C&EN

New Theoretical Infrared Line List for the Methyl Radical with Accurate Vibrational Band Origins from High-Level Ab Initio Calculations

Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS 1, Akademician Zuev Sq., Tomsk 634055 Russia Article Views are the COUNTER-compliant sum of full text article ...
GitHub

Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics

/\ |\ /| /++\ ||\ /|| /++++\ || \/ || || /+++++\ || || || /PyRAI2MD\ || || || /+++++\ __ || /+++++\ |\ | /\ |\/| | \ ||__ __ *=====* | \| /--\ | | |_/ Python Rapid ...
C&EN

A Global ab Initio Potential Energy Surface for Formaldehyde

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, and Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 ...
IEEE

Investigation of work function and surface energy of aluminum: An ab-initio study

Abstract: The work function and surface energy of aluminum with different orientations are investigated by employing the DFT simulation. We mainly focus on two situations: pure aluminum surface and ...
Tax Guru

Wrong Sanction Under Section 151 Makes Reassessment Void Ab Initio

Delhi ITAT granted substantial relief to the Assessee by remanding the reassessment for AY 2015-16 for verification and quashing the reassessment for AY 2016-17 on jurisdictional grounds. Accordingly, ...