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The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 3, p. 034705
To understand the enhanced effects and new hydrogen absorption properties of metal nanoparticles, we theoretically investigated the hydrogen absorption in Pd... 
AUGMENTED-WAVE METHOD | STORAGE PROPERTIES | ALLOYS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | DIFFRACTION | DIFFUSION | ABSORPTION | LATTICE | SMALL PALLADIUM PARTICLES | ELECTRONIC-STRUCTURE | Gas absorption | Nanoparticles | Hydrogen storage | Absorption | Hydrogen | Surface chemistry | Density functional theory | Palladium | Heat treating | Surface stability
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 12/2015, Volume 1702, Issue 1
We analyzed the interaction energy between water clusters and graphene model compound by using density functional theory. The mono- and multi-layer interaction... 
Multilayers | Wettability | Water chemistry | Graphene | Dependence | Density functional theory | Contact angle
Conference Proceeding
KONA Powder and Particle Journal, ISSN 0288-4534, 2015, Volume 32, Issue 32, pp. 75 - 84
Powder-based additive manufacturing (AM) technology has increasingly attracted attention because it realizes fabrication of arbitral three-dimensional... 
Apatite | Powder bed fusion | Additive manufacturing (AM) | Bone implant | Tailor-made | additive manufacturing (AM) | bone implant | tailor-made | MATERIALS SCIENCE, MULTIDISCIPLINARY | powder bed fusion | MECHANICAL-PROPERTIES | PROTOTYPES | apatite | ENGINEERING, CHEMICAL | TEXTURE | ALIGNMENT | ORIENTATION | TI-6AL-4V | BONE | TISSUES | MICROSTRUCTURE
Journal Article
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2018, Volume 118, Issue 2, pp. e25452 - n/a
To achieve the necessary accuracy when calculating the electronic structures of materials, for example, for surface or bulk models, we propose a combined plane... 
combined approach | localized orbital | cluster model | plane wave | periodic boundary condition | SITE | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ONIOM | QM/MM METHODS | ZEOLITE CATALYSTS | Palladium | Orbits | Adsorption | Hydrogen | Analysis | Force and energy
Journal Article
Calcified Tissue International, ISSN 0171-967X, 4/2019, Volume 104, Issue 4, pp. 449 - 460
This study revealed the distinguished changes of preferential orientation of collagen and apatite and Young’s modulus in two different types of osteoporotic... 
Life Sciences | Biochemistry, general | Young’s modulus | Osteoporosis | Collagen/apatite orientation | Orthopedics | Osteocyte | Endocrinology | Vertebral bone | Cell Biology | Phenotypes | Vertebrae | Ovariectomy | Dmp1 protein | Mechanical properties | Osteocytes | Phosphoglycoprotein | Calcium phosphates | Collagen | Apatite | Bones | Bone mineral density | Bone loss | Bone (cortical)
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 03/2016, Volume 7, Issue 5, pp. 736 - 740
To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic... 
OXIDATION | AUGMENTED-WAVE METHOD | ENERGY | NANOALLOY | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HYDROGEN-STORAGE | ELEMENTS | OXYGEN REDUCTION | CLUSTERS | SOLUTION ALLOY NANOPARTICLES
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 03/2016, Volume 662, pp. 404 - 408
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2018, Volume 122, Issue 3, pp. 1437 - 1446
The performance of a solid oxide fuel cell based on BaTiO3 anode improves when H2 and CH4 containing H2S are employed as fuels. In this work, density... 
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2017, Volume 121, Issue 49, pp. 27445 - 27452
We have analyzed the crucial factors that stabilize face-centered cubic (fcc) ruthenium nanoparticles (Ru-NPs) using the density functional theory method. We... 
CORE-SHELL NANOPARTICLES | AUGMENTED-WAVE METHOD | CUBIC FE NANOPARTICLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | SHAPE-CONTROLLED SYNTHESIS | X-RAY-DIFFRACTION | ALLOY NANOPARTICLES | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | SILVER NANOPARTICLES | RHODIUM NANOPARTICLES
Journal Article
PLoS ONE, ISSN 1932-6203, 12/2017, Volume 12, Issue 12, p. e0189893
Journal Article
Chemical Physics, ISSN 0301-0104, 2012, Volume 392, Issue 1, pp. 166 - 169
Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H 5 O 2 + , and its isotopomers ( D... 
Molecular dynamics | Isotope effect | Nuclear quantum effect | MC_MO method | Hydrogen bond | Hydrogen | Methods | Chemical properties
Journal Article
Journal of Applied Polymer Science, ISSN 0021-8995, 02/2020, Volume 137, Issue 7, pp. 48367 - n/a
ABSTRACT Near‐infrared (NIR)‐shielding films based on polysiloxane or polysilsesquioxanes and poly(3,4‐ethylenedioxythiophene)‐poly(4‐styrene sulfonate)... 
POLYMER SCIENCE | PERFORMANCE | POLYPYRROLE NANOPARTICLES | Light transmittance | Sols | Tetraethyl orthosilicate | Shielding | Transmittance | Dispersion | Glass substrates | Thin films | Spin coating | Air temperature | Sol-gel processes | Indium oxides | Flat surfaces | Polysilsesquioxanes
Journal Article
Chemical Physics, ISSN 0301-0104, 09/2014, Volume 441, pp. 101 - 108
[Display omitted] •We calculated the stabilities of F−(H2O)n (n=1–3) clusters by MC_MO-MP2 method.•Our MC_MO-MP2 calculations revealed H/D geometrical isotope... 
Ab initio multi-component molecular orbital calculation | H/D isotope effect | Basis set superposition error | Interaction energy
Journal Article