Results 91 to 100 of about 764,877 (372)

Fatal injuries to car occupants: analysis of health and population data [PDF]

, 2007
Although this report was commissioned by the Department for Transport (DfT), the findings and recommendations are those of the authors and do not necessarily represent the views of the DfT. While the DfT has made every effort to ensure the information in
Christie, N, Lyons, R, Macey, S, Thoreau, R, Ward, H   +4 more
core  

Identification and in silico screening of natural phloroglucinols as potential PI3Kα inhibitors: A computational approach for drug discovery

Open Chemistry
Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 Dryopteris species plant-derived chemicals, mostly phloroglucinols, for breast cancer ...
Siddique Farhan, Daoui Ossama, Ayoub Monisa, Elkhattabi Souad, Chtita Samir, Afzal Samina, Mohyuddin Abrar, Kaukab Iram, Ejaz Syeda Abida, Salamatullah Ahmad Mohammad, Ibenmoussa Samir, Wondmie Gezahign Fentahun, Bourhia Mohammed   +12 more
doaj   +1 more source

The study of optical and colossal dielectric properties of (Cu, Ga)-doped ZnO nanoparticles

Engineering and Applied Science Research, 2021
In this work, we have studied optical and dielectric properties of (Ga, Cu)-doped ZnO nanoparticles in both theoretical and experimental aspects. In an experimental approach, we have synthesized ZnO, Ga-doped ZnO, Cu-doped ZnO, and (Ga, Cu)-codoped ZnO ...
Theeranuch Nachaithong, Pornsawan Sikam, Pairot Moontragoon, Prasit Thongbai, Thanayut Kaewmaraya, Zoran Ikonic   +5 more
doaj  

Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]

مجلة جامعة الانبار للعلوم الصرفة
Density functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
doaj   +1 more source

DFT study of water on graphene: Synergistic effect of multilayer p-doping [PDF]

, 2023
David Nezval, Miroslav Bartošík, Jindřich Mach, Vojtěch Švarc, Martin Konečný, Jakub Piastek, Ondřej Špaček, Tomáš Šikola   +7 more
openalex   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

Methodological Survey of Simplified TD-DFT Methods for Fast and Accurate Interpretation of UV–Vis–NIR Spectra of Phthalocyanines

ACS Omega, 2019
A methodological survey of density functional theory (DFT) methods for the prediction of UV–visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported.
A. Martynov, J. Mack, A. May, T. Nyokong, Yulia G. Gorbunova, A. Tsivadze   +5 more
semanticscholar   +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

A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate

, 2013
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
core   +2 more sources

Applications of DFT + DMFT in Materials Science [PDF]

Annual review of materials research (Print), 2018
First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties
A. Paul, T. Birol
semanticscholar   +1 more source