Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5545-5550 ◽  
Author(s):  
De-en Jiang ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Solvent Polarity ◽  
Density Functional Theory Calculations ◽  
Organic Electrolyte ◽  
Functional Theory ◽  
Organic Electrolytes

Classical density functional theory calculations suggest that there is an optimal dipole moment for the solvent in an organic electrolyte supercapacitor.

O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

2016 ◽  
Vol 18 (7) ◽  
pp. 5486-5490 ◽  
Author(s):  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Co Oxidation ◽  
Work Function ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interface Boundary ◽  
Functional Theory ◽  
O2 Activation

Density functional theory calculations reveal that the work function of Au supported on MgO(001) is substantially reduced because of an interfacial dipole moment formed at the Au/MgO interface.

scholarly journals Density functional theory calculations and molecular docking of 2-phenylbenzimidazoles with estrogen receptor for quantitative structure-activity relationship studies

2021 ◽  
pp. 44-44
Author(s):  
Mahani Madadi ◽  
Sayed Mohammadi ◽  
Khadije Anjomshoa
Keyword(s):  
Density Functional Theory ◽  
Estrogen Receptor ◽  
Dipole Moment ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Pharmaceutical Chemistry ◽  
Benzimidazole Derivatives ◽  
Functional Theory

Benzimidazole derivatives, especially 2-phenylbenzimidazole with various substituents on the C-5, C-2, and C-6 positions, are so important in pharmaceutical chemistry. Multiple linear regression was applied to predict the activity of 27 novel 2-phenylbenzimidazole derivatives as anticancer agents. At first, we effort to create a QSAR model for a selected series of novel 2-phenyl-benzimidazole with density functional theory and molecular docking descriptors. Then, we tried to investigate the nature of the interactions between 2-pheny-lbenzimidazole derivatives and the Estrogen Receptor by using the molecular docking method. Six descriptors of MATS4e, GATS5e, R6v, R1v+, dipole moment, and torsional free energy were selected for modelling. Due to docking results, increasing the binding energy, and decreasing the dipole moment could be increasing of inhibitor activity.

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.

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