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