Results 241 to 250 of about 655,640 (396)

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

DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures [PDF]

, 2002
Yanying Zhao, Ya‐Jun Liu, Zheng Shijun, Huang Ming-Bao, Lingpeng Meng   +4 more
openalex   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source

Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations. [PDF]

Int J Mol Sci
Guan H, Sun H, Zhao X.
europepmc   +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

Enhanced Electromechanical Response in 1D Hybrid Perovskites: Coexistence of Normal and Relaxor Ferroelectric Phases

Advanced Functional Materials, EarlyView.
The dynamic polarization reversal of coexisting normal and relaxor ferroelectrics in 1D TMAPbI₃ (tetramethylammonium, TMA) is deciphered through combined experimental and theoretical approaches. By bridging atomic‐scale motion, macroscopic polarization switching, and depolarization effects, a universal methodology is established to engineer next ...
Chen Xue, Masaru Fujibayashi, Hengming Huang, Chisato Kato, Katsuya Ichihashi, Jun Manabe, Sadafumi Nishihara, Xiao‐Ming Ren, Takayoshi Nakamura   +8 more
wiley   +1 more source

Clinical outcomes of double-flap technique versus gastric tube reconstruction following laparoscopic proximal gastrectomy: a multicenter propensity score-matched cohort study. [PDF]

World J Surg Oncol
Jingtao Z, Shaoqin C, Tao Z, Li Y, Sheng Y, Qingqi H, Hexin L, Yinan C, Huangdao Y, Yifu C, Xuejun Y, Jun Y.   +11 more
europepmc   +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

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Synthesis, physicochemical, XRD/HSA-interactions, heteromeric [CH···Cl/CH···πPh] synthon, DFT, thermal and 1BNA-DNA molecular coupling of cis-Ni(S, N)₂ complex using hydrazine carbodithioate schiff base. [PDF]

BMC Chem
Boshaala A, Al-Maharik N, Qrareya H, Abrahem AF, Muhmoud I, Kaziri I, Alghazeer R, Greesh N, Zarrouk A, Shalalin K, Warad I.   +10 more
europepmc   +1 more source