Results 41 to 50 of about 664,776 (274)

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models [PDF]

, 2011
New parameters for the electronegativity equalization model (EEM) and the split-charge equilibration (SQE) model are calibrated for silicate materials, based on an extensive training set of representative isolated systems. In total, four calibrations are
Smirnov, Konstantin S, Sukhomlinov, Sergey V, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +4 more
core   +3 more sources

Facet‐Engineered S‐Scheme Heterostructure With Enhanced Active Sites for Efficient Photocatalytic Degradation of Organic Contaminants

Advanced Functional Materials, EarlyView.
The facet‐engineered ZnO/Zn3In2S6 heterostructure, dominated by {001} plane coupling, exposes abundant unsaturated Zn sites with elongated Zn─O bonds, directing photoexcited charge carriers along an S‐scheme pathway and suppressing recombination. Enhanced interfacial Zn adsorption toward bisphenol A and methylene blue further synergistically promotes ...
Yang Yang, Zisheng Du, Hongyuan Yang, Debabrata Bagchi, Ruotao Yang, Prashanth W. Menezes, Sugang Meng   +6 more
wiley   +1 more source

Esp Research Trends in Asian Context [PDF]

, 2015
Due to the influence of global and regional economic changes, English for Specific Purposes (ESP) plays a more vital role in English language studies worldwide, including in Asian context.
Jantaravipark, A. (Arpawan), Sa-ngiamwibool, A. (Amporn)   +1 more
core  

Typing tumors using pathways selected by somatic evolution. [PDF]

, 2018
Many recent efforts to analyze cancer genomes involve aggregation of mutations within reference maps of molecular pathways and protein networks. Here, we find these pathway studies are impeded by molecular interactions that are functionally irrelevant to
Huang, Justin, Ideker, Trey, Ma, Jianzhu, Peng, Jian, Shen, John Paul, Wang, Sheng, Zhang, Wei   +6 more
core   +3 more sources

Localized High‐Concentration Electrolyte with Water‐Miscible Diluent Enables Stable Zinc Deposition and Long‐Life Aqueous Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
A diisopropyl ether (DIPE)‐based, localized, high‐concentration electrolyte is developed to stabilize both electrodes in aqueous zinc batteries. By reducing water activity and promoting anion‐rich zinc‐ion solvation, it builds robust interphases at both the cathode and anode, ensuring uniform deposition, suppressed corrosion, and highly reversible ...
Yuxuan Wu, Ziwei Zhao, Yue Fei, Hao Zhang, Ge Li   +4 more
wiley   +1 more source

Spin polarization of the L-gap surface states on Au(111)

, 2003
The electron spin polarization (ESP) of the L-gap surface states on Au(111) is investigated theoretically by means of first-principles electronic-structure and photoemission calculations.
A. Ernst, A. Ernst, A. Fanelsa, A. Rampe, B. Das, B. Schmiedeskamp, D. Fujita, E. Rotenberg, E. Rotenberg, E. Tamura, E. Tamura, E. Tamura, E.I. Rashba, F. Forster, F. Reinert, F. Reinert, G. Engels, G. Nicolay, G. Nicolay, H. Ebert, J. Braun, J. Henk, J. Henk, J. Henk, J. Henk, J. Luo, J. Luo, J. Schliemann, J.P. Perdew, L. Petersen, M. Hochstrasser, N. Irmer, N. Irmer, P. Bruno, R. Courths, S. LaShell, T. Schäpers, T.P. Pareek, W. Chen, W. Kuch, Y.A. Bychkov   +40 more
core   +1 more source

Dual‐Ligand Metal‐Organic Frameworks via In Situ Amidoxime Engineering for Selective Ion Separation

Advanced Functional Materials, EarlyView.
Inspired by microbial ion‐trapping mechanisms, a mild and universal strategy is developed to construct highly porous amidoxime‐functionalized MOFs. DFT calculations and molecular force measurements reveal that the dual‐ligand amidoxime configuration significantly strengthens Ga(III) affinity.
Zhifang Lv, Guixia Fan, Yun Bai, Guosheng Li, Peng Li, Wenjihao Hu, Yijun Cao, Wenshuai Yang, Daoguang Teng, Hongbo Zeng   +9 more
wiley   +1 more source

Factores de riesgo asociados a las lesiones premalignas en pacientes del consultorio 26. Roberto Reyes. Bayamo. 2016

Multimed, 2017
RESUMEN Se realizó una investigación observacional del tipo analítica de caso y control para determinar qué factores de riesgo influyen en la aparición de lesiones premalignas en pacientes de 15-59 años en el consultorio 26 de Roberto Reyes, Bayamo ...
Ibrahim Andrés Rogert Alcolea, Alfredo Milanés Chalet, Hortensia Cristina Labrada Fernández, Liset Carrazana López, Beatriz Castillo Aguilar   +4 more
doaj  

Novelty Detection in Social Media by Fusing Text and Image Into a Single Structure

IEEE Access, 2019
This work aims to propose an approach for detecting novelties, taking into account the temporal flow of data streams in social media. To this end, we present a completely new architecture for novelty detection.
Marta Amorim, Frederico D. Bortoloti, Patrick M. Ciarelli, Evandro O. T. Salles, Daniel C. Cavalieri   +4 more
doaj   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source