Patrick CASSAM-CHENAÏ 's Home Page





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mon entrée dans l'annuaire du labo

page de l'équipe "Interfaces des mathématiques et systèmes complexes"

Bref CV en anglais

short CV (in English)

Codes de chimie quantique que je co-développe: 

TONTO

CONVIV 

BDF 

Sites des rencontres math-chimie que nous organisons:

1st International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

2nd International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

3rd International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

4th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

5th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

6th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

7th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

8th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"

9th International meeting on  "Mathematical Methods for Ab Initio Quantum Chemistry"


Lien vers "Journal of Mathematical Chemistry"

dont je suis membre du comité éditorial et qui publie les proceedings des rencontres math-chimie:

Proceedings 2005

Proceedings 2006-2010 (editorial)


Liens vers mes publications  (06/2015)

Thèse - HDR

Algebre fermionique et chimie quantique
P. Cassam-Chenaï , Université de Paris 6, (1992)

Des fondements théoriques des concepts et méthodes de la chimie quantique à l'analyse et la prédiction d'observations
P. Cassam-Chenaï , Université Nice Sophia Antipolis, (2003)

Articles de recherches

A generalization of the Plücker relations
P. Cassam-Chenaï- Linear and Multilinear Algebra 31, p.77-79, (1992)

Sur les fonctions de Hartree-Fock sans contrainte
P. Cassam-Chenaï , G.S. Chandler - Comptes-rendus de l'académie des sciences série II, 314, p.755-757, (1992)

Spin-Unrestricted Calculations in Quantum Chemistry
P. Cassam-Chenaï , G.S. Chandler - International Journal of Quantum Chemistry , (1993) 

Induced mapping in the n-electron space and a transformation of valence-bond structures to molecular-orbital functions
P. Cassam-Chenaï , Y. Ellinger, G. Berthier - PHYSICAL REVIEW-SERIES A-, (1993)

Variational spaces of electronic calculations in quantum chemistry
P. Cassam-Chenaï - Journal of Mathematical Chemistry, (1994)

Is Stripping of Polycyclic Aromatic Hydrocarbons a Route to Molecular Hydrogen?
P. Cassam-Chenaï, F. Pauzat, Y. Ellinger - AIP CONFERENCE PROCEEDINGS, 312, 543 (1994) 


Electronic and vibronic dipole moments of CH2D+
P. Cassam-Chenaï, F. Pauzat, Y. Ellinger, Journal of Molecular Structure (Theochem), 330, p.167-175, (1995)

Quelques exemples d'application des outils de l'algèbre extérieure à la chimie quantique
P. Cassam-Chenaï, Folia Chimica Theoretica Latina, XXIII, p.9, (1995)

Ensemble Representable Densities for Atoms and Molecules. I. General Theory
P. Cassam-Chenaï - International Journal of Quantum Chemistry, (1995)


The real generators of the unitary group
P. Cassam-Chenaï - TOPICS IN MOLECULAR ORGANIZATION AND ENGINEERING, (1996) - KLUWER ACADEMIC PUBLISHERS

Ensemble-representable densities for atoms and molecules. II. Application to CoCl4 2-
P. Cassam-Chenaï, S.K. Wolff, G.S. Chandler, B.N. Figgis - International Journal of Quantum Chemistry, (1996)


A mathematical definition of molecular structure–open problem
P. Cassam‐Chenaï - Journal of Mathematical Chemistry, (1998) - Springer

A chemical application of the algebraic concept of internal space
G. Granucci, P. Cassam-Chenaï , Y. Ellinger - The Journal of Chemical Physics, (1998) 


Symmetrizing Broken Symmetry Wave Functions in Quantum Chemistry
P. Cassam-Chenaï - International Journal of Quantum Chemistry, (1998)

Gaussian Functions Optimised for Molecules
P. Cassam-Chenaï, D. Jayatilaka, G.S. Chandler - Journal de Chimie Physique, 95, p.2241-2266, (1998) 

A new ab intio method for the calculation of molecular vibration-rotation spectra. Application to water, ozone and methane
P. Cassam-Chenaï , J. Liévin - EUROPHYSICS CONFERENCE ABSTRACTS ECA, (2003) - European Physical Society; 1999

Analytical formulas for the magnetic field produced by a spin or a paramagnetic current density in the case of Gaussian basis functions
P. Cassam-Chenaï - International Journal of Quantum Chemistry, (2001) 


The exterior algebra: A formalism for Fermions in quantum chemistry
P. Cassam-Chenaï in Recent research developments in quantum chemistry 2, (Transworld Research Network, Trivandrum, 2001), p.23-39


