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quantum chemistry

National Institutes of Health

Papers overview

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2018
2018
This work presents a dynamic and kinetic study on the dimerization of polycyclic aromatic hydrocarbon (PAH) molecules and… 
2015
2015
A fully numerical method for the time-dependent Hartree-Fock and density functional theory (TD-HF/DFT) with the Tamm-Dancoff (TD… 
2015
2015
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The v = 12, J = 0 - 3… 
2013
2013
A quantum calibrated polarizable-charge transfer force field (QPCT) has been proposed to accurately describe the interaction… 
Review
2013
Review
2013
AbstractIn the present research, the experimentally observed regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2… 
2012
2012
A new model for predicting the UV-visible absorption spectra of secondary organic aerosols (SOA) has been developed. The model… 
Review
2007
Review
2007
  • N. Besley
  • 2007
  • Corpus ID: 15168305
Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work… 
2004
2004
Together with ionization potentials, cross sections provide valuable information for the interpretation of photoelectron spectra…