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Journal Article
Journal of materials chemistry. C, Materials for optical and electronic devices, ISSN 2050-7534, 2016, Volume 4, Issue 16, pp. 3592 - 3598
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2012, Volume 86, Issue 4
Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of defect systems is compared... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | TEMPERATURE | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | INITIO | TOTAL-ENERGY CALCULATIONS | DEPENDENCE
Journal Article
Journal of catalysis, ISSN 0021-9517, 01/2016, Volume 333, pp. 217 - 226
Journal Article
Computational materials science, ISSN 0927-0256, 2011, Volume 50, Issue 8, pp. 2295 - 2310
Journal Article
Scientific reports, ISSN 2045-2322, 2015, Volume 5, Issue 1, pp. 11374 - 11374
...- principles calculations Yang Jiao1, Anders Hellman1, Yurui Fang1, Shiwu Gao2 & Mikael Käll1 The formation of a Schottky barrier at the metal-semiconductor interface... 
AUGMENTED-WAVE METHOD | NANOPARTICLES | ELECTRON-EMISSION MICROSCOPY | MULTIDISCIPLINARY SCIENCES | NIOBIUM SURFACE SEGREGATION | INTERFACES | TOTAL-ENERGY CALCULATIONS | CHARGE SEPARATION | BASIS-SET | DOPED TITANIUM-DIOXIDE | INITIO MOLECULAR-DYNAMICS | Titanium | Nanoteknik | Nano Technology
Journal Article
Computational materials science, ISSN 0927-0256, 02/2018, Volume 143, pp. 431 - 438
Journal Article
New journal of physics, ISSN 1367-2630, 08/2015, Volume 17, Issue 8, p. 83006
Journal Article
Computational materials science, ISSN 0927-0256, 2015, Volume 108, Issue PA, pp. 233 - 238
.... Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure... 
High-throughput | VASP | AFLOWLIB | Materials genomics | MATERIALS SCIENCE, MULTIDISCIPLINARY | ULTRASOFT PSEUDOPOTENTIALS | TOTAL-ENERGY CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | INITIO MOLECULAR-DYNAMICS | TRANSITION | METALS | AFLOWLIB.ORG | GAS | ELECTRONIC-STRUCTURE | Exchange | Electronic structure | Databases | Mathematical analysis | Plane waves | Materials science | Density | Standards
Journal Article
Journal of materials chemistry. A, Materials for energy and sustainability, ISSN 2050-7488, 2016, Volume 4, Issue 37, pp. 14170 - 14179
A novel beta-cyclodextrin modified, multifunctional, layer-by-layer graphitic carbon nitride (g-C3N4/beta-CD) was successfully synthesized and applied as an... 
ZERO-VALENT IRON | ENERGY & FUELS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAPHENE | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | PB(II) | CONTROLLABLE SYNTHESIS | ADSORPTION | HYDROGEN EVOLUTION | ORGANIC POLLUTANTS | OXIDE COMPOSITE | Chemisorption | Adsorption | Aqueous solutions | Surface chemistry | Mathematical models | Remediation | Pollutants | Carbon nitride
Journal Article
Applied physics letters, ISSN 1077-3118, 2011, Volume 98, Issue 17, pp. 173102 - 173102-3
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations... 
GRAPHENE | AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | TOTAL-ENERGY CALCULATIONS | CARBON | BASIS-SET | Physics - Mesoscale and Nanoscale Physics
Journal Article
Applied surface science, ISSN 0169-4332, 03/2019, Volume 469, pp. 456 - 462
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 11/2019, Volume 123, Issue 44, pp. 26831 - 26841
...(p-phenylene vinylene) (PPV) polymer in the crystal phase. We combine electronic structure calculations with coupled exciton-nuclear quantum dynamics in order to parameterize exciton evolution in J- and H-aggregate configurations... 
NONADIABATIC S-1-S-2 PHOTODYNAMICS | UP-CONVERSION | EXCITATIONS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | INITIO MOLECULAR-DYNAMICS | SINGLET | TRANSPORT | CONJUGATED POLYMERS | BINDING-ENERGY
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2013, Volume 88, Issue 9
... both first-order and second-order phase transitions upon heating. We perform a first-principles, statistical-mechanical analysis of finite temperature phase stability of ZrOx using a cluster expansion Hamiltonian and Monte Carlo calculations... 
ORDER-DISORDER TRANSFORMATION | OXYGEN | PHASE-DIAGRAM CALCULATIONS | PHYSICS, CONDENSED MATTER | OXIDE | CRYSTAL-STRUCTURE | TOTAL-ENERGY CALCULATIONS | EQUAL-TO 1/2 | ALLOY | INITIO MOLECULAR-DYNAMICS | WAVE BASIS-SET
Journal Article