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Density functional theory  5 times
Chemical bond  2 times
Carbon  2 times
Ultrahydrophobicity  1 time
Solvation  1 time
Robert S. Mulliken  1 time
Quantum mechanics  1 time
Polymer  1 time
Polarizability  1 time
Plane wave  1 time
Phonon  1 time
Perovskite  1 time
Organometallic chemistry  1 time
Monte Carlo method  1 time
Molecular orbital  1 time
Molecular dynamics  1 time
Magnesium  1 time
Isotope  1 time
Ion  1 time
Hydrogen bond  1 time
Hydrogen  1 time
Harmonic  1 time
HOMO/LUMO  1 time
Finite element method  1 time
Ethylenediamine  1 time
Ethylene glycol  1 time
Ether  1 time
Electronvolt  1 time
Dopant  1 time
Dimethyl ether  1 time
Dependent and independent variables  1 time
Cyclohexane  1 time
Coumarin  1 time
Corundum  1 time
Coordination number  1 time
Cantilever  1 time
Calcium  1 time
Brillouin zone  1 time
Band gap  1 time

Publications tagged with this subject: 13

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1. Ab initio study of the structure and electronic properties of magnesium and calcium nitrates and their crystal hydrates

2. Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water

3. Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal

4. Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

5. Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

6. Frontier orbitals and ligand-to-metal charge transfer electronic transitions in d 0-metal complexes

7. Green’s-function-based-finite element analysis of fully plane anisotropic elastic bodies

8. Dimethyl ether in nanotubes: Structural variations and conformational preferences

9. Factors of 18O/16O fractionation in corundum estimated from the calculation of isotopic shifts on vibration frequencies

10. Electroconductive hydrophobic polymer composite materials based on oxidized carbon nanotubes modified with tetrafluoroethylene telomers

11. Effects of internal relaxation under inplane strain on the structural, electronic and optical properties of perovskite BaZrO3

12. First principles hybrid functional study of small polarons in doped SrCeO3 perovskite: towards computation design of materials with tailored polaron

13. Reactivity of cycloalkanes in hydrogen abstraction with different acceptors


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