Metal Complexes of 5,15-Porphyrinquinones: Systematic Study of Crystal Structure, Electronic Structure, and Lewis Acidity

2020 ◽  
Author(s):  
Ken-ichi Yamashita ◽  
Daisuke Hirano ◽  
Ken-ichi Sugiura
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Metal Complexes ◽  
Systematic Study ◽  
Lewis Acidity

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

Metal complexes as host molecules: the X-ray crystal structure of [Mo{HB(3,5-Me2pz)3}(NO){1,3-O2-4-CH2(C6H13)C6H2}]4·2CH2Cl2

Polyhedron ◽  
1997 ◽  
Vol 16 (13) ◽  
pp. 2329-2333 ◽  
Author(s):  
Timothy E. Berridge ◽  
Hongli Chen ◽  
Thomas A. Hamor ◽  
Christopher J. Jones
Keyword(s):  
Crystal Structure ◽  
Metal Complexes ◽  
X Ray ◽  
Host Molecules

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

Electronic structure and photocatalytic band offset of few-layer GeP2

2017 ◽  
Vol 5 (42) ◽  
pp. 22146-22155 ◽  
Author(s):  
Fazel Shojaei ◽  
Jae Ryang Hahn ◽  
Hong Seok Kang
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Structure Prediction ◽  
Prediction Method ◽  
Group Iv ◽  
Band Offset ◽  
Two Dimensional ◽  
Crystal Structure Prediction ◽  
T Phase ◽  
Structure Prediction Method

Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2in the tetragonal (T) phase never observed for other group IV–V compounds.

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