P. Carbonnière

发表

Insight into Substrate Recognition by Urea-Based Helical Foldamer Catalysts Using a DFT Global Optimization Approach.

J. Sotiropoulos, G. Guichard, Diane Bécart, 2022, The Journal of organic chemistry.

Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: the case of the hydrated nitrate aerosols.

C. Pouchan, P. Carbonnière, Sandrine Thicoipe, 2013, The journal of physical chemistry. A.

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

R. Dovesi, A. Erba, M. Ferrabone, 2019, Journal of chemical theory and computation.

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

I. Ciofini, C. Adamo, C. Pouchan, 2009, Physical chemistry chemical physics : PCCP.

Advantages and Drawbacks of Quantum Mechanical Static and Dynamic Approaches to Modelling Infrared Spectra

C. Pouchan, P. Carbonnière, 2009 .

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

G. Talarico, V. Busico, J. Severn, 2007 .

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

C. Pouchan, G. Manca, J. Saillard, 2012 .

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

I. Ciofini, C. Adamo, C. Pouchan, 2006 .

Fermi resonances of borohydrides in a crystalline environment of alkali metals.

H. Hagemann, P. Carbonniere, P. Carbonnière, 2006, The journal of physical chemistry. A.

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

C. Pouchan, R. Marchal, P. Carbonnière, 2012 .

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.

C. Pouchan, P. Karamanis, R. Marchal, 2011, The Journal of chemical physics.

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD.

Alex Brown, F. Richter, P. Carbonnière, 2020, The Journal of chemical physics.

Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN.

V. Barone, C. Pouchan, P. Carbonnière, 2005, The Journal of chemical physics.

The CRYSTAL code, 1976-2020 and beyond, a long story.

K. Doll, R. Dovesi, N. Harrison, 2020, The Journal of chemical physics.

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

R. Improta, C. Pouchan, P. Carbonnière, 2015, Physical chemistry chemical physics : PCCP.

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

Claude Pouchan, C. Pouchan, Alain Dargelos, 2010 .

Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: application to acetonitrile.

D Begue, D. Bégué, C. Pouchan, 2005, The journal of physical chemistry. A.

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

C. Pouchan, P. Carbonnière, Sandrine Thicoipe, 2014 .

CCSD(T) Determination of the Vibrational Structure in the Ã2Σ+ ← X̃2Π Spectrum of CCO-

Didier Bégué, Claude Pouchan, Philippe Carbonniere, 2001 .

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

Vincenzo Barone, Didier Bégué, Claude Pouchan, 2005 .

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

D. Bégué, C. Pouchan, P. Carbonniere, 2008 .

The VN3H defect in diamond: a quantum-mechanical characterization.

R. Dovesi, A. Erba, M. Causà, 2017, Physical chemistry chemical physics : PCCP.

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

R. Dovesi, A. Erba, Khaled E. El-Kelany, 2018, Carbon.

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

R. Dovesi, A. Erba, M. Ferrabone, 2019, Journal of chemical theory and computation.

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

F. Richter, P. Carbonnière, 2018, The Journal of chemical physics.

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

D. Lauvergnat, P. Carbonniere, F. Thaunay, 2015, The journal of physical chemistry. A.

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

C. Pouchan, P. Carbonnière, Sandrine Thicoipe, 2017, Theoretical Chemistry Accounts.

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

R. Dovesi, C. Zicovich-Wilson, M. Ferrabone, 2013, Physical chemistry chemical physics : PCCP.

Weakly interacting molecular clusters of CO with H2O, SO2, and NO+

I. Černušák, M. Medved’, Šimon Budzák, 2014 .

DFT quartic force field of acetonitrile by using a generalized least-squares procedure

Didier Bégué, Claude Pouchan, Philippe Carbonniere, 2004 .

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

Didier Bégué, Claude Pouchan, Philippe Carbonniere, 2004 .

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

X. Assfeld, P. Carbonnière, Sandrine Thicoipe, 2012 .

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

C. Pouchan, P. Carbonnière, 2010 .

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

J. Sotiropoulos, A. Erba, M. Rérat, 2016 .

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

C. Pouchan, P. Carbonnière, Sandrine Thicoipe, 2013, Physical chemistry chemical physics : PCCP.

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

C. Pouchan, P. Carbonnière, 2012, Theoretical Chemistry Accounts.

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

V. Barone, P. Carbonnière, 2004 .

Electric properties of hydrated uracil: From micro- to macrohydration

R. Zaleśny, M. Medved’, Šimon Budzák, 2019, Journal of Molecular Liquids.

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 Si(n) (n=3,15) as a test case.

C. Pouchan, R. Marchal, P. Carbonnière, 2009, The Journal of chemical physics.

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

C. Pouchan, P. Karamanis, R. Marchal, 2010 .

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

C. Pouchan, F. Richter, P. Carbonnière, 2014 .

An adaptive potential energy surface generation method using curvilinear valence coordinates.

C. Pouchan, P Carbonniere, C Pouchan, 2012, The Journal of chemical physics.

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, M. Odunlami, P. Carbonnière, 2017 .

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

A. Erba, M. Rérat, Khaled E. El-Kelany, 2015 .

Piezoelectric, elastic, structural and dielectric properties of the Si1−xGexO2 solid solution: a theoretical study

A. Erba, M. Rérat, Khaled E. El-Kelany, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

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

R. Dovesi, A. Erba, M. Rérat, 2020, Journal of chemical theory and computation.

Scalars, vectors and tensors evolving from slabs to bulk

R. Dovesi, Y. Nöel, M. Rérat, 2018, Theoretical Chemistry Accounts.

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

Vincenzo Barone, Claude Pouchan, Nadia Rega, 2005, J. Comput. Chem..

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

V. Barone, P. Carbonnière, 2004 .

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

L. Cavallo, P. Fornasiero, Rui Li, 2015, The journal of physical chemistry. A.

Effects of solvents on Li+ distribution and dynamics in PVDF/LiFSI solid polymer electrolytes: An all-atom molecular dynamics simulation study

M. Lemaalem, P. Carbonnière, 2023, Solid State Ionics.

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.

C. Pouchan, P. Carbonnière, Sandrine Thicoipe, 2013, The journal of physical chemistry. A.

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

M. Lemaalem, P. Carbonnière, 2023, Polymer.

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

P. Dey, M. Lemaalem, N. Khossossi, 2023, Journal of Power Sources.

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

V. Barone, D. Bégué, C. Pouchan, 2005 .

The VN3H defect in diamond: a quantum-mechanical characterization.

R. Dovesi, A. Erba, M. Causà, 2017, Physical chemistry chemical physics : PCCP.