Results 31 to 40 of about 53,220 (229)

High Luminescence in Small Si/SiO2 Nanocrystals: A Theoretical Study [PDF]

, 2010
In recent years many experiments have demonstrated the possibility to achieve efficient photoluminescence from Si/SiO2 nanocrystals. While it is widely known that only a minor portions of the nanocrystals in the samples contribute to