ab initio calculations - Robuta Search

https://www.nist.gov/publications/isolated-line-shapes-molecular-oxygen-ab-initio-calculations-versus-measurements Isolated line shapes of molecular oxygen: ab initio calculations versus measurements | NIST Nov 10, 2018 - We present comparisons between measured isolated line shapes of molecular oxygen in air and those calculated, free of any adjusted parameter, using requantized ab initio calculations molecular oxygen https://www.nist.gov/publications/accurate-enthalpies-formation-bioactive-compounds-high-level-ab-initio-calculations Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations... Sep 24, 2025 - Our recently developed approach based on local coupled-cluster with single, double, and perturbative triple excitation [LCCSD(T)] model gives very efficient mea https://arxiv.org/abs/2503.18103 [2503.18103] In-medium nucleon-nucleon cross sections from relativistic ab initio calculations Abstract page for arXiv paper 2503.18103: In-medium nucleon-nucleon cross sections from relativistic ab initio calculations cross sections https://arxiv.org/abs/1607.05607 [1607.05607] Graphene and MoS2 interacting with water: a comparison by ab initio calculations Abstract page for arXiv paper 1607.05607: Graphene and MoS2 interacting with water: a comparison by ab initio calculations https://www.muni.cz/en/research/publications/1484556 Ab initio surface energy calculations and their application for the prediction of phase diagrams of... https://www.muni.cz/vyzkum/publikace/1731140 Unravelling local environments in mixed TiO2-SiO2 thin films by XPS and ab initio calculations |...