Found: 38
Select item for more details and to access through your institution.
Diameter Effect on the Sidewall Functionalization of Single-Walled Carbon Nanotubes by Addition of Dichlorocarbene.
- Published in:
- Advanced Functional Materials, 2012, v. 22, n. 24, p. 5216, doi. 10.1002/adfm.201201777
- By:
- Publication type:
- Article
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.
- Published in:
- Scientific Data, 2020, v. 7, n. 1, p. N.PAG, doi. 10.1038/s41597-020-00638-4
- By:
- Publication type:
- Article
Materials Cloud, a platform for open computational science.
- Published in:
- Scientific Data, 2020, v. 7, n. 1, p. N.PAG, doi. 10.1038/s41597-020-00637-5
- By:
- Publication type:
- Article
Carbene-Functionalized Single-Walled Carbon Nanotubes and Their Electrical Properties.
- Published in:
- Small, 2011, v. 7, n. 9, p. 1257, doi. 10.1002/smll.201002307
- By:
- Publication type:
- Article
Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba<sub>0.5</sub>Sr<sub>0.5</sub>Co<sub>0.8</sub>Fe<sub>0.2</sub>O<sub>2+δ</sub> and PrBaCo<sub>2</sub>O<sub>5+δ</sub>.
- Published in:
- Advanced Functional Materials, 2018, v. 28, n. 45, p. N.PAG, doi. 10.1002/adfm.201804355
- By:
- Publication type:
- Article
Thermal conductivity of glasses: first-principles theory and applications.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01033-4
- By:
- Publication type:
- Article
Solids that are also liquids: elastic tensors of superionic materials.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-022-00948-8
- By:
- Publication type:
- Article
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials.
- Published in:
- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00920-6
- By:
- Publication type:
- Article
Thermodynamics and dielectric response of BaTiO<sub>3</sub> by data-driven modeling.
- Published in:
- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00845-0
- By:
- Publication type:
- Article
Enhanced Proton Conductivity in Y-Doped BaZrO<sub>3</sub> via Strain Engineering.
- Published in:
- Advanced Science, 2017, v. 4, n. 12, p. n/a, doi. 10.1002/advs.201700467
- By:
- Publication type:
- Article
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.
- Published in:
- Journal of Cheminformatics, 2017, v. 9, n. 1, p. 1, doi. 10.1186/s13321-017-0242-y
- By:
- Publication type:
- Article
Performance of arsenene and antimonene double-gate MOSFETs from first principles.
- Published in:
- Nature Communications, 2016, v. 7, n. 8, p. 12585, doi. 10.1038/ncomms12585
- By:
- Publication type:
- Article
Phonon hydrodynamics in two-dimensional materials.
- Published in:
- Nature Communications, 2015, v. 6, n. 3, p. 6400, doi. 10.1038/ncomms7400
- By:
- Publication type:
- Article
Engineering polar discontinuities in honeycomb lattices.
- Published in:
- Nature Communications, 2014, v. 5, n. 10, p. 1, doi. 10.1038/ncomms6157
- By:
- Publication type:
- Article
The energy landscape of magnetic materials.
- Published in:
- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01310-w
- By:
- Publication type:
- Article
Author Correction: The rule of four: anomalous distributions in the stoichiometries of inorganic compounds.
- Published in:
- 2024
- By:
- Publication type:
- Correction Notice
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds.
- Published in:
- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01248-z
- By:
- Publication type:
- Article
Automated all-functionals infrared and Raman spectra.
- Published in:
- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01236-3
- By:
- Publication type:
- Article
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01140-2
- By:
- Publication type:
- Article
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01146-w
- By:
- Publication type:
- Article
Automated mixing of maximally localized Wannier functions into target manifolds.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01147-9
- By:
- Publication type:
- Article
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures.
- Published in:
- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01140-2
- By:
- Publication type:
- Article
Lattice anharmonicity in low-dimensional carbon systems.
- Published in:
- Physica Status Solidi (B), 2008, v. 245, n. 10, p. 2149, doi. 10.1002/pssb.200879659
- By:
- Publication type:
- Article
Band-Like Electron Transport with Record-High Mobility in the TCNQ Family.
- Published in:
- Advanced Materials, 2015, v. 27, n. 15, p. 2453, doi. 10.1002/adma.201405699
- By:
- Publication type:
- Article
First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ perovskite under strain conditions.
- Published in:
- Materials for Renewable & Sustainable Energy, 2016, v. 5, n. 4, p. 1, doi. 10.1007/s40243-016-0078-9
- By:
- Publication type:
- Article
Potential-induced nanoclustering of metallic catalysts during electrochemical CO<sub>2</sub> reduction.
- Published in:
- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-05544-3
- By:
- Publication type:
- Article
Electrosorption at metal surfaces from first principles.
- Published in:
- NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00394-4
- By:
- Publication type:
- Article
Automated high-throughput Wannierisation.
- Published in:
- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0312-y
- By:
- Publication type:
- Article
Photorealistic modelling of metals from first principles.
- Published in:
- NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0266-0
- By:
- Publication type:
- Article
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water.
- Published in:
- NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0238-4
- By:
- Publication type:
- Article
Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential.
- Published in:
- NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0125-4
- By:
- Publication type:
- Article
Precision and efficiency in solid-state pseudopotential calculations.
- Published in:
- NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0127-2
- By:
- Publication type:
- Article
Deterministic grayscale nanotopography to engineer mobilities in strained MoS<sub>2</sub> FETs.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-51165-4
- By:
- Publication type:
- Article
In Situ Nucleation‐Decoupled and Site‐Specific Incorporation of Å‐Scale Pores in Graphene Via Epoxidation (Adv. Mater. 51/2022).
- Published in:
- Advanced Materials, 2022, v. 34, n. 51, p. 1, doi. 10.1002/adma.202270353
- By:
- Publication type:
- Article
In Situ Nucleation‐Decoupled and Site‐Specific Incorporation of Å‐Scale Pores in Graphene Via Epoxidation.
- Published in:
- Advanced Materials, 2022, v. 34, n. 51, p. 1, doi. 10.1002/adma.202206627
- By:
- Publication type:
- Article
Determination of Conduction and Valence Band Electronic Structure of LaTiO<sub> x</sub>N<sub> y</sub> Thin Film.
- Published in:
- ChemSusChem, 2017, v. 10, n. 9, p. 2099, doi. 10.1002/cssc.201601632
- By:
- Publication type:
- Article
Piezoelectric softening by Nb substitution in (Ba,Pb)ZrO<sub>3</sub> ceramics.
- Published in:
- Journal of the American Ceramic Society, 2017, v. 100, n. 5, p. 1885, doi. 10.1111/jace.14718
- By:
- Publication type:
- Article
NMR shifts for polycyclic aromatic hydrocarbons from first-principles.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 14, p. 3336, doi. 10.1002/qua.21941
- By:
- Publication type:
- Article