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

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.

Substituent effects on through-space intervalence charge transfer in cofacial metal–organic frameworks

2021 ◽  
Author(s):  
Patrick W. Doheny ◽  
Carol Hua ◽  
Bun Chan ◽  
Floriana Tuna ◽  
David Collison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Substituent Effects ◽  
Electronic Coupling ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural Modifications ◽  
Intervalence Charge Transfer ◽  
Metal Organic

Using a combined experimental, theoretical and density functional theory analysis, important insights into the effects of structural modifications on the degree of electronic coupling and rate of electron transfer are obtained for the framework [Zn(BPPFTzTz)(tdc)]·2DMF.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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