Some fundamental problems with zero flux partitioning of electron densities
P. Cassam-Chenaï, D. Jayatilaka - Theoretical Chemistry Accounts: Theory, Computation, and Modelling, (2001)


A complement to" Some fundamental problems with zero flux partitioning of electron densities"
P. Cassam-Chenaï, D. Jayatilaka - Theoretical Chemistry Accounts: Theory, Computation, and Modelling, (2002)


Frequently Asked Questions on “Some Fundamental Problems with Zero Flux Partitioning of Electron Densities
P. Cassam-Chenaï - Journal of Mathematical Chemistry, (2002)


State-of-the-art numerical experiments for predicting molecular vibration-rotation spectra
P. Cassam-Chenaï, J. Liévin - EGS XXVII General Assembly, Nice, 21-26 April 2002, abstract #6511, (2002)


Ab Initio infra red spectra of iron-polycyclic aromatic hydrocarbons compounds: a model case
P. Cassam-Chenaï - Planetary and Space Science, 50, p.871-876, (2002)


Ensemble representable densities for atoms and molecules. III. Analysis of polarized neutron diffraction experiments when several Zeeman levels are populated
P. Cassam-Chenaï - The Journal of Chemical Physics, (2002)

Ensemble representable densities for atoms and molecules. III. Analysis of polarized neutron diffraction experiments when several Zeeman levels are populated
P. Cassam-Chenaï - document EPAPS N°: E-JCPSA6-116-303218, (2002)

Alternative perturbation method for the molecular vibration–rotation problem
P. Cassam-Chenaï, J. Liévin - International Journal of Quantum Chemistry, (2003) 

Ab initio predictions for the Q-branch of the methane vibrational ground state
P. Cassam-Chenaï - Journal of Quantitative Spectroscopy and Radiative Transfer, (2003)


The Hopf algebra of identical, fermionic particle systems-Fundamental concepts and properties
P. Cassam-Chenaï, F. Patras - Journal of Mathematical Physics, (2003)

Higher order, generalized, Schmidt decompositions for indistinguishable, overlapping particles
P. Cassam-Chenaï, F Patras - Physics Letters A, (2004)


The vibrational mean-field configuration interaction (VMFCI) method: a flexible tool for solving the molecular vibration problem
P. Cassam-Chenaï, J. Liévin in ``International Conference on Computational Methods in Sciences and Engineering 2004'', Lectures Series on Computer and Computational Sciences, Vol. 1, (T. Simos et G. Maroulis Eds. , VSP, Utrecht, Boston, 2004), pp 834-837 


Generalized Hopf algebra fundamental formula for non-orthogonal group functions
P. Cassam-Chenaï in ``International Conference on Computational Methods in Sciences and Engineering 2005'', Lectures Series on Computer and Computational Sciences, vol.3, (T. Simos et G. Maroulis Eds. , Brill Academic Publishers, Leiden, The Netherlands, 2005), p.18-26


On non-adiabatic potential energy surfaces
P. Cassam-Chenaï - Chemical Physics Letters, (2006)


The VMFCI method: A flexible tool for solving the molecular vibration problem
P. Cassam-Chenaï, J Liévin - Journal of Computational Chemistry, (2006)


The electronic mean-field configuration interaction method: I. Theory and integral formulas
P. Cassam-Chenaï - The Journal of Chemical Physics, (2006)  


A Comparison of Two Methods for Selecting Vibrational Configuration Interaction Spaces on a Heptatomic System: Ethylene Oxyde
D. Bégué, C. Pouchan, N. Gohaud, P. Cassam-Chenaï, J. Liévin  -
The Journal of Chemical Physics (2007)

A Comparison of Two Methods for Selecting Vibrational Configuration Interaction Spaces on a Heptatomic System: Ethylene Oxyde
D. Bégué, C. Pouchan, N. Gohaud, P. Cassam-Chenaï, J. Liévin  - supplementary material, (2007)


 The electronic mean-field configuration interaction method: II. Improving Guess Geminals
P. Cassam-Chenaï, G. Granucci  - Chemical Physics Letters, (2007)


Symmetry-Adapted Polynomial Basis for Global Potential Energy Surfaces - Applications to XY4 Molecules
P. Cassam-Chenaï, F Patras - Journal of Mathematical Chemistry, (2008)


Generalisation of a Property of Hamiltonians Depending Linearly upon a Parameter - Application to a Model of Inert Gas Matrix Effect on Vibrational Spectra
P. Cassam-Chenaï, J.-M. Chiaramello, P. G. Mezey  - Journal of Mathematical Chemistry, (2008)


Geometric Measure of Indistinguishability for Groups of Identical Particles
P. Cassam-Chenaï, - Physical Review A, (2008). paper selected for the March 2008 issue of Virtual Journal of Quantum Information


