe Carbonnière, Alain Dargelos, Claude Pouchan
article
Computational Methods in Science and Engineering:, 2007, Unknown, Unknown Region. pp.329-336, ⟨10.1063/1.2827016⟩
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2006

Journal articles

titre
Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study
auteur
Philippe Carbonnière, I. Ciofini, C. Adamo, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2006, 429 (1-3), pp.52-57. ⟨10.1016/j.cplett.2006.08.010⟩
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2005

Journal articles

titre
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
auteur
Philippe Carbonnière, T. Lucca, Claude Pouchan, N. Rega, V. Barone
article
Journal of Computational Chemistry, Wiley, 2005, 26 (4), pp.384-388. ⟨10.1002/jcc.20170⟩
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titre
Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field
auteur
Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩
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titre
Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile
auteur
Didier Bégué, Philippe Carbonnière, Claude Pouchan
article
Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩
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titre
Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN
auteur
V. Barone, Philippe Carbonnière, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (22), ⟨10.1063/1.1924592⟩
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titre
Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case
auteur
Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩
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2004

Journal articles

titre
DFT quartic force field of acetonitrile by using a generalized least-squares procedure
auteur
Philippe Carbonnière, Didier Bégué, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2004, 393 (1-3), pp.92-97. ⟨10.1016/j.cplett.2004.05.109⟩
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titre
Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design
auteur
Philippe Carbonnière, Didier Bégué, Alain Dargelos, Claude Pouchan
article
Chemical Physics, Elsevier, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩
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2002

Journal articles

titre
Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF
auteur
Philippe Carbonnière, Didier Bégué, Claude Pouchan
article
Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩
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2001

Journal articles

titre
CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO
auteur
Didier Bégué, Philippe Carbonnière, Claude Pouchan
article
Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (50), pp.11379-11382
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