Zobrazeno 1 - 10
of 584
pro vyhledávání: '"MIYAZAKI, Tsuyoshi"'
Autor:
Oshima, Yugo, Ishii, Yasuyuki, Pratt, Francis L., Watanabe, Isao, Seo, Hitoshi, Tsumuraya, Takao, Miyazaki, Tsuyoshi, Kato, Reizo
Publikováno v:
Phys. Rev. Lett. 133, 236702 (2024)
The molecular triangular lattice system, beta'-EtMe3Sb[Pd(dmit)2]2, is considered as a candidate material for the quantum spin liquid (QSL) state, although ongoing debates arise from recent controversial results. Here, the results of electron spin re
Externí odkaz:
http://arxiv.org/abs/2410.20076
Publikováno v:
J. Phys. Soc. Jpn 93(2024)123704
Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron correlation are studied using first-principles density functional theory calculations. We investigate two systems, a q
Externí odkaz:
http://arxiv.org/abs/2407.03455
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-site suppor
Externí odkaz:
http://arxiv.org/abs/2204.12894
Publikováno v:
In Journal of Energy Storage 30 May 2024 88
Autor:
Tamura, Ryo, Matsuda, Momo, Lin, Jianbo, Futamura, Yasunori, Sakurai, Tetsuya, Miyazaki, Tsuyoshi
Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art atomistic simula
Externí odkaz:
http://arxiv.org/abs/2107.14311
Autor:
Ramakrishnan, Shanmugam, Vijayapradeep, Subramanian, Selvaraj, Selva Chandrasekaran, Huang, Jian, Karthikeyan, S.C., Gutru, Rambabu, Logeshwaran, Natarajan, Miyazaki, Tsuyoshi, Mamlouk, Mohamed, Yoo, Dong Jin
Publikováno v:
In Carbon 20 February 2024 220
Publikováno v:
In Journal of Non-Crystalline Solids 1 February 2024 625
Autor:
Hirakawa, Teruo, Bowler, David R., Miyazaki, Tsuyoshi, Morikawa, Yoshitada, Truflandier, Lionel A.
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were computed using state of the art thermodynamic integration, for which t
Externí odkaz:
http://arxiv.org/abs/2003.01418