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Introduce of Zn x Hg (1− x ) Te as a room temperature photo-detector: ab initio calculations of the electronic structure and charge carrier transport

Materials research express, 2018-01, Vol.5 (1), p.15910

2018

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Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

Journal of computational electronics, 2020-12, Vol.19 (4), p.1365-1372

2020

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Dynamic fragmentation with static fragments (DF/SF) algorithm designed for ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides

Chem-Bio Informatics Journal, 2013/08/09, Vol.13, pp.45-57

2013

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Ab initio calculation of stressed cesium iodide lattices and resulting surface plasmon resonance peak shifts

International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, 2018-06, Vol.32 (16), p.1850205

2018

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First principles modeling of boron-doped carbon nanotube sensors

Physica. B, Condensed matter, 2012-03, Vol.407 (6), p.966-970

Talla, Jamal A.

2012

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FMOプログラムABINIT-MPのOakforest-PACS上での多層並列化と性能評価

Journal of Computer Chemistry, Japan, 2018, Vol.17(3), pp.147-149

2018

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Experimental and theoretical investigations of structural and thermoelectric properties of gallium doped ZnO thin films

Journal of Advanced Science, 2016, Vol.28, pp.11007

2016

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ガリウム添加ZnO薄膜の構造・熱電特性の実験および理論的特性評価

Journal of Advanced Science, 2016, Vol.28, pp.11007

2016

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Interaction of NO2 and SO2 with ZnO [10 1 ¯ 0] surface using density functional theory

AIP Conference Proceedings, 2016, Vol.1731 (1)

2016

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Current Status of ABINIT-MP Open Series

Journal of Computer Chemistry, Japan, 2019, Vol.18(3), pp.129-131

2019

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First-Principles Study of the Electronic Structure and Thermoelectric Properties of Al-Doped ZnO

Journal of electronic materials, 2014-06, Vol.43 (6), p.1689-1696

2014

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Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

Physics of the earth and planetary interiors, 2009-05, Vol.174 (1-4), p.113-121

2009

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First-principles study of electronic and optical properties of cubic AgTaO3 structure in paraelectric phase at different pressures

Ferroelectrics, 2016-11, Vol.504 (1), p.130-138

2016

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ABINIT-MP Openシリーズの最新の開発状況について

Journal of Computer Chemistry, Japan, 2019, Vol.18(3), pp.129-131

2019

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Deeper Level Parallelization and Performance Evaluation ofFMO Program ABINIT-MP on Oakforest-PACS

Journal of Computer Chemistry, Japan, 2018, Vol.17(3), pp.147-149

2018

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Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning

Journal of Computer Chemistry, Japan, 2017, Vol.16(5), pp.119-122

2017

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First principle study of band structure of SrMO3 perovskites

AIP Conference Proceedings, 2016, Vol.1728 (1)

2016

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Ab initio calculations of electronic structures of LiYF 4 crystals containing F-type color centers

Optical materials, 2009, Vol.32 (1), p.194-197

2009

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FMOプログラムABINIT-MPの開発状況と機械学習との連携

Journal of Computer Chemistry, Japan, 2017, Vol.16(5), pp.119-122

2017

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Ab initio FMO-MD Method Reimplemented and Applied to Pure Water

AIP conference proceedings, 2007, Vol.963, p.1261-1264

2007

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Origin of the 330 nm absorption band and effect of doping Yb in LiYF 4 crystals

Journal of luminescence, 2010-08, Vol.130 (8), p.1338-1342

2010

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Improved Calculation of the Electronic and Optical Properties of Tetragonal Barium Titanate

Journal of electronic materials, 2014-05, Vol.43 (5), p.1443-1449

2014

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Ab initio study electronic structures of LiYF 4 crystal containing interstitial oxygen atoms

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2009, Vol.267 (1), p.74-78

2009

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ポリペプチドのab initio FMO-MDシミュレーションのためのDynamic fragmentation with static fragments (DF/SF)アルゴリズム

Chem-Bio Informatics Journal, 2013/08/09, Vol.13, pp.45-57

2013

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Ab initio lattice relaxation and electronic structures of LiYF 4 crystals containing V F color center

Physica. B, Condensed matter, 2009, Vol.404 (8), p.1053-1057

2009

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Introduce of Zn x Hg (1− x ) Te as a room temperature photo-detector: ab initio calculations of the electronic structure and charge carrier transport

Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

Dynamic fragmentation with static fragments (DF/SF) algorithm designed for ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides

Ab initio calculation of stressed cesium iodide lattices and resulting surface plasmon resonance peak shifts

First principles modeling of boron-doped carbon nanotube sensors

FMOプログラムABINIT-MPのOakforest-PACS上での多層並列化と性能評価

Experimental and theoretical investigations of structural and thermoelectric properties of gallium doped ZnO thin films

ガリウム添加ZnO薄膜の構造・熱電特性の実験および理論的特性評価

Interaction of NO2 and SO2 with ZnO [10 1 ¯ 0] surface using density functional theory

Current Status of ABINIT-MP Open Series

First-Principles Study of the Electronic Structure and Thermoelectric Properties of Al-Doped ZnO

Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

First-principles study of electronic and optical properties of cubic AgTaO3 structure in paraelectric phase at different pressures

ABINIT-MP Openシリーズの最新の開発状況について

Deeper Level Parallelization and Performance Evaluation ofFMO Program ABINIT-MP on Oakforest-PACS

Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning

First principle study of band structure of SrMO3 perovskites

Ab initio calculations of electronic structures of LiYF 4 crystals containing F-type color centers

FMOプログラムABINIT-MPの開発状況と機械学習との連携

Ab initio FMO-MD Method Reimplemented and Applied to Pure Water

Origin of the 330 nm absorption band and effect of doping Yb in LiYF 4 crystals

Improved Calculation of the Electronic and Optical Properties of Tetragonal Barium Titanate

Ab initio study electronic structures of LiYF 4 crystal containing interstitial oxygen atoms

ポリペプチドのab initio FMO-MDシミュレーションのためのDynamic fragmentation with static fragments (DF/SF)アルゴリズム

Ab initio lattice relaxation and electronic structures of LiYF 4 crystals containing V F color center

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