scholarly journals Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations

2020 ◽  
Vol 19 (5) ◽  
pp. 644-653
Author(s):  
Daichi Kitagawa ◽  
Naoko Takahashi ◽  
Tatsumoto Nakahama ◽  
Seiya Kobatake
Keyword(s):  
Thermal Properties ◽  
Dft Calculations ◽  
Accurate Prediction ◽  
Thermal Reactivity

The best functional to predict the optical and thermal properties of DABs in DFT calculations was elucidated.

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

2016 ◽  
Vol 6 (18) ◽  
pp. 6879-6885 ◽  
Author(s):  
Zhiyao Duan ◽  
Yuanyuan Li ◽  
Janis Timoshenko ◽  
Samuel T. Chill ◽  
Rachel M. Anderson ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Dft Calculations ◽  
Structure And Dynamics ◽  
Exafs Study

We demonstrated the capability of combined EXAFS and DFT calculations for characterizing the structural and thermal properties of Au147 clusters.

scholarly journals First-principles study on the electrical and thermal properties of the semiconducting Sc3(CN)F2 MXene

RSC Advances ◽  
2018 ◽  
Vol 8 (40) ◽  
pp. 22452-22459 ◽  
Author(s):  
Kan Luo ◽  
Xian-Hu Zha ◽  
Yuhong Zhou ◽  
Zhansheng Guo ◽  
Cheng-Te Lin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
Dft Calculations ◽  
Specific Heat ◽  
Thermal Expansion Coefficient ◽  
First Principles ◽  
Two Dimensional ◽  
Nanoelectronic Devices ◽  
Low Thermal Expansion ◽  
High Carrier

The two-dimensional semiconducting Sc3(CN)F2 MXene presents relatively high carrier mobilities, specific heat and low thermal expansion coefficient from DFT calculations, and produces a good application prospect for nanoelectronic devices.

DFT calculations of structural, magnetic and thermal properties of C15, C14 and C36 Laves phases in Fe-Nb-Zr

2017 ◽  
Vol 83 ◽  
pp. 92-100 ◽  
Author(s):  
L. Rabahi ◽  
B. Alili ◽  
D. Bradai ◽  
T. Grosdidier ◽  
A. Kellou
Keyword(s):  
Thermal Properties ◽  
Dft Calculations ◽  
Laves Phases

A Novel Metal-Ligand Iodo-bridged Lead(II) Compound: Synthesis, Crystal Structure, Thermal Properties, and DFT Calculations of [Pb(dmp)I2]n

2010 ◽  
Vol 636 (8) ◽  
pp. 1596-1600 ◽  
Author(s):  
Behrouz Shaabani ◽  
Babak Mirtamizdoust ◽  
Davide Viterbo ◽  
Gianluca Croce ◽  
Hassan Hammud
Keyword(s):  
Crystal Structure ◽  
Thermal Properties ◽  
Dft Calculations ◽  
Compound Synthesis ◽  
Metal Ligand
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