Influence of Kinetic Coupling in Rectilinear Coordinates on the Vibrational Spectrum of Fluoroform
P. Cassam-Chenaï, Y. Scribano, J. Liévin  -
Chemical Physics Letters, (2008)

The Electronic Mean-Field Configuration Interaction method: III- the p-orthogonality constraint
P. Cassam-Chenaï, V. Rassolov  -
Chemical Physics Letters, (2010)

Rayleigh-Schrödinger perturbation theory generalized to eigen-operators in non-commutative rings
P. Cassam-Chenaï - Journal of Mathematical Chemistry, (2011)


Ab initio effective rotational Hamiltonians - A comparative study
P. Cassam-Chenaï, Y. Bouret, M. Rey, S. A. Tashkun, A. V. Nikitin and Vl. G. Tyuterev - International Journal of Quantum Chemistry, (2011)


Frequently Asked Questions on the mean field configuration interaction method. I- Distinguishable degrees of freedom
P. Cassam-Chenaï, A. Ilmane - Journal of Mathematical Chemistry, (2012)


Ab initio calculation of the rotational spectrum of methane vibrational ground state
P. Cassam-Chenaï, J. Liévin - The Journal of Chemical Physics, (2012)


Contributions of the electronic spin and orbital current to the CoCl4 2- magnetic field probed in polarised neutron diffraction experiments
P. Cassam-Chenaï, D. Jayatilaka - The Journal of Chemical Physics, (2012)


The generalized mean field configuration interaction method
P. Cassam-Chenaï - HAL, (2013)


An improved third order dipole moment surface for methane
P. Cassam-Chenaï, J. Liévin - Journal of Molecular Spectroscopy, (2013)


Photon-energy-controlled symmetry breaking of alanine with circularly polarized light
C. Meinert, S. V. Hoffmann, P. Cassam-Chenaï, A. C. Evans, C. Giri, L. Nahon, U. J. Meierhenrich - Angewandte Chemie, (2014)


A Fast Algorithm for the Construction of Integrity Bases Associated to Symmetry-Adapted Polynomial Representations. Tetrahedral XY4 Molecules
P. Cassam-Chenaï, G. Dhont, F. Patras - Journal of Mathematical Chemistry, (2015)


Anisotropy-guided enantiomeric enrichment in alanine using far-UV circularly polarized light
C. Meinert, P. Cassam-Chenaï, N. C. Jones, L. Nahon, S. V. Hoffmann, U. J. Meierhenrich - Origins of life and Evolution of Biospheres, (2015)


Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The Electron-Nuclei Mean-Field Configuration Interaction Method
P. Cassam-Chenaï, B. Suo, W. Liu - Physical Review A, (2015)


Application of quasi-degenerate perturbation theory to the calculation of rotational energy levels of methane vibrational polyads
P. Cassam-Chenaï, G. Rousseau, Y. Bouret, M. Rey, A. Ilmane - The Journal of Chemical Physics, (2015)


Spin contamination and noncollinearity in general complex Hartree-Fock wave functions
P. Cassam-Chenaï - Theoretical Chemistry Accounts, (2015)


A Quantum Chemical Definition of Electron-Nucleus Correlation
P. Cassam-Chenaï, B. Suo, W. Liu -
Theoretical Chemistry Accounts, (2017)

The orthogonal group action on spatial vectors: invariants, covariants, and syzygies
G. Dhont, P. Cassam-Chenaï, B. Zhilinskii, F. Patras - HAL, (2015)


Ouvrages d'enseignement

Séparation et contraction de variables en spectroscopie moléculaire - La méthode d'interaction de configurations dans un champ effectif
P. Cassam-Chenaï - TI N°AF110, (Techniques de l'Ingénieur, Paris, 10/04/2014)

Chimies interstellaires - De l’observation à la modélisation: le rôle de la simulation numérique
P. Cassam-Chenaï - présentation, (M2 Systématique Évolution Paléontologie - E.D. Muséum National d'Histoire Naturelle, Paris, 12/2004)


Articles destinés à un public plus large

De la Chimie des milieux extrêmes aux éléments extrêmes d'ensembles mathématiques
P. Cassam-Chenaï - Lettre de la Chimie 66, (CNRS, Paris, 1998)

Une algèbre pour comprendre les structures atomiques
P. Cassam-Chenaï - Tangente Sup 61, (Editions Pole, Paris
, Juillet 2011), p. 8-11.

Une algèbre pour comprendre les structures électroniques des atomes et des molécules
P. Cassam-Chenaï  Bibliothèque Tangente 43, (Editions Pole, Paris, 2012), p. 52-57.



Activités sinologiques

Site de l'European Research Institute on Chinese Martial Arts