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 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.

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.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations

2012 ◽  
Vol 24 (11) ◽  
pp. 2168-2177 ◽  
Author(s):  
Sabine Devautour-Vinot ◽  
Guillaume Maurin ◽  
Christian Serre ◽  
Patricia Horcajada ◽  
Denise Paula da Cunha ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dielectric Relaxation ◽  
Structure And Dynamics

MLCT State Structure and Dynamics of a Copper(I) Diimine Complex Characterized by Pump−Probe X-ray and Laser Spectroscopies and DFT Calculations

2003 ◽  
Vol 125 (23) ◽  
pp. 7022-7034 ◽  
Author(s):  
Lin X. Chen ◽  
George B. Shaw ◽  
Irina Novozhilova ◽  
Tao Liu ◽  
Guy Jennings ◽  
...  
Keyword(s):  
Dft Calculations ◽  
State Structure ◽  
Pump Probe ◽  
X Ray ◽  
Structure And Dynamics ◽  
Mlct State

ChemInform Abstract: Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations.

ChemInform ◽  
2012 ◽  
Vol 43 (32) ◽  
pp. no-no
Author(s):  
Sabine Devautour-Vinot ◽  
Guillaume Maurin ◽  
Christian Serre ◽  
Patricia Horcajada ◽  
Denise Paula da Cunha ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dielectric Relaxation ◽  
Structure And Dynamics ◽  
Abstract Structure
Sign in / Sign up

Export Citation Format

Share Document