scholarly journals First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

2020 ◽  
Vol 22 (39) ◽  
pp. 22314-22323 ◽  
Author(s):  
R. R. Valiev ◽  
R. T. Nasibullin ◽  
V. N. Cherepanov ◽  
G. V. Baryshnikov ◽  
D. Sundholm ◽  
...  
Keyword(s):  
Rate Constants ◽  
First Principles ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Photophysical Properties ◽  
New Method ◽  
Lagrangian Multiplier ◽  
First Principles Calculations ◽  
Anharmonic Effects

A new method for calculating internal conversion rate constants (kIC), including anharmonic effects and using the Lagrangian multiplier technique, is proposed.

Fast estimation of the internal conversion rate constant in photophysical applications

2021 ◽  
Vol 23 (11) ◽  
pp. 6344-6348
Author(s):  
R. R. Valiev ◽  
R. T. Nasibullin ◽  
V. N. Cherepanov ◽  
A. Kurtsevich ◽  
D. Sundholm ◽  
...  
Keyword(s):  
Rate Constant ◽  
Efficient Method ◽  
Rate Constants ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Fast Estimation

An efficient method for estimating non-adiabatic coupling matrix elements (NACME) and rate constants for internal conversion (kIC) is presented.

Migration of Aluminum Atoms in the Transformation of γ–to θ–Alumina

2002 ◽  
Vol 731 ◽  
Author(s):  
Shu-Hui Cai ◽  
Karl Sohlberg
Keyword(s):  
Aluminum Oxide ◽  
Total Energy ◽  
First Principles ◽  
Conversion Rate ◽  
Metastable Phases ◽  
Thermal Dehydration ◽  
First Principles Calculations ◽  
Energy Calculations ◽  
Domain Boundaries ◽  
Transformation Pathways

Abstractγ– and θ–alumina are two metastable phases of aluminum oxide observed along the thermal dehydration sequence of boehmite before conversion to the final product α–alumina. The transformation from γ– to θ–alumina was studied by using Al16O24 cells. Motion of some Al atoms from their γalumina positions to new positions and no O motions result in an approximate structure that, upon relaxation by first-principles calculations, becomes the known θ–alumina structure. Total-energy calculations along the paths of the atomic motions have been used to map out transformation pathways. The model accurately predicts experimentally observed domain boundaries in θ–alumina and the γ– to θ–alumina conversion rate.

scholarly journals First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

2018 ◽  
Vol 20 (9) ◽  
pp. 6121-6133 ◽  
Author(s):  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Rate Constants ◽  
First Principles ◽  
Internal Conversion ◽  
Intersystem Crossing ◽  
Franck Condon ◽  
First Principles Method

A method for calculating the rate constants for internal-conversion (kIC) and intersystem-crossing (kISC) processes within the adiabatic and Franck–Condon (FC) approximations is proposed.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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