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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
Journal of physics. Condensed matter, ISSN 1361-648X, 2016, Volume 28, Issue 30, pp. 303001 - 303027
Journal Article
Acta materialia, ISSN 1359-6454, 2012, Volume 60, Issue 1, pp. 208 - 217
Journal Article
by Feng, J and Xiao, B and Zhou, R and Pan, W
Acta materialia, ISSN 1359-6454, 2013, Volume 61, Issue 19, pp. 7364 - 7383
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 04/2016, Volume 663, pp. 834 - 841
Using first-principles theory and further verified by the experimental results, we have studied the electronic structure, mechanical and thermal properties of... 
Pyrochlore | 78.40.Ha | First-principles calculation | Ceramics | Minimum thermal conductivity | 71.20.Ps | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | THERMAL-CONDUCTIVITY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2018, Volume 14, Issue 12, pp. 6269 - 6275
We report first-principles calculations of electronic gaps, lifetimes, and photoelectron spectra of a series of molecules, performed by efficiently combining the computation of electron... 
CHEMISTRY, PHYSICAL | BAND-GAPS | TEMPERATURE-DEPENDENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Coupling (molecular) | Perturbation theory | Electron states | First principles | Electronic structure | Perturbation methods | Mathematical analysis | Frequency spectrum | Photoelectrons | Coupling | Quantum theory | Electrons | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 2006, Volume 110, Issue 36, pp. 17719 - 17735
Journal Article