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Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2011, Volume 83, Issue 13
Journal Article
Nanoscale, ISSN 2040-3364, 09/2014, Volume 6, Issue 17, pp. 10216 - 10223
Colored TiO2 has attracted enormous attention due to its visible light absorption and excellent photocatalytic activity. In this report, we develop a simple... 
Journal Article
Nanoscale, ISSN 2040-3364, 09/2014, Volume 6, Issue 17, pp. 10216 - 10223
Colored TiO2 has attracted enormous attention due to its visible light absorption and excellent photocatalytic activity. In this report, we develop a simple... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | NANOTUBE ARRAYS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METAL-ION DOPANTS | NANOSCIENCE & NANOTECHNOLOGY | NANOWIRE ARRAYS | CHEMISTRY, MULTIDISCIPLINARY | VISIBLE-LIGHT | NANOPARTICLES | ABSORPTION | QUANTUM-SIZED TIO2 | FUNCTIONALS | WATER
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1098-0121, 2006, Volume 74, Issue 3
.... In addition, the implementation relies on the PAW method, which allows to treat d-states with relatively modest effort and permits the reevaluation of the core-valence interaction on the level... 
AUGMENTED-WAVE METHOD | ELECTRONIC-PROPERTIES | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | RESPONSE FUNCTIONS | APPROXIMATION | SEMICONDUCTORS | SOLIDS | PARTICLE BAND-STRUCTURE | SPACE-TIME METHOD | SELF-ENERGY
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 2007, Volume 19, Issue 32, pp. 326220 - 326220 (23)
Journal Article
Applied catalysis. B, Environmental, ISSN 0926-3373, 07/2018, Volume 227, pp. 190 - 197
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2015, Volume 137, Issue 5, pp. 1972 - 1982
Infrared (IR) studies of Au/TiO2 catalyst particles indicate that charge transfer from van der Waals-bound donor or acceptor molecules on TiO2 to or from Au... 
GOLD NANOPARTICLES | AUGMENTED-WAVE METHOD | CONDUCTION-BAND ELECTRONS | CARBON-MONOXIDE | WORK FUNCTION | PERIMETER SITES | METAL SURFACES | IR SPECTROSCOPY | CHEMISTRY, MULTIDISCIPLINARY | SULFUR-HEXAFLUORIDE | TRANSIENT ABSORPTION-SPECTROSCOPY
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2019, Volume 150, Issue 5, p. 054101
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code... 
DENSITY | CHEMISTRY, PHYSICAL | ACCURATE | INTEGRATION SCHEME | ALLOYS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Exchanging | Density functional theory | Correlation | Partitioning | Mathematical analysis
Journal Article
CrystEngComm, ISSN 1466-8033, 2018, Volume 20, Issue 34, pp. 4935 - 4941
... and moisture stability. In this work, we report Cs3Bi2I9 bulk crystals grown by a low temperature solvent volatilized crystallization method... 
TRANSITION | AUGMENTED-WAVE METHOD | SINGLE-CRYSTALS | DETECTORS | SEMICONDUCTOR | METALS | TOTAL-ENERGY CALCULATIONS | CRYSTALLOGRAPHY | CSPBBR3 | BASIS-SET | CHEMISTRY, MULTIDISCIPLINARY | INITIO MOLECULAR-DYNAMICS
Journal Article
CrystEngComm, 8/2018, Volume 2, Issue 34, pp. 4935 - 4941
... air and moisture stability. In this work, we report Cs 3 Bi 2 I 9 bulk crystals grown by a low temperature solvent volatilized crystallization method... 
Solar cells | Crystal growth | Conduction bands | First principles | Radiation detectors | Crystallization | Photoluminescence | Cesium | Perovskites | Lead free | Valence band | Single crystals | Photovoltaic cells | Anisotropy | Morphology | Bismuth | Photoelectricity | Carrier mobility | Crystal structure | Iodine | Electrons | Low temperature
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2009, Volume 80, Issue 16
The cluster expansion (CE) method has been used to evaluate configurational properties in multicomponent systems based on the density-functional theory (DFT) calculations... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | 1ST-PRINCIPLES | METAL-ALLOYS | STABILITY | PHASE-TRANSFORMATIONS | TOTAL-ENERGY CALCULATIONS
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 2017, Volume 29, Issue 16, p. 165901
.... This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances... 
structure descriptor | crystal structure prototype | database | structure prediction | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | CALYPSO | INFORMATION | ICSD | CRYSTALLOGRAPHY | PROTEIN DATA-BANK | DENSITY-FUNCTIONAL THEORY | FILE | Physics - Materials Science
Journal Article
Journal of magnetism and magnetic materials, ISSN 0304-8853, 10/2017, Volume 440, pp. 167 - 170
A new universal method is developed for determination of nanostructure kinetic stability (KS... 
Kinetic stability | Graphene nanoribbons | Nanostructures | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MATERIALS SCIENCE, MULTIDISCIPLINARY | Graphene | Analysis | Bonds | Methods
Journal Article
Journal of materials science, ISSN 1573-4803, 06/2012, Volume 47, Issue 21, pp. 7601 - 7614
The solubility product of NbC in low alloyed steel is computed from electronic density functional methods including the effects of electronic, vibrational, and magnetic excitations... 
Polymer Sciences | Materials Science, general | Mechanics | Characterization and Evaluation of Materials | Material Science | Crystallography | Continuum Mechanics and Mechanics of Materials | SHORT-RANGE-ORDER | AUGMENTED-WAVE METHOD | MISCIBILITY GAP | CARBON | FE-C | NIOBIUM COLUMBIUM CARBIDE | THERMODYNAMIC ANALYSIS | MATERIALS SCIENCE, MULTIDISCIPLINARY | TITANIUM-CARBIDE | GAMMA-IRON | PHASE-DIAGRAMS
Journal Article
Physical review letters, ISSN 1079-7114, 2013, Volume 110, Issue 16, p. 166404
An ab initio method is presented to calculate shallow impurity levels in bulk semiconductors... 
AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | DEFECTS | PHYSICS, MULTIDISCIPLINARY | DIELECTRIC THEORY | TOTAL-ENERGY CALCULATIONS | BINDING-ENERGIES | BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2012, Volume 137, Issue 22, p. 224108
A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed... 
AUGMENTED-WAVE METHOD | CRYSTAL-STRUCTURE PREDICTION | GLOBAL OPTIMIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRAPHENE | SIMULATION | 1ST PRINCIPLES | ELECTRONIC-STRUCTURE
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 11/2016, Volume 120, Issue 43, pp. 8761 - 8768
.... In this work we describe an efficient algorithm to determine accurate free energies of solids in simulations using the recently proposed temperature-dependent effective potential method (TDEP... 
ELASTICITY | AUGMENTED-WAVE METHOD | METALS | HCP-FE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EARTHS INNER-CORE | CHEMISTRY, PHYSICAL | HIGH-PRESSURES | IRON | BASIS-SET | ANISOTROPY | INITIO MOLECULAR-DYNAMICS | Molecular simulation | Computational chemistry | Usage | Iron compounds | Chemical properties | Research
Journal Article
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