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)
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)
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)
Generalization of the concepts of seniority number and ionicity
T. Perez, P. Cassam-Chenaï - Journal of Mathematical Chemistry, (2018)
Anharmonic vibrational spectroscopy of PAHs
G. Mulas, C. Falvo, P. Cassam-Chenaï, C. Joblin - The Journal of Chemical Physics, (2018)
An improved lower bound for the maximal length of a multivector
P. Cassam-Chenaï - Journal of Mathematical Chemistry, (2019)
Unveiling the whole from its parts or to see the forest
from the trees
Eduardo Janot-Pacheco, Philippe Bendjoya, Carol Alixandre Rosa, Armando
Domiciano de Souza, Patrick Cassam-Chenaï,
Martine Adrian-Scotto, Marina Rachid, Claudia Lage - Memorie della
Societa astronomica italiana (publication de la Società astronomica
italiana, ISSN : 0037-8720), vol.90, p.475, (2019)
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
J. Su, B. Suo, P. Cassam-Chenaï - Journal of Physical Chemistry, (2020)
Electrons as an environment for nuclei within molecules: a quantitative
assessment of their contribution to a classical-like molecular structure
P. Cassam-Chenaï, E. Mátyus - Theoretical Chemistry Accounts, (2021)
Orientational decoherence within molecules and emergence of the molecular shape
E. Mátyus, P. Cassam-Chenaï - The Journal of Chemical Physics, (2021)
Smeared Coulomb potential orbitals: I- Asymptotic expansion
P. Cassam-Chenaï, G. Lebeau - Journal of Mathematical Chemistry, (2021)
Molien generating functions and integrity bases for the action of the SO(3) and O(3) groups on a set of vectors
G. Dhont, P. Cassam-Chenaï, F. Patras - Journal of Mathematical Chemistry, (2021)
2D-Block Geminals: a non 1-orthogonal and non 0-seniority model with reduced computational complexity
P. Cassam-Chenaï, T. Perez, D. Accomasso - The Journal of Chemical Physics, (2023)
A Conjecture on Antisymmetrized Geminal Power Wavefunctions
P. Cassam-Chenaï - Journal of Mathematical Chemistry, (2023)
Simple conditions for the transformation of dynamical coordinates into canonical ones in Hamiltonian dynamics
P. Cassam-Chenaï - Open Communications in Nonlinear Mathematical Physics, (2024)
Question order experimental constraints on quantum-like models of judgement
P. Cassam-Chenaï- HAL, (2016)
On a stronger form of the Hohenberg-Kohn theorem
P. Cassam-Chenaï- HAL, (2017)
Ritz energy minimization, Weinstein variance minimization and Hilbert subpace projection: an analytical case study
P. Cassam-Chenaï- HAL, (2023)
How particles acquire their spin: a Higgs-like mechanism
P. Cassam-Chenaï- HAL, (2012)
Higgs' Hamiltonian
P. Cassam-Chenaï- HAL, (2023), note à visée pédagogique.
Dealing with large amplitude motion and large size systems with the effective field configuration interaction method
P. Cassam-Chenaï, A. Ilmane - HAL, (2023)
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)
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.
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