Structural, electronic, thermodynamic and spectral properties of Mgn (n=2–31) clusters. A DFT study

2016 ◽  
Vol 1079 ◽  
pp. 34-46 ◽  
Author(s):  
Sergey N. Belyaev ◽  
Sergey V. Panteleev ◽  
Stanislav K. Ignatov ◽  
Alexey G. Razuvaev
Keyword(s):  
Spectral Properties ◽  
Dft Study

Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Khadidja Adjir ◽  
Majda Sekkal-Rahal ◽  
Aurélien Moncomble ◽  
Jean-Paul Cornard
Keyword(s):  
Physical Properties ◽  
Spectral Properties ◽  
Nbo Analysis ◽  
Dft Study ◽  
Spectral Features

AbstractStructural and physical properties such as some spectral features of

Electronic structure and spectral properties of selected trimethyl-alloxazines: Combined experimental and DFT study

2009 ◽  
Vol 361 (1-2) ◽  
pp. 83-93 ◽  
Author(s):  
Magdalena Bruszyńska ◽  
Ewa Sikorska ◽  
Anna Komasa ◽  
Igor Khmelinskii ◽  
Luis F.V. Ferreira ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
Dft Study

scholarly journals Some Novel Tricyclic Caged-Nitramines - A DFT Study

2020 ◽  
pp. 35-48
Author(s):  
Lemi Türker
Keyword(s):  
Quantum Chemical ◽  
Spectral Properties ◽  
Dft Study ◽  
Optimization Process ◽  
Oxygen Balance ◽  
Cage Structure ◽  
Exchange Operation ◽  
Isomeric Structures

A tricyclic caged-nitramine structure having embedded RDX base has been designed. It also has three etheric linkages in the cage structure. In that sense it reminds TEX structure but it has much better oxygen balance than RDX and TEX. Then two hetero atom exchange operation (N to O replacement) at a time has been carried out to produce different isomeric structures. Through optimization process (B3LYP/6-311++G(d,p)) they have yielded some conformers and stereoisomers. The effect of heteroatom replacement on various geometrical, quantum chemical and spectral properties of the isomers have been investigated and discussed.

Caffeine interactions with salicylatocopper(II) complexes: Supramolecular structure, spectral properties and DFT study

2019 ◽  
Vol 486 ◽  
pp. 324-331
Author(s):  
Miroslava Puchoňová ◽  
Simona Matejová ◽  
Jozef Švorec ◽  
Milan Mazúr ◽  
Vladimír Jorík ◽  
...  
Keyword(s):  
Supramolecular Structure ◽  
Spectral Properties ◽  
Dft Study

Novel A3B-type tert-butyl-substituted tribenzodiazepinoporphyrazine: Synthesis, spectral properties and DFT study

2015 ◽  
Vol 139 ◽  
pp. 464-470 ◽  
Author(s):  
Pavel A. Tarakanov ◽  
Anton O. Simakov ◽  
Alexandr Yu. Tolbin ◽  
Irina O. Balashova ◽  
Vladimir I. Shestov ◽  
...  
Keyword(s):  
Spectral Properties ◽  
Dft Study ◽  
Tert Butyl
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