Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

2020 ◽  
Vol 22 (41) ◽  
pp. 23530-23544
Author(s):  
Nora Lüdtke ◽  
Jelena Föller ◽  
Christel M. Marian
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Luminescence Properties ◽  
Chemical Methods ◽  
Coordination Numbers ◽  
Quantum Chemical Methods

Electronic structures and excited-state properties of Cu(i) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Quantum Chemical Methods for the Design of Molecular Non-Linear Optical Materials

1994 ◽  
Vol 374 ◽  
Author(s):  
Stephen Till ◽  
Jennifer Till
Keyword(s):  
Excited State ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Approximate Methods ◽  
Standard Quantum ◽  
Transfer Rates ◽  
Large Size ◽  
Quantum Chemical Methods ◽  
Computational Implementation ◽  
Non Linear

AbstractThe quantum chemical design of new molecular materials for non-linear applications requires a fundamental understanding of electronic structure and properties. Targeted synthesis of candidates greatly reduces the costs and timescales of an empirical search and this is aided by prior calculation of excited state energies, energy relaxation and transfer rates, molecule-environment interactions and excited state chemistry.Essentially, the problems encountered in the routine application of standard quantum chemical methods are caused by the large size of the molecules of interest. This necessitates either the design of ultra-fast computers or numerical methods which facilitate the application of ‘exact’ techniques or the development of less resource intensive approximate methods with proven accuracy.We shall outline the theories used in the calculation of optical properties and review their computational implementation. Calculations on annellated tetraazaporphyrazines will be presented in illustration.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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