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The Raman spectrum of the squarate (C4O4-2) anion: An ab initio basis set dependence study
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
The Raman Spectrum of the Squarate (C4O4-2 ) Anion: An Ab Initio Basis Set Dependence Study
(Sociedade Brasileira de Química, 2002)
Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
(Elsevier Science SA, 2019-02-15)
In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ...
An Ab Initio Multiple Cloning Method for Non-Adiabatic ExcitedState Molecular Dynamics in NWChem
(American Chemical Society, 2021-06)
The recently developed ab initio multiple cloning (AIMC) approach based on the multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. ...
Optical response of liquid acetonitrile at ambient conditions: The dynamical dielectric behavior from ab initio calculations
(2009)
We probe the linear optical properties of the neat liquid acetonitrile (CH3CN) at ambient conditions using ab initio density functional theory. Uncorrelated structures extracted from Monte Carlo simulation are employed to ...