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


[hal-03075075] Higher roots of the Schrodinger equation


[hal-03074895] What can’t CIPSI do?


[hal-03065485] Important algorithms for CIPSI


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


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


[hal-03032753] QUESTDB: a database of highly-accurate excitation energies for the electronic structure community


[hal-03030825] Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments


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


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


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


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


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


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


[hal-02959547] P,T-Odd Interactions in Atomic ${}^{129}$Xe and Phenomenological Applications



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