A comparative study of density functional and density functional tight binding calculations of defects in graphene.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 276, doi. 10.1002/pssb.201100630
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- Article
Works matching IS 03701972 AND DT 2012 AND VI 249 AND IP 2
Results: 26
1
2
Simulated coating of carbon nanotube networks by a beam of carbon atoms.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 317, doi. 10.1002/pssb.201100623
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- Article
3
Structural properties of metal-organic frameworks within the density-functional based tight-binding method.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 335, doi. 10.1002/pssb.201100634
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- Article
4
Excited state properties of Si quantum dots.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 401, doi. 10.1002/pssb.201100719
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- Article
5
Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 259, doi. 10.1002/pssb.201100524
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- Article
6
Back Cover: Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO<sub>2</sub>/water interfaces (Phys. Status Solidi B 2/2012).
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. n/a, doi. 10.1002/pssb.201100786
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- Article
7
Content (Phys. Status Solidi B 2/2012).
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 225, doi. 10.1002/pssb.201240905
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- Article
8
Evolution of physical properties of conjugated systems.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 306, doi. 10.1002/pssb.201100651
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- Article
9
Electronic-structure calculations of large cadmium chalcogenide nanoparticles.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 384, doi. 10.1002/pssb.201100622
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- Article
10
First-principles Liouville-von Neumann equation for open systems and its applications.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 270, doi. 10.1002/pssb.201100530
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- Article
11
Extensions of DFTB to investigate molecular complexes and clusters.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 245, doi. 10.1002/pssb.201100615
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- Article
12
Where does tight binding go from here?
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 231, doi. 10.1002/pssb.201100516
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- Article
13
Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 368, doi. 10.1002/pssb.201100556
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- Article
14
Identification of defects at the interface between 3C-SiC quantum dots and a SiO<sub>2</sub> embedding matrix.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 360, doi. 10.1002/pssb.201100527
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- Article
15
Front Cover: A Compilation in honor of Thomas Frauenheim (Phys. Status Solidi B 2/2012).
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. n/a, doi. 10.1002/pssb.201290000
- Publication type:
- Article
16
Water free proton transport in imidazole functionalised silicon dioxide material: Calculation of free energy barrier dependent on the mCEC proton coordinate.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 376, doi. 10.1002/pssb.201100464
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- Article
17
In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 343, doi. 10.1002/pssb.201100457
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18
Information for authors.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 414, doi. 10.1002/pssb.201240908
- Publication type:
- Article
19
Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO<sub>2</sub>/water interfaces.
- Published in:
- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 292, doi. 10.1002/pssb.201100786
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- Publication type:
- Article
20
Range separated functionals in the density functional based tight-binding method: Formalism.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 237, doi. 10.1002/pssb.201100694
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- Article
21
A tribute to Thomas Frauenheim.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 229, doi. 10.1002/pssb.201240907
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- Article
22
Density-functional-based prediction of a spin-ordered open-shell singlet in an unpassivated graphene nanofilm.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 283, doi. 10.1002/pssb.201100796
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- Article
23
Issue Information.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. n/a, doi. 10.1002/pssb.201290002
- Publication type:
- Article
24
Molecular and electronic structures of endohedral fullerenes, Sc<sub>2</sub>C<sub>2</sub>@ C<sub>3v</sub>-C<sub>82</sub> and Sc<sub>2</sub>@ C<sub>3v</sub>-C<sub>82</sub>: Benchmark for SCC-DFTB and proposal of new inner cluster structures.
- Published in:
- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 324, doi. 10.1002/pssb.201100767
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- Article
25
Recent and forthcoming publications in pss.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 228, doi. 10.1002/pssb.201240906
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- Article
26
Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 392, doi. 10.1002/pssb.201100536
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- Publication type:
- Article