Tunable Electronic Coupling and Driving Force in Structurally Well-Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory

2013 ◽  
Vol 117 (42) ◽  
pp. 10824-10838 ◽  
Author(s):  
Paul J. Vallett ◽  
Jamie L. Snyder ◽  
Niels H. Damrauer
Keyword(s):  
Density Functional Theory ◽  
Driving Force ◽  
Density Functional ◽  
Electronic Coupling ◽  
Singlet Fission ◽  
Functional Theory ◽  
Computational Exploration

scholarly journals Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

2020 ◽  
Vol 22 (19) ◽  
pp. 10609-10623 ◽  
Author(s):  
Pavan Kumar Behara ◽  
Michel Dupuis
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Transition Element ◽  
Electronic Coupling ◽  
Functional Theory ◽  
Extended Systems ◽  
Periodic Dft

CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element VAB.

scholarly journals Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

2016 ◽  
Vol 7 (12) ◽  
pp. 2286-2293 ◽  
Author(s):  
Haisheng Ren ◽  
Makenzie R. Provorse ◽  
Peng Bao ◽  
Zexing Qu ◽  
Jiali Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Coupling ◽  
Functional Theory

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18048-18058 ◽  
Author(s):  
Lukas Trombach ◽  
Sebastian Ehlert ◽  
Stefan Grimme ◽  
Peter Schwerdtfeger ◽  
Jan-Michael Mewes
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Chemical Nature ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements ◽  
Bulk Properties ◽  
Computational Exploration

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

RSC Advances ◽  
2016 ◽  
Vol 6 (85) ◽  
pp. 81591-81596 ◽  
Author(s):  
Fengyu Li ◽  
Carlos R. Cabrera ◽  
Jingyang Wang ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
Functional Theory ◽  
Dft Computations ◽  
Computational Exploration

By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr2C (Cr2CO2) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs).

scholarly journals Singlet fission in chiral carbon nanotubes: Density functional theory based computation

2017 ◽  
Vol 147 (3) ◽  
pp. 034106 ◽  
Author(s):  
Andrei Kryjevski ◽  
Deyan Mihaylov ◽  
Brendan Gifford ◽  
Dmitri Kilin
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Singlet Fission ◽  
Functional Theory ◽  
Chiral Carbon
Sign in / Sign up

Export Citation Format

Share Document