scholarly journals The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

2012 ◽  
Vol 137 (5) ◽  
pp. 054313 ◽  
Author(s):  
J. A. Schmidt ◽  
M. S. Johnson ◽  
G. C. McBane ◽  
R. Schinke
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Vibrational Structure ◽  
Ultraviolet Spectrum ◽  
Electronic Transitions

scholarly journals Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

2017 ◽  
Vol 8 (6) ◽  
pp. 4318-4333 ◽  
Author(s):  
Zhuo Li ◽  
Jonathan D. Hirst
Keyword(s):  
Circular Dichroism ◽  
First Principles ◽  
Vibrational Structure ◽  
Electronic Transitions ◽  
First Principles Calculations ◽  
Quantitative Calculation ◽  
Near Ultraviolet ◽  
Circular Dichroïsm

Including the vibrational structure of the electronic transitions of aromatic groups allows quantitative calculation of protein near-UV circular dichroism.

scholarly journals Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles

2019 ◽  
Vol 123 (36) ◽  
pp. 22139-22150 ◽  
Author(s):  
Bharat K. Medasani ◽  
Maria L. Sushko ◽  
Kevin M. Rosso ◽  
Daniel K. Schreiber ◽  
Stephen M. Bruemmer
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Self Diffusion

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation

2019 ◽  
Vol 56 (11) ◽  
pp. 1014-1028
Author(s):  
Kun Jie Yang ◽  
Yue-Lin Liu ◽  
Peng Shao ◽  
Xu Zhang ◽  
Quan-Fu Han ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
First Principles ◽  
Compensation Effect

Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties

2019 ◽  
Vol 33 (15) ◽  
pp. 1950156
Author(s):  
Lei Wang ◽  
Meixia Xiao ◽  
Bingtian Tu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Gap ◽  
Electronic Transitions ◽  
Electronic Interaction ◽  
First Principles Calculations ◽  
Nonlinear Optical Material ◽  
Kdp Crystal ◽  
Intergroup Interactions ◽  
Linear Optical Properties

LAP crystal is an excellent nonlinear optical material and it has some unexplained specificities, which makes the interaction between groups in molecule received much attention. In this paper, the first-principles calculations are performed to investigate the intergroup interactions by the electronic structure and optical properties of LAP crystal. The energy gap of LAP crystal is 5.02 eV, indicating that the electronic transition is easier than KDP crystal. The strong electronic interaction between the carboxyl, phosphate and guanidine groups is found. In addition, since the LAP molecule has the greatest dipole in [010] direction and the electronic transitions are most likely to occur between the carboxyl group, phosphate and guanidine groups located on both ends of the molecule along [010] direction, the LAP crystal shows specific optical properties in this direction. The results reveal the correlations between the optical properties and the intergroup interactions of LAP crystal.

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