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2022
The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
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The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
openaire +1 more source
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
Accounts of Chemical Research, 2002Paolo Carloni +2 more
exaly
Ab initio calculations of mechanical properties: Methods and applications
Progress in Materials Science, 2015Jaroslav Pokluda +2 more
exaly
Ab Initio Crystal Field for Lanthanides
Chemistry - A European Journal, 2017Liviu Ungur, Liviu F Chibotaru
exaly
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
Angewandte Chemie - International Edition, 2007Roberto Improta +2 more
exaly
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
Journal of Chemical Physics, 2014Dmitry V Makhov +2 more
exaly
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
Angewandte Chemie - International Edition, 2016Giovannimaria Piccini +2 more
exaly