2023
Journal articles
- titre
- Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory
- auteur
- M. Diop, M. El-Hayek, J. Attard, A. Muhieddine, V. Veremeienko, S. Soorkia, Philippe Carbonnière, Aurélien de la Lande, B. Soep, Niloufar Shafizadeh
- article
- Journal of Chemical Physics, 2023, 159 (19), pp.194308. ⟨10.1063/5.0174351⟩
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- titre
- Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations
- auteur
- Mohammed Lemaalem, Nabil Khossossi, Gaelle Bouder, Poulumi Dey, Philippe Carbonnière
- article
- Journal of Power Sources, 2023, 581, pp.233482. ⟨10.1016/j.jpowsour.2023.233482⟩
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- titre
- Effects of solvents on Li+ distribution and dynamics in PVDF/LiFSI solid polymer electrolytes: An all-atom molecular dynamics simulation study
- auteur
- Mohammed Lemaalem, Philippe Carbonnière
- article
- Solid State Ionics, 2023, 399, pp.116304. ⟨10.1016/j.ssi.2023.116304⟩
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- titre
- Tunable properties of poly(vinylidene fluoride)-derived polymers for advancing battery performance and enabling diverse applications
- auteur
- Mohammed Lemaalem, Philippe Carbonnière
- article
- Polymer, 2023, 283, pp.126218. ⟨10.1016/j.polymer.2023.126218⟩
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- titre
- Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of PKa
- auteur
- Yaidel Toledo-González, Faykat Ahmed, Jean-Marc Sotiropoulos, Philippe Carbonnière
- article
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (8), pp.67. ⟨10.1007/s00214-023-03008-6⟩
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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 Carbonnière, 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, 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, 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, Philippe Carbonnière, Falk Richter, Alex Brown
- article
- Journal of Chemical 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, 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, 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, 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, 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, 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, Philippe Carbonnière
- article
- Journal of Chemical 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 J. Thakkar
- article
- Computational and Theoretical Chemistry, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩
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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, 2017, 19 (33), pp.22221-22229. ⟨10.1039/c7cp03957c⟩
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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 Carbonnière
- article
- 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⟩
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- titre
- DFT modelling of the infrared spectra for isolated and aqueous forms of adenine
- auteur
- S. Thicoipe, Philippe Carbonnière, Claude Pouchan
- article
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (4), ⟨10.1007/s00214-017-2076-0⟩
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2015
Journal articles
- titre
- Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide
- auteur
- Falk Richter, F. Thaunay, D. Lauvergnat, Philippe Carbonnière
- article
- Journal of Physical Chemistry A, 2015, 119 (48), pp.11719-11728. ⟨10.1021/acs.jpca.5b08482⟩
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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, 2015, 119 (48), pp.11711--11718. ⟨10.1021/acs.jpca.5b08495⟩
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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
- Philippe Carbonnière, Claude Pouchan, R. Improta
- article
- Physical Chemistry Chemical Physics, 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, Philippe Carbonnière, A. Erba, Michel Rérat
- article
- Journal of Physical Chemistry C, 2015, 119 (16), pp.8966-8973. ⟨10.1021/acs.jpcc.5b01471⟩
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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, 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, Philippe Carbonnière, V. Boudon, T. Gabard, D. Talbi
- article
- L'Actualité Chimique, 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, Philippe Carbonnière, Claude Pouchan
- article
- Chemical Physics Letters, 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, Philippe Carbonnière, Michel Rérat
- article
- Journal of Physics: Condensed Matter, 2014, 26 (20), ⟨10.1088/0953-8984/26/20/205401⟩
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2013
Journal articles
- 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, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩
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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, Philippe Carbonnière, C.M. Zicovich-Wilson, R. Dovesi
- article
- Physical Chemistry Chemical Physics, 2013, 15 (32), pp.13296-13303. ⟨10.1039/c3cp50979f⟩
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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
- Philippe Carbonnière, S. Thicoipe, Claude Pouchan
- article
- Journal of Physical Chemistry A, 2013, 117 (18), pp.3826-3834. ⟨10.1021/jp309785q⟩
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- 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, Philippe Carbonnière, Claude Pouchan
- article
- Physical Chemistry Chemical Physics, 2013, 15 (28), pp.11646-11652. ⟨10.1039/c3cp50424g⟩
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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, 2012, 2012 (30), pp.4856-4866. ⟨10.1002/ejic.201200415⟩
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- titre
- Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.
- auteur
- Remi Marchal, Philippe Carbonnière, Claude Pouchan
- article
- Computational and Theoretical Chemistry, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩
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- titre
- An adaptive potential energy surface generation method using curvilinear valence coordinates
- auteur
- Falk Richter, Philippe Carbonnière, Alain Dargelos, Claude Pouchan
- article
- Journal of Chemical Physics, 2012, 136 (22), ⟨10.1063/1.4724305⟩
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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
- Philippe Carbonnière, Claude Pouchan
- article
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (3), pp.1-8. ⟨10.1007/s00214-012-1183-1⟩
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Conference papers
- titre
- Computational aspects of the modelling of vibrational properties of gases, liquids and solids
- auteur
- Philippe 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
- 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
- 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, Philippe Carbonnière, Claude Pouchan
- article
- AIP Conference Proceedings, 2012, Unknown, Unknown Region. pp.660-663, ⟨10.1063/1.4771782⟩
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- titre
- Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde
- auteur
- Philippe 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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2011
Journal articles
- titre
- On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8)
- auteur
- Rémi Marchal, Philippe Carbonnière, Claude Pouchan
- article
- Journal of computational and theoretical nanoscience, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩
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- 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, Philippe Carbonnière, Claude Pouchan
- article
- Journal of Chemical Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
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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, Philippe 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, Philippe Carbonnière, Claude Pouchan
- article
- Chemical Physics Letters, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩
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- titre
- Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example
- auteur
- Philippe Carbonnière, Claude Pouchan
- article
- International Journal of Quantum Chemistry, 2010, 110 (3), pp.578-585. ⟨10.1002/qua.22107⟩
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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
- Philippe Carbonnière, Alain Dargelos, Claude Pouchan
- article
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 125 (3-6), pp.543-554. ⟨10.1007/s00214-009-0689-7⟩
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2009
Journal articles
- 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, 2009, 131 (11), ⟨10.1063/1.3216382⟩
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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, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩
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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, 2009, 11 (21), pp.4375-4384. ⟨10.1039/b817468g⟩
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- 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, 2009, 22 (2), pp.123-128. ⟨10.1088/1674-0068/22/02/123-128⟩
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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, 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, 2008, 453 (1-3), pp.49-54. ⟨10.1016/j.cplett.2007.12.079⟩
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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, 2005, 26 (4), pp.384-388. ⟨10.1002/jcc.20170⟩
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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, 2005, 122 (22), ⟨10.1063/1.1924592⟩
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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, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩
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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, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩
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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, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩
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2004
Journal articles
- 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, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩
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- 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, 2004, 393 (1-3), pp.92-97. ⟨10.1016/j.cplett.2004.05.109⟩
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