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1

Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

Richter, Falk, Carbonniere, Philippe, Pouchan, Claude

Journal:

International Journal of Quantum Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2014

2

Weakly interacting molecular clusters of CO with H 2 O, SO 2 , and NO +

Budzák, Šimon, Carbonniere, Philippe, Medved', Miroslav, Černušák, Ivan

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 508 KB

english, 2014

3

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

Philippe Carbonniere, Tecla Lucca, Claude Pouchan, Nadia Rega, Vincenzo Barone

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 173 KB

english, 2005

4

Alk-1-ene Polymerization in the Presence of a Monocyclopentadienyl Zirconium(IV) Acetamidinate Catalyst: Microstructural and Mechanistic Insights

Vincenzo Busico, Philippe Carbonniere, Roberta Cipullo, Roberta Pellecchia, John R. Severn, Giovanni Talarico

Journal:

Macromolecular Rapid Communications

Année:

2007

Langue:

english

Fichier:

PDF, 189 KB

english, 2007

5

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

Philippe Carbonniere, Didier Begue, Alain Dargelos, Claude Pouchan

Journal:

Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 257 KB

english, 2004

6

Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation

Philippe Carbonniere, Vincenzo Barone

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 200 KB

english, 2004

7

Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation

Philippe Carbonniere, Vincenzo Barone

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 257 KB

english, 2004

8

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

Didier Begue, Philippe Carbonniere, Vincenzo Barone, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 126 KB

english, 2005

9

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

Didier Begue, Philippe Carbonniere, Vincenzo Barone, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 122 KB

english, 2005

10

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

Philippe Carbonniere, Ilaria Ciofini, Carlo Adamo, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 150 KB

english, 2006

11

Structural and vibrational determination of small gallium–arsenide clusters from CCSD(T) and DFT calculations

Rémi Marchal, Philippe Carbonnière, Didier Begue, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 333 KB

english, 2008

12

Doping effects on the electric response properties of silicon clusters: A global structure–property investigation of AlSin−1 clusters (n = 3–10)

Panaghiotis Karamanis, Remi Marchal, Philippe Carbonniére, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 1004 KB

english, 2010

13

Time-independent and time-dependent methods for the calculation of the vibrational spectra: H2CN as example

Philippe Carbonniere, Claude Pouchan

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 132 KB

english, 2010

14

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

Rémi Marchal, Philippe Carbonnière, Claude Pouchan

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 132 KB

english, 2010

15

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

Philippe Carbonnière, Alain Dargelos, Claude Pouchan

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2010

Langue:

english

Fichier:

PDF, 492 KB

english, 2010

16

Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms

Philippe Carbonniere, Sandrine Thicoipe, Thibault Very, Xavier Assfeld

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2012

17

Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde

Philippe Carbonniere, Claude Pouchan

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2012

Langue:

english

Fichier:

PDF, 423 KB

english, 2012

18

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, Jean-François Halet, Jean-Yves Saillard

Journal:

European Journal of Inorganic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2012

19

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

Rémi Marchal, Philippe Carbonnière, Claude Pouchan

Journal:

Computational and Theoretical Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 729 KB

english, 2012

20

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde

Carbonniere, Philippe, Pouchan, Claude

Année:

2012

Langue:

english

Fichier:

PDF, 971 KB

english, 2012

21

ChemInform Abstract: Structure and Stabilities of Small, Ligated Al n L n0/2 and Al n L n+2 Clusters (L: H, Cl) - A Theoretical Study.

Marchal, Remi, Manca, Gabriele, Kahlal, Samia, Carbonniere, Philippe, Pouchan, Claude, Halet, Jean-Francois, Saillard, Jean-Yves

Journal:

Année:

2013

Fichier:

PDF, 18 KB

2013

22

Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory

Thicoipe, Sandrine, Carbonnière, Philippe, Pouchan, Claude

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 778 KB

english, 2013

23

Theoretical Strategy to Build Structural Models of Microhydrated Inorganic Systems for the Knowledge of Their Vibrational Properties: The Case of the Hydrated Nitrate Aerosols

Carbonniere, Philippe, Thicoipe, Sandrine, Pouchan, Claude

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2013

24

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

El-Kelany, Khaled E., Ferrabone, Matteo, Rérat, Michel, Carbonnière, Philippe, Zicovich-Wilson, Claudio M., Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.74 MB

english, 2013

25

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

Thicoipe, Sandrine, Carbonniere, Philippe, Pouchan, Claude

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 595 KB

english, 2014

26

Anharmonic Force Field and Vibrational Spectra of Perfluoromethanimine CF 2 NF

Carbonniere, Philippe, Begue, Didier, Pouchan, Claude

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 41 KB

english, 2002

27

Fermi Resonances of Borohydrides in a Crystalline Environment of Alkali Metals

Carbonnière, Philippe, Hagemann, Hans

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 80 KB

english, 2006

28

CCSD(T) Determination of the Vibrational Structure in the Ã 2 Σ + ← X̃ 2 Π Spectrum of CCO -

Bégué,, Didier, Carbonnière, Philippe, Pouchan, Claude

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 45 KB

english, 2001

29

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

Thicoipe, Sandrine, Carbonniere, Philippe, Pouchan, Claude

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 1.98 MB

english, 2013

30

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

Carbonniere, Philippe, Dargelos, Alain, Ciofini, Ilaria, Adamo, Carlo, Pouchan, Claude

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 936 KB

english, 2009

31

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

Barone, Vincenzo, Carbonniere, Philippe, Pouchan, Claude

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 316 KB

english, 2005

32

Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study

Carbonniere, Philippe, Pouchan, Claude, Improta, Roberto

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2015

33

[AIP Computational Methods in Science and Engineering - ()] AIP Conference Proceedings - Vibrational Analysis from Quantum Mechanic Molecular Dynamics Trajectories

Carbonniere, Philippe, Dargelos, Alain, Pouchan, Claude, Maroulis, George, Simos, Theodore E.

