Skip to Main content Skip to Navigation

Last submission, any type of documents

[hal-02395774] Conical intersection properties unraveled by the position spread tensor

(24/11/2021)  

[hal-03096690] Ground and excited electronic states of AuH2via detachment energies on AuH2− using state-of-the-art relativistic calculations

(08/11/2021)  

[hal-02899747] Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

(03/11/2021)  

[hal-03075075] Higher roots of the Schrodinger equation

(03/11/2021)  

[hal-03074895] What can’t CIPSI do?

(03/11/2021)  

[hal-03065485] Important algorithms for CIPSI

(16/11/2021)  

[hal-03065446] Software development strategy in the TREX Center of Excellence

(03/11/2021)  

[hal-02899709] Ab initio diabatic and adiabatic calculations for francium hydride FrH

(03/11/2021)  

[hal-03031574] Optical spectra of 2D monolayers from time-dependent density functional theory

(03/11/2021)  

[hal-03022988] Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

(03/11/2021)  

[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

(03/11/2021)  

[hal-03013779] Mass–Metallicity Trends in Transiting Exoplanets from Atmospheric Abundances of H 2 O, Na, and K

(17/11/2021)  

[hal-01945741] Line shapes of the magnesium resonance lines in cool DZ white dwarf atmospheres⋆

(17/11/2021)  

[hal-02907956] Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

(03/11/2021)  

[hal-02922278] The performance of CIPSI on the ground state electronic energy of benzene

(03/11/2021)  

Search

Last submission with fulltext

Chargement de la page

Keywords

Spin-orbit interactions 3115ag Time-dependent density-functional theory Charge transfer state Beyond Standard Model Electron correlation Biodegradation Calcul ab initio Anderson mechanism Corrélation électronique Polarizabilities CIPSI Argile 3315Fm Density functional theory Argon Carbon Nanotubes Atrazine Configuration interaction AROMATIC-MOLECULES New physics Benchmarks Aimantation Time reversal violation BENZENE MOLECULE Acrolein CP violation Azide Anion Range separation Basis sets Coupled cluster calculations Atomic and molecular structure and dynamics Clay mineral 3115am Atrazine-cations complexes 3115ae Chiral oxorhenium Valence bond 3470+e Molecular properties Petascale Parity violation Dispersion coefficients Chemical concepts Quantum Chemistry Conditions aux limites périodiques Cluster coupling Chiral transition metal complexes CLUSTERS Diatomic molecules Abiotic degradation 3115vj Boys Relativistic quantum chemistry Numerical calculations CP Violation BIOMOLECULAR HOMOCHIRALITY AB-INITIO Line formation Electron electric moment COMPUTATION Large systems Pesticide Xenon 3115aj Béryllium Circular dichroism 3115vn CHEMICAL-SHIFTS Benzene Hyperfine structure Quantum Monte Carlo Perturbation theory ALGORITHM Atom Charge conjugation symmetry Chemical-Bonds Atomic data Ground states Configuration interactions Brown dwarfs 3115bw Car-Parrinello molecular dynamics Configuration state functions Excited states Parallel speedup Complex plane Single-core optimization Analytic gradient Atomic processes Ab initio calculation AB-INITIO CALCULATION Chiral halogenomethanes Chemical Physics Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Wave functions Relativistic corrections Diffusion Monte Carlo Chimie quantique Configuration Interaction