Ab initio phasing macromolecular structures using electron-counted MicroED data | Nature Methods
Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys - IOPscience
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery - ScienceDirect
An ab initio based full-dimensional potential energy surface for OH + O 2 ⇄ HO 3 and low-lying vibrational levels of HO 3 - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C9CP02206F
Nanomaterials | Free Full-Text | Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study | HTML
Molecules | Free Full-Text | Ab Initio Dot Structures Beyond the Lewis Picture | HTML
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery - ScienceDirect
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis | SpringerLink
Ab initio theory of the nitrogen-vacancy center in diamond
343 questions with answers in AB INITIO CALCULATIONS | Science topic
SE - Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations
Wide-Ranging Reference Correlations for Dilute Gas Transport Properties Based on Ab Initio Calculations and Viscosity Ratio Measurements: Journal of Physical and Chemical Reference Data: Vol 49, No 1
Discovering chemistry with an ab initio nanoreactor | Nature Chemistry
Metals | Free Full-Text | Linking Ab Initio Data on Hydrogen and Carbon in Steel to Statistical and Continuum Descriptions | HTML
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery - ScienceDirect
Ab initio beginner's course topic 1
Ab initio thermodynamic properties of certain compounds in Nd-Fe-B system - ScienceDirect
Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation | Nature Computational Science
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations - Marx - 2006 - ChemPhysChem - Wiley Online Library
Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex | SpringerLink
Frontiers | Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations
Roadmap on dynamics of molecules and clusters in the gas phase | SpringerLink
A Hundred‐Year‐Old Experiment Re‐evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon - Smits - 2018 - Angewandte Chemie International Edition - Wiley Online Library
Prediction of Aqueous pKa Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths | ACS Omega
