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Scripta materialia, ISSN 1359-6462, 2015, Volume 108, pp. 1 - 5
.... The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used... 
Thermal expansion | Thermal ellipsoid | First principles phonon calculation | AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | THERMAL-EXPANSION | DIAMOND | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | AB-INITIO | NANOSCIENCE & NANOTECHNOLOGY | ALUMINUM | METALS | Thermal properties | Freeware | Materials science | Source code | Mathematical analysis | Phonons
Journal Article
Computational materials science, ISSN 0927-0256, 2014, Volume 81, pp. 446 - 452
...) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials... 
High-throughput | Pseudopotentials | Density functional theory | AUGMENTED-WAVE METHOD | AB-INITIO METHODS | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALS | Availability | Freeware | Accuracy | Computation | Mathematical analysis | Benchmarking | Optimization | Physics - Materials Science
Journal Article
Reports on progress in physics, ISSN 0034-4885, 03/2012, Volume 75, Issue 3, pp. 036503 - 43
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 133, Issue 13, pp. 134105 - 134105-11
With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules... 
LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2009, Volume 106, Issue 12, pp. 123527 - 123527-9
The composition of β ″ precipitates in an Al-Mg-Si alloy has been investigated by atom probe tomography, ab initio density functional calculations, and quantitative electron diffraction... 
BETA''-PHASE | SYSTEM | magnesium alloys | PHYSICS, APPLIED | CRYSTAL-STRUCTURE | ELECTRON-DIFFRACTION | heat treatment | ALUMINUM-ALLOYS | MICROSCOPY | crystal microstructure | precipitation | PSEUDOPOTENTIALS | ab initio calculations | 1ST-PRINCIPLES | density functional theory | SEQUENCE | crystal structure | aluminium alloys | silicon alloys | LOCAL MAGNIFICATION | electron diffraction
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
.... The energies of the reactant and transition structures are refined by wavefunction‐type calculations for the reaction site... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Acta materialia, ISSN 1359-6454, 09/2017, Volume 136, pp. 249 - 261
.... Here, precise first-principles methods and calculations are used to assess all relevant SF energies as a function of Y, Al and Zn concentrations in the dilute limit relevant to current experiments... 
Stacking fault | Magnesium | Ab initio calculations | HCP | Solid solution alloying
Journal Article
International journal of quantum chemistry, ISSN 0020-7608, 02/2015, Volume 115, Issue 3, pp. 107 - 136
... and efficiency, as well as pioneering work how these methods are successfully applied to real‐world problems. Thus, quantum calculations, in particular via density functional theory, became an essential tool in many branches of chemical research... 
catalysis | OLED | chemical industry | application | Chemical industry | Catalysis | Application | IMINE CHELATE LIGANDS | QUANTUM SCIENCE & TECHNOLOGY | SOLID-STATE NMR | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OLEFIN POLYMERIZATION | CHEMISTRY, PHYSICAL | INTRAMOLECULAR PROTON-TRANSFER | F-BLOCK METALLOCENES | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | FISCHER-TROPSCH SYNTHESIS | DENSITY-FUNCTIONAL THEORY | GROUP-TRANSFER POLYMERIZATIONS | HARTREE-FOCK CALCULATIONS | Herbicides | Pesticides industry
Journal Article
Sensors and actuators. B, Chemical, ISSN 0925-4005, 12/2015, Volume 220, pp. 641 - 651
•We theoretically studied the interaction of the SO2, NH3, H2O, CO, CH4 and CO2 with 3PPy.•The geometrical as well as the electronic structures of 3PPy before... 
B3LYP | Ab-initio | Gas sensor | DFT | Polypyrrole | ELECTROCHEMISTRY | CHEMISTRY, ANALYTICAL | INSTRUMENTS & INSTRUMENTATION | POLYANILINE | ADSORPTION | Sensors | Mathematical analysis | Carbon dioxide | Spices | Molecular orbitals | Polypyrroles | Spectra | Carbon monoxide | Gas sensors
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 48, pp. 26564 - 26568
.... The rotational parameters are insufficient in themselves to determine cluster structures, so calculations are employed, and good agreement between the experiment and theory is found for the most... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2010, Volume 12, Issue 21, pp. 5503 - 5513
We briefly review our implementation of the real-space Green's function (RSGF) approach for calculations of X-ray spectra, focusing on recently developed parameter free models for dominant many-body effects... 
XANES SPECTRA | ELECTRON-GAS | ENERGY | SINGLE | PHOTOABSORPTION | ABSORPTION FINE-STRUCTURE | DEBYE-WALLER FACTORS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NEAR-EDGE STRUCTURE | SCATTERING | X-Ray Absorption Spectroscopy | Software | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | IMPLEMENTATION | APPROXIMATIONS | FOCUSING | X-RAY SPECTRA | DAMPING
Journal Article