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[hal-02292638] Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals  (21/09/2019)  
[hal-01149053] Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review  (20/09/2019)  
[hal-02289342] Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD  (21/09/2019)  
[hal-02289341] Chemically Accurate Excitation Energies With Small Basis Sets  (21/09/2019)  
[hal-02289339] Evaluating 0–0 Energies with Theoretical Tools: A Short Review  (21/09/2019)  
[hal-02289337] Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies  (21/09/2019)  
[hal-02282079] New study of the line profiles of sodium perturbed by H 2  (21/09/2019)  
[hal-02156152] Line Profiles of the Calcium I Resonance Line in Cool Metal-polluted White Dwarfs  (21/09/2019)  
[hal-02184636] The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study  (21/09/2019)  
[hal-02184560] Conical intersection properties unraveled by the position spread tensor  (21/09/2019)  
[hal-02157296] Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians  (21/09/2019)  
[hal-02156091] Distributed Gaussian orbitals for molecular calculations: application to simple systems  (21/09/2019)  
[hal-02155386] A simple position operator for periodic systems  (21/09/2019)  
[hal-02153216] A Density-Based Basis-Set Correction for Wave Function Theory  (20/09/2019)  
[hal-02140286] RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex  (21/09/2019)  

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Keywords

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