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[hal-02157296] Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians  (6/18/19)  
[hal-02156152] Line Profiles of the Calcium I Resonance Line in Cool Metal-polluted White Dwarfs  (6/16/19)  
[hal-02156091] Distributed Gaussian orbitals for molecular calculations: application to simple systems  (6/15/19)  
[hal-02155386] A simple position operator for periodic systems  (6/14/19)  
[hal-02153216] A Density-Based Basis-Set Correction for Wave Function Theory  (6/13/19)  
[hal-02140286] RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex  (5/28/19)  
[hal-02129651] Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community  (6/27/19)  
[hal-02129595] Interaction of Metamitron and Fenhexamid with Ca2+‐ Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study  (5/16/19)  
[hal-02128292] Tuning the magnetic properties of beryllium chains  (5/16/19)  
[hal-02088494] Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo  (6/14/19)  

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Keywords

AB-INITIO ALGORITHM Dichroïsme circulaire Clay mineral Ground states Single-core optimization BIOMOLECULAR HOMOCHIRALITY Coupled cluster Quantum Chemistry Car-Parrinello molecular dynamics Acrolein Contact electron density Dynamique Moléculaire Car-Parrinello Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares BENZENE MOLECULE Relativistic quantum chemistry Wave functions Argon Relativistic corrections Pesticide Electron correlation Configuration interactions Beyond Standard Model Cusp Contact density Time-dependent density-functional theory 3115vn Chemical Physics Corrélation et relativité Electron correlations Petascale Chemical-Bonds Dispersion forces Configuration Interaction Chiral oxorhenium CP violation Dispersion coefficients Coupled Cluster Density Functional Theory DENSITY-FUNCTIONAL THEORY Biodegradation Large systems Chiral transition metal complexes CP Violation Coupled cluster calculations Basis sets 3115ag Atrazine-cations complexes 3115am Chiral halogenomethanes Béryllium Conditions aux limites périodiques CLUSTERS Corrélation électronique Perturbation theory Chemical concepts ELECTRONIC-STRUCTURE Aimantation Polarizabilities Excited states 3115vj Range separation Parallel speedup Correlation and relativity DEPENDENT BASIS-SETS Electric and magnetic properties Electric Dipole Moments Ab initio calculation Valence bond Diatomic molecules Carbon Nanotubes Quantum Monte Carlo Chimie quantique Atrazine ENANTIOMERIC MOLECULES CHEMICAL-SHIFTS Coupled cluster theory Atomic and molecular structure and dynamics Spin-orbit interactions Density functional theory Argile Diatomics molecules Anderson mechanism 3115bw 3315Fm 3115ae CIPSI COMPUTATION Parity violation Determinants Circular dichroism Atom AROMATIC-MOLECULES ELECTROWEAK INTERACTIONS Analytic gradient 3115aj 3470+e Atomic data Calcul ab initio AB-INITIO CALCULATION