Results 61 to 70 of about 75,155 (342)

Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation

Energies, 2017
Natural ester has been widely studied as an alternative dielectric liquid to mineral oil in recent years. Unsaturated triacylglycerol molecules are the main components of natural ester; therefore, in this paper, we investigate the molecular structure and
Yachao Wang, Feipeng Wang, Jian Li, Zhengyong Huang, Suning Liang, Jinghan Zhou   +5 more
doaj   +1 more source

Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Chemical Physics Impact, 2022
This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and determine their suitability for the formulation of the drugs for the treatment of sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly ...
Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, Esther U. Udoh, Innocent Benjamin, Azuaga T. Igbalagh, Henry O. Edet, Emmanuel U. Ejiofor, Ugi B. Ushaka   +8 more
doaj   +1 more source

Factors influencing the distribution of charge in polar nanocrystals [PDF]

, 2011
We perform first-principles calculations of wurtzite GaAs nanorods to explore the factors determining charge distributions in polar nanostructures. We show that both the direction and magnitude of the dipole moment $\mathbf{d}$ of a nanorod, and its ...
Avraam, Philip W., Haynes, Peter D., Hine, Nicholas D. M., Tangney, Paul   +3 more
core   +2 more sources

Dipole Moment of H-Bonded Complexes

, 1979
Department of Physics, Rajah Serfoji Government College, Thanjavur-613 005, India Manuscript received 4 October 1978, accepted 12 March 1979 Dipole Moment of H-Bonded ...
openaire   +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

Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study [PDF]

, 2016
A Car–Parrinello molecular dynamics simulation was performed to investigate the local tetrahedral order, molecular dipole fluctuations and their interrelation with hydrogen bonding in liquid water.
Guàrdia Manuel, Elvira, Masia, Marco, Skarmoutsos, Ioannis   +2 more
core   +2 more sources

Composition and Resulting Band Alignment at the TiO2/InP Heterointerface: A Fundamental Study Combining Photoemission Spectroscopy and Theory

Advanced Functional Materials, EarlyView.
The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour, Muhammad Nawaz Qaisrani, Christian Höhn, Johannes Laurenz Wolf, Negin Mogharehabed, Jennifer Velazquez Rojas, Wolfram Jaegermann, Erich Runge, Roel van de Krol, Thomas Hannappel, Christian Dreßler, Agnieszka Paszuk   +11 more
wiley   +1 more source

The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

Medžiagotyra, 2023
This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method.
Hong JU, Di ZHU, Shufa LIU, Hanzhi LI
doaj   +1 more source

Fe clusters (Fe$_n$, n=1-6) chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment and magnetic anisotropy [PDF]

, 2014
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional calculations combined ...
Bhandary, Sumanta, Cossu, Fabrizio, Eriksson, Olle, Haldar, Soumyajyoti, Kanhere, Dilip G., Pujari, Bhalchandra S., Sanyal, Biplab   +6 more
core   +2 more sources

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source