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Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 2, p. 024111
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2019, Volume 40, Issue 8, pp. 925 - 932
First principles electrodyanmics and quantum chemical simulations are performed to gain insights into the underlying mechanisms of the surface enhanced Raman... 
quantum chemical simulation | plasmonics | surface enhanced Raman scattering | alloy nanostructures | 2,2'-BIPYRIDINE | ENHANCED RAMAN-SPECTROSCOPY | SINGLE-MOLECULE | PYRIDINE | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION | RANDOMIZATION | CLUSTERS | RANDOM PATTERNS | BASIS-SETS | SCATTERING
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2019, Volume 40, Issue 25, pp. 2216 - 2226
We present our implementation autoCAS for fully automated multiconfigurational calculations, which we also make available free of charge on our webpages. The... 
quantum chemical calculations | CASSCF | ab initio calculations | CONFIGURATION-INTERACTION | STATE PERTURBATION-THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM INFORMATION | MATRIX RENORMALIZATION-GROUP | TRANSITION-METAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | ATOMS | ACTIVE SPACE | SPACE SCF METHOD
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2017, Volume 121, Issue 37, pp. 6896 - 6904
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2019, Volume 716, pp. 49 - 60
Pyridine-2-Benzotriazole was synthesized by reactions of the 1H-Benzotriazol (BtH) and 2-bromopyridine and then palladium (II) complex was synthesized by the... 
FT-IR | NMR | Raman | DFT | Pd (II) complex | FT-RAMAN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | LIGANDS | QUANTUM-CHEMICAL CALCULATIONS | DENSITY-FUNCTIONAL THEORY | SPECTRA | DERIVATIVES
Journal Article
Organic Electronics, ISSN 1566-1199, 2011, Volume 12, Issue 1, pp. 169 - 178
► Different charge-transport properties between CBP and TPD are explained. ► The electron-transport property (ETP) of CBP is superior to that of TPD. ► The... 
Organic LED | Reorganization energy | Quantum chemical calculation | Marcus theory | Charge transfer integral | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | HOLE-TRANSPORT | ELECTROLUMINESCENCE | DENSITY | FILMS | AMINES | LIGHT-EMITTING DEVICES | EXCHANGE | LAYER | DIAMINE
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 01/2013, Volume 19, Issue 4, pp. 1397 - 1409
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 07/2007, Volume 85, Issue 7-8, pp. 496 - 505
A computer program (EFGShield) is described that simplifies and summarizes the output from electric field gradient (EFG) and nuclear magnetic shielding tensor... 
Nuclear magnetic shielding tensor | Euler angles | Computer program | Quadrupolar coupling constant | Electric field gradient tensor | Quantum chemical calculations | Alkaline earth chloride hydrates | Usage | Dichloropropane | Quantum chemistry | Analysis | Chlorides | Chemical properties | Nuclear magnetic resonance | Electric fields
Journal Article
Journal of Biological Inorganic Chemistry, ISSN 0949-8257, 02/2019, Volume 24, Issue 1, pp. 11 - 20
Journal Article