Results 181 to 190 of about 527,698 (329)

Accurate and Scalable Quantum Hydrodynamic Simulations of Plasmonic Nanostructures Within OFDFT. [PDF]

Nanomaterials (Basel)
Hu Q, Liu R, Shan X, Wang X, Yang H, Zhao H, Huang Y.   +6 more
europepmc   +1 more source

Pentagonal 2D Altermagnets: Material Screening and Altermagnetic Tunneling Junction Device Application

Advanced Functional Materials, EarlyView.
From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang, Xingyue Yang, Zongmeng Yang, Jing Lu, Pin Ho, Wenhong Wang, Yee Sin Ang, Zhenxiang Cheng, Shibo Fang   +8 more
wiley   +1 more source

DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure [PDF]

, 2002
María M. Branda, Norberto J. Castellani, S.H. Tarulli, O.V. Quinzani, Enrique J. Baran, Rubén H. Contreras   +5 more
openalex   +1 more source

Rationally Designed Carbon Nanomaterials for Electrically Driven Solid‐State Hydrogen Storage

Advanced Functional Materials, EarlyView.
A bottom‐up design principle integrating atomic‐level and nanoscale structural engineering is developed to guide the rational design of electrically tunable, solid‐state hydrogen storage materials that enable non‐dissociative chemisorption under applied electric fields.
Yong Gao, Panyu Gao, Chao Li, Qiuyan Yue, Qing Liang, Sifan Qiao, Wei Zhang, Weitao Zheng, Lipeng Zhang, Zhenglong Li, Wen‐Gang Cui, Xiaowei Wang, Yiyang Wan, Mingchang Zhang, Xinqiang Wang, Yanxia Liu, Fulai Qi, Chenchen Li, Jian Miao, Jing Zhang, Xiao Han, Pan Wang, Chang Guo, Qiao Chen, Ziyuan Xu, Mingxia Gao, Wenping Sun, Yaxiong Yang, Jian Chen, Zhenhai Xia, Hongge Pan   +30 more
wiley   +1 more source

Near-field Acoustical Holography without the Errors and Limitations Caused by the Use of Spatial DFT

, 2001
Rolf Steiner, Jørgen Hald
openalex   +1 more source

How reliable could economic Hartree–Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N- and C-protected aspartic acid [PDF]

, 2002
Joseph C.P Koo, Janice S.W. Lam, Salvatore J. Salpietro, Gregory A. Chass, Ricardo D. Enriz, Ladislaus L. Torday, András Varró, Julius Gy. Papp   +7 more
openalex   +1 more source

Prospects of Electric Field Control in Perpendicular Magnetic Tunnel Junctions and Emerging 2D Spintronics for Ultralow Energy Memory and Logic Devices

Advanced Functional Materials, EarlyView.
Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp, Brahmdutta Dixit, Yifei Yang, Deyuan Lyu, Thomas Peterson, Qi Jia, Yu‐Chia Chen, Jian‐Ping Wang   +7 more
wiley   +1 more source

Comparison of DFT with <i>Ab initio</i> Method on the Study of Intermolecular Interaction of (CH₃ONO₂)₂ [PDF]

, 2002
Jin‐Zhi Tan, Xiao Heming, Gong Xue-dong, Jinshan Li   +3 more
openalex   +1 more source

Investigation of the Effects of Strain and Electric Field on the Spin‐State Energetics of Co‐Doped BaTiO3 and PbTiO3

Advanced Functional Materials, EarlyView.
Ab initio calculations using the r2SCAN functional show that biaxial strain does not alter the high spin preference of cobalt‐doped BaTiO3 and PbTiO3; a small compressive uniaxial strain however results in an equally favorable low spin state for BaTiO3 and thus bistable magnetism.
Oliver J. Conquest, Steefan Contractor, Leigh Weston, Catherine Stampfl   +3 more
wiley   +1 more source

Electrode selection framework for oxygen evolution reaction catalysts involving density functional theory and finite element method. [PDF]

RSC Adv
Ganguly P, Manoj A, Dhanushkodi SR, Rao H, Gurusamy G, Kundu S.   +5 more
europepmc   +1 more source