Last submission, any type of documents

[hal-02318944] A Novel Intermolecular Potential to Describe the Interaction Between the Azide Anion and Carbon Nanotubes  (18/10/2019)  
[hal-02308390] Many-Body Effective Energy Theory: Photoemission at Strong Correlation  (15/10/2019)  
[hal-02308310] Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries  (11/10/2019)  
[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  (11/10/2019)  
[hal-01149053] Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review  (11/10/2019)  
[hal-02289342] Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD  (11/10/2019)  
[hal-02289341] Chemically Accurate Excitation Energies With Small Basis Sets  (11/10/2019)  
[hal-02289339] Evaluating 0–0 Energies with Theoretical Tools: A Short Review  (11/10/2019)  
[hal-02289337] Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies  (11/10/2019)  
[hal-02282079] New study of the line profiles of sodium perturbed by H 2  (11/10/2019)  
[hal-02156152] Line Profiles of the Calcium I Resonance Line in Cool Metal-polluted White Dwarfs  (11/10/2019)  
[hal-02184636] The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study  (15/10/2019)  
[hal-02184560] Conical intersection properties unraveled by the position spread tensor  (11/10/2019)  
[hal-02157296] Relativistic equation of motion coupled cluster based on four-compoment Hamiltonians  (11/10/2019)  
[hal-02156091] Distributed Gaussian orbitals for molecular calculations: application to simple systems  (11/10/2019)  

Search

Last submission with fulltext

Keywords

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