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The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2015, Volume 119, Issue 41, pp. 10293 - 10299
The CH stretch vibrations of M+[cyclohexane]­[Ar] (M = Li, Na, and K) cluster ions were theoretically modeled. Results were compared to the corresponding... 
DENSITY FUNCTIONALS | FERMI RESONANCE | INFRARED-SPECTRA | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | CYCLOHEXANE | ANION CLUSTERS | HYDROGEN-BONDS | MOLECULES | Vibrational spectra | Cyclohexane | Research
Journal Article
Physical review letters, ISSN 0031-9007, 04/2007, Volume 98, Issue 17
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 2019, Volume 58, Issue 51, pp. 18710 - 18714
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2015, Volume 119, Issue 36, pp. 9506 - 9517
Journal Article
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 12, pp. 4306 - 4309
.... Here, we present FTIR and nuclear resonance vibrational spectroscopy (NRVS) experiments in conjunction with density functional theory (DFT... 
FEFE HYDROGENASES | ACTIVATION | MODELS | ACTIVE-SITE | LIGAND | IDENTIFICATION | CHEMISTRY, MULTIDISCIPLINARY | HYDROGENASE H-CLUSTER | CATALYTIC CYCLE | Chemical bonds | Nuclear magnetic resonance spectroscopy | Usage | Iron compounds | Chemical properties | Analysis
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 10/2016, Volume 81, Issue 20, pp. 9669 - 9686
Vibrational frequencies can be measured and calculated with high precision. Therefore, they are excellent tools for analyzing the electronic structure of a molecule... 
DENSITY FUNCTIONALS | MULTICENTER BOND INDEXES | CHEMICAL-SHIFTS NICS | LOCAL AROMATICITY | HOMA INDEX | MOLECULAR-STRUCTURE | THEORETICAL DETERMINATION | PI-ELECTRON DELOCALIZATION | RESONANCE ENERGY | CHEMISTRY, ORGANIC | STABILIZATION ENERGY | Chemical properties | Cyclic compounds | Analysis | Vibrational spectra
Journal Article