Redox Reactions of Selenium Compounds: Density Functional Theory Calculations on Model Intermediates and Transition Structures of the Redox Cycle Proposed for Selenoenzymes

ChemInform ◽  
2006 ◽  
Vol 37 (15) ◽  
Author(s):  
Zuzana Benkova ◽  
Juraj Kona ◽  
Gudrun Gann ◽  
Walter M. F. Fabian
Keyword(s):  
Density Functional Theory ◽  
Redox Reactions ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Cycle ◽  
Functional Theory ◽  
Selenium Compounds ◽  
Transition Structures

scholarly journals Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations

2021 ◽  
Author(s):  
Rodrigo Carvalho ◽  
Cleber Marchiori ◽  
Viorica-Alina Oltean ◽  
Stéven Renault ◽  
Tom Willhammar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Anode Materials ◽  
Redox Reactions ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Property ◽  
Functional Theory ◽  
Structure Property Relationships ◽  
New Generation ◽  
Battery Anode

Organic-based materials are potential candidates for a new generation of sustainable and environmentally friendly battery technologies, but insights are currently missing into the structural, kinetic and thermodynamic properties of how...

Addition of kinetic boron enolates generated from β-alkoxy methyl ketones to aldehydes. Density functional theory calculations on the transition structures

Tetrahedron ◽  
2009 ◽  
Vol 65 (42) ◽  
pp. 8714-8721 ◽  
Author(s):  
Luiz C. Dias ◽  
Sávio M. Pinheiro ◽  
Vanda M. de Oliveira ◽  
Marco A.B. Ferreira ◽  
Cláudio F. Tormena ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methyl Ketones ◽  
Functional Theory ◽  
Transition Structures

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Sign in / Sign up

Export Citation Format

Share Document