Année:

2007

Langue:

english

Fichier:

PDF, 1.65 MB

english, 2007

34

Vibrational Fingerprints of Low-Lying Pt n P 2 n ( n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

Jedidi, Abdesslem, Li, Rui, Fornasiero, Paolo, Cavallo, Luigi, Carbonniere, Philippe

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 2.90 MB

english, 2015

35

LES GOUACHES RÉVOLUTIONNAIRES DE LESUEUR AU MUSÉE CARNAVALET

Philippe DE CARBONNIÈRES

Journal:

Annales historiques de la Révolution française

Année:

2006

Langue:

french

Fichier:

PDF, 5.16 MB

french, 2006

36

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

El-Kelany, Khaled Elsayed, Carbonniere, Philippe, Erba, Alessandro, Sotiropoulos, Jean-Marc, Rérat, Michel

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 614 KB

english, 2016

37

On the Structures of Non-Stoichiometric GanAsm Clusters (5≤ n + m ≤ 8)

Marchal, Rémi, Carbonnière, Philippe, Pouchan, Claude

Journal:

Journal of Computational and Theoretical Nanoscience

Année:

2011

Langue:

english

Fichier:

PDF, 4.47 MB

english, 2011

38

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

Carbonnière, Philippe, Rérat, Michel, Spiegelman, Fernand, Thakkar, Ajit J.

Journal:

Computational and Theoretical Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 295 KB

english, 2017

39

DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

Thicoipe, Sandrine, Carbonniere, Philippe, Pouchan, Claude

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2017

Langue:

english

Fichier:

PDF, 566 KB

english, 2017

40

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

Li, Rui, Odunlami, Marc, Carbonnière, Philippe

Journal:

Computational and Theoretical Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2017

41

The VN 3 H Defect in Diamond: A Quantum-Mechanical Characterization

Gentile, Francesco Silvio, Salustro, Simone, Causa', Mauro, Erba, Alessandro, Carbonniere, Philippe, Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 8.19 MB

english, 2017

42

AIP Conference Proceedings [AIP Publishing LLC PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) - Kos, Greece (3–8 October 2010)] - The GSAM software: A global search algorithm of minima exploration for the investigation of low lying isomers of clusters

Marchal, Rémi, Carbonnière, Philippe, Pouchan, Claude

Année:

2015

Langue:

english

Fichier:

PDF, 787 KB

english, 2015

43

The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation

Salustro, Simone, Gentile, Francesco Silvio, Erba, Alessandro, Carbonniére, Philippe, El-Kelany, Khaled E., Dovesi, Roberto

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 2.36 MB

english, 2018

44

Scalars, vectors and tensors evolving from slabs to bulk

Rérat, Michel, Pascale, Fabien, Noël, Yves, Carbonnière, Philippe, Dovesi, Roberto

Journal:

Theoretica Chimica Acta

Année:

2018

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2018

45

Is There Still a Benefit to Operate Appendiceal Abscess On Board French Nuclear Submarines?

Hornez, Emmanuel, Gellie, Gabriel, Entine, Fabrice, Ottomani, Sébastien, Monchal, Tristan, Meusnier, François, Platel, Jean Philippe, Carbonnieres, Hubert de, Thouard, Hervé

Journal:

Military Medicine

Année:

2009

Langue:

english

Fichier:

PDF, 570 KB

english, 2009

46

Electric properties of hydrated uracil: From micro- to macrohydration

Hrivnák, Tomáš, Budzák, Šimon, Reis, Heribert, Zaleśny, Robert, Carbonnière, Philippe, Medveď, Miroslav

Journal:

Journal of Molecular Liquids

Année:

2019

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2019

47

[AIP COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008) - Heraklion, Crete (Greece) (25–30 September 2008)] AIP Conference Proceedings - Comparative Quantum mechanical Static and Dynamic Approaches to Modelling Vibrational Spectra

Pouchan, Claude, Carbonniere, Philippe, Maroulis, George, Simos, Theodore E.

Année:

2009

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2009

48

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

Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Carbonniere, Philippe, Rérat, Michel, Dovesi, Roberto

Journal:

Journal of Chemical Theory and Computation

Année:

2019

Langue:

english

Fichier:

PDF, 14.02 MB

english, 2019

49

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Dovesi, Roberto, Rérat, Michel, Carbonniere, Philippe

Journal:

Journal of Chemical Theory and Computation

Année:

2019

Langue:

english

Fichier:

PDF, 3.56 MB

english, 2019

50

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Computational aspects of the modelling of vibrational properties of gases, liquids and solids

Carbonniere, Philippe, Pouchan, Claude

Année:

2012

Langue:

english

Fichier:

PDF, 387 KB

english, 2012