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

(06/01/2021)  

[hal-03075075] Higher roots of the Schrodinger equation

(05/01/2021)  

[hal-03074895] What can’t CIPSI do?

(05/01/2021)  

[hal-03065485] Important algorithms for CIPSI

(18/12/2020)  

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

(04/01/2021)  

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

(14/12/2020)  

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

(09/04/2021)  

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

(17/02/2021)  

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

(30/11/2020)  

[hal-03018539] A Mountaineering Strategy to Excited States: Highly-Accurate Oscillator Strengths and Dipole Moments of Small Molecules

(08/03/2021)  

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

(27/11/2020)  

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

(08/12/2020)  

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

(24/11/2020)  

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

(24/11/2020)  

[hal-02958773] Spin polarization as an electronic cooperative effect

(18/11/2020)  

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Keywords

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