Results 81 to 90 of about 71,035 (324)

COMPARATIVE STUDY OF THE MOLECULAR DYNAMICS OF ANTHRACENE AND ONE OF ITS DERIVATIVE (1-HYDROXYANTHRACENE) IN GAS PHASE AND ETHANOL: RHF AND DFT STUDY [PDF]

, 2016
A comparative study of the molecular geometries of the organic semi-conductor material Anthracene and one of its derivative (1-hydroxyanthracene) in gas phase and ethanol is studied at the Restricted-HartreeFock (RHF) and Density Functional Theory (DFT ...
Chifu, E., John, S. M., Ndikilar, N., Umar, G.   +3 more
core   +1 more source

Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

, 2011
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation.
Alfè, Allwardt, Ashbrook, B. Guillot, Bachelet, Bader, Becke, Benoit, Car, Charpentier, Clark, Clark, Courtial, de Koker, de Koker, Dirken, Guillot, Hawthorne, Heaton, Hohenberg, Hudon, Hutter, Ispas, Karki, Karki, Kleinman, Knoche, Kohn, Lee, Lee, Lee, Lee, Lee, Lee, Lee, Levien, Liu, Marzari, Mulliken, Mysen, N. Sator, Neuville, R. Vuilleumier, Resta, Rotenberg, Saksaengwijit, Saksaengwijit, Sarnthein, Silvestrelli, Silvestrelli, Silvestrelli, Stebbins, Stebbins, Stixrude, Taniguchi, Troullier, Vanderbilt, Vermillion, Vuilleumier, Wan, Wannier, Wu, Wu   +62 more
core   +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

Ab initio study, investigation of NMR shielding tensors, NBO and vibrational frequency of catechol thioethers

Bulletin of the Chemical Society of Ethiopia, 2010
The electrochemical oxidation of dopamine and 3,4-dihydroxymethamphetamine (HHMA) has been studied in the presence of GSH and cysteine as a nucleophile.
A. Bagheri Gh
doaj  

Complex Oxide‐metal Hybrid Metamaterials with Integrated Magnetic and Plasmonic Non‐noble Metal Nanostructures

Advanced Functional Materials, EarlyView.
A new alloy‐oxide vertically aligned nanocomposite (VAN) thin film with two immiscible non‐noble metal elements of Co and Cu embedded in BaTiO3 (BTO) matrix is designed and fabricated, which presents interesting magnetic, ferroelectric, and optical properties.
Jijie Huang, Bin Zhang, Danny Hermawan, Alfredo Sanjuan, Benson Kunhung Tsai, Jialong Huang, R. Edwin Garcı́a, Haiyan Wang   +7 more
wiley   +1 more source

Engineering Strategies for 2D Layered Tin Halide Perovskite Field‐Effect Transistors

Advanced Functional Materials, EarlyView.
2D halide perovskites are promising candidates for field‐effect transistor (FET) applications due to their high stability and suppressed ion migration in the presence of bulky organic spacers. This review systematically summarizes the optimization engineering strategies of 2D perovskite FETs and future challenges, which provide guidance for developing ...
Shuanglong Wang, Zhitian Ling, Paul W. M. Blom, Tomasz Marszalek, Wojciech Pisula   +4 more
wiley   +1 more source

The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

, 2014
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and ...
Biswajit Santra, Franks F., Landau L. D., Robert A. DiStasio, Roberto Car, Xifan Wu, Zhaofeng Li   +6 more
core   +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

Ultrafast Energy Transfer Induced Lasing From a Coplanar Donor‐Acceptor‐Donor Molecule in a Microspherical Cavity

Advanced Functional Materials, EarlyView.
This study presents a novel donor‐bridge‐acceptor‐bridge‐donor (D‐B‐A‐B‐D) molecular system, which shows near‐unity intramolecular excitation energy transfer (IET) from two identical energy donors to a coplanar acceptor. It enables a four‐level energy system for efficient lasing at the acceptor emission band in a microspherical cavity with a low lasing
Vishal Kumar, Soh Kushida, Takeru Inoue, Keisuke Iwata, Hiroshi Yamagishi, Hayato Tsuji, Yohei Yamamoto   +6 more
wiley   +1 more source

DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

Scientific Reports
Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B disease.
Dereje Fedasa Tegegn, Habtamu Zewude Belachew, Ayodeji Olalekan Salau   +2 more
doaj   +1 more source