Combined IR/NIR and Density Functional Theory Calculations Analysis of the Solvent Effects on Frequencies and Intensities of the Fundamental and Overtones of the C═O Stretching Vibrations of Acetone and 2-Hexanone

2014 ◽  
Vol 118 (14) ◽  
pp. 2576-2583 ◽  
Author(s):  
Yujing Chen ◽  
Yusuke Morisawa ◽  
Yoshisuke Futami ◽  
Mirosław A. Czarnecki ◽  
Hai-Shui Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Stretching Vibrations

MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects

2020 ◽  
Author(s):  
Daniel G. S. Quattrociocchi ◽  
Antonio Rafael Oliveira ◽  
José Walkimar de Mesquita Carneiro ◽  
Carlos Murilo Romero Rocha ◽  
António J. C. Varandas
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Functional Theory ◽  
Basis Set Extrapolation

scholarly journals Density functional theory study of the photosensitization mechanisms of indigo

2009 ◽  
Vol 7 (3) ◽  
pp. 505-507
Author(s):  
Hong-Fang Ji ◽  
Liang Shen
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Triplet Excited State ◽  
Functional Theory ◽  
Thermodynamic Feasibility

AbstractThe triplet excited state properties and photosensitization mechanisms of indigo were investigated based on density functional theory calculations. The solvent effects on the photosensitization mechanisms of indigo have also been considered. The thermodynamic feasibility of the possible 1O2 and O2·−-photogeneration pathways by triplet excited state indigo in different solvents was explored, in order to gain some deeper insights into the photosensitization characters of the dye.

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.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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