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Showing results 1 to 29 of 29

Issue DateTitleAuthor(s)
2019-08-12A superhard orthorhombic carbon with all six-membered-ring in sp(3) bonding networksBu, Kun; Wang, Jian-Tao; Li, Zhen-Zhen; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2019-02Accelerated Data-Driven Accurate Positioning of the Band Edges of MXenesMishra, Avanish; Satsangi, Swanti; Rajan, Arunkumar Chitteth; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Singh, Abhishek K.
2014-10An ideal polymeric C-60 coating on a Si electrode for durable Li-ion batteriesJoe, Minwoong; Han, Young-Kyu; Lee, Kwang-Ryeol; Mizuseki, Hiroshi; Kim, Seungchul
2021-07-21Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)(x)Ga1-xN: A first-principles studyMizuseki, Hiroshi; Gueriba, Jessiel Siaron; Empizo, Melvin John F.; Sarukura, Nobuhiko; Kawazoe, Yoshiyuki; Ohkawa, Kazuhiro
2017-08-31Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative StudyMishra, Avanish; Srivastava, Pooja; Carreras, Abel; Tanaka, Isao; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Singh, Abhishek K.
2020-11-10Body centered cubic carbon BC14: An all-sp(3) bonded full-fledged pentadiamondWang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi
2020-03C-568: A new two-dimensional sp(2)-sp(3) hybridized allotrope of carbonRam, Babu; Mizuseki, Hiroshi
2016-12Chromate adsorption mechanism on nanodiamond-derived onion-like carbonKo, Young-Jin; Choi, Keunsu; Lee, Soonjae; Cho, Jung-Min; Choi, Heon-Jin; Hong, Seok Won; Choi, Jae-Woo; Mizuseki, Hiroshi; Lee, Wook-Seong
2020-10-28Cmme-SnS: a two-dimensional tin sulfide nanosheetRam, Babu; Mizuseki, Hiroshi
2018-09-17Computational discovery of a new rhombohedral diamond phaseLi, Zhen-Zhen; Wang, Jian-Tao; Mizuseki, Hiroshi; Chen, Changfeng
2015-11Computational Study on the Interactions of Mustard Gas with Cucurbituril MacrocyclesVenkataramanan, Natarajan Sathiyamoorthy; Suvitha, Ambigapathy; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2016-01Effect of nitrogen doping on titanium carbonitride-derived adsorbents used for arsenic removalHan, Jisun; Lee, Soonjae; Choi, Keunsu; Kim, Jinhong; Ha, Daegwon; Lee, Chang-Gu; An, Byungryul; Lee, Sang-Hyup; Mizuseki, Hiroshi; Choi, Jae-Woo; Kang, Shinhoo
2023-06Formation energy crossings in Ga2O3-Al2O3 quasibinary system: ordered structures and phase transitions in (Al (x) Ga1-x )(2)O-3Gueriba, Jessiel Siaron; Mizuseki, Hiroshi; Empizo, Melvin John F.; Yamanoi, Kohei; Sarukura, Nobuhiko; Tamiya, Eiichi; Kawazoe, Yoshiyuki; Akaiwa, Kazuaki; Takahashi, Isao; Yoshikawa, Akira
2022-12High-Throughput Computational Screening of Two-Dimensional SemiconductorsWang, Vei; Tang, Gang; Liu, Ya-Chao; Wang, Ren-Tao; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki; Nara, Jun; Geng, Wen Tong
2016-04-28Isolation of pristine MXene from Nb4AlC3 MAX phase: a first-principles studyMishra, Avanish; Srivastava, Pooja; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Singh, Abhishek K.
2018-06-26Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXeneRajan, Arunkumar Chitteth; Mishra, Avanish; Satsangi, Swanti; Vaish, Rishabh; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Singh, Abhishek K.
2016-09-14Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti3C2 MXeneSrivastava, Pooja; Mishra, Avanish; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Singh, Abhishek K.
2024-04Metastable atomic-ordered configurations for Al1/2Ga1/2N predicted by Monte-Carlo method based on first-principles calculationsGueriba, Jessiel Siaron; Mizuseki, Hiroshi; Cadatal-Raduban, Marilou; Sarukura, Nobuhiko; Kawazoe, Yoshiyuki; Nagasawa, Yosuke; Hirano, Akira; Amano, Hiroshi
2018-03-28New carbon allotropes in sp + sp(3) bonding networks consisting of C-8 cubesWang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2018-05New carbon allotropes in sp + sp(3) bonding networks consisting of C-8 cubes (vol 20, pg 7962, 2018)Wang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2018-02Onion-like carbon as dopant/modification-free electrocatalyst for [VO](2+)/[VO2](+) redox reaction: Performance-control mechanismKo, Young-Jin; Choi, Keunsu; Kim, Jun-Yong; Kim, Inho; Jeong, Doo Seok; Choi, Heon-Jin; Mizuseki, Hiroshi; Lee, Wook-Seong
2024-04Ordered phases in ternary wurtzite group-III nitrides: A first-principles studyMizuseki, Hiroshi; Gueriba, Jessiel Siaron; Cadatal-Raduban, Marilou; Sarukura, Nobuhiko; Tamiya, Eiichi; Kawazoe, Yoshiyuki
2018-07Orthorhombic carbon oC24: A novel topological nodal line semimetalLi, Zhen-Zhen; Chen, Jia; Nie, Simin; Xu, Lifang; Mizuseki, Hiroshi; Weng, Hongming; Wang, Jian-Tao
2019-11Reactive molecular dynamics simulation of the amorphous carbon growth: Effect of the carbon triple bondsLi, Xiaowei; Mizuseki, Hiroshi; Pai, Sung Jin; Lee, Kwang-Ryeol
2018-11Strong chromate-adsorbent based on pyrrolic nitrogen structure: An experimental and theoretical study on the adsorption mechanismKo, Young-Jin; Choi, Keunsu; Lee, Soonjae; Jung, Kyung-Won; Hong, Seokwon; Mizuseki, Hiroshi; Choi, Jae-Woo; Lee, Wook-Seong
2018-10Tetrahexcarbon: A two-dimensional allotrope of carbonRam, Babu; Mizuseki, Hiroshi
2015-08The Schottky barrier modulation at PtSi/Si interface by strain and structural deformationSrivastava, Pooja; Shin, Mincheol; Lee, Kwang-Ryeol; Mizuseki, Hiroshi; Kim, Seungchul
2016-04-18Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp plus sp(2) Hybrid NetworksWang, Jian-Tao; Chen, Changfeng; Li, Han-Dong; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2015-03-26Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and AdatomsSrivastava, Pooja; Hembram, K. P. S. S.; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Han, Sang Soo; Kim, Seungchul
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