ab initio

adv.

从开始起；自始；

Ab initio molecular dynamics for liquid metals
Ab Initio Characterization of C- 4, C4H, and C4H-
Ab initio calculation of the origin of the distortion of α-PbO
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Energy-adjusted ab initio pseudopotentials for the second and third row transition elements
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra:  6,8-Dioxabicyclo[3.2.1]octane
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J Phys Chem 98...
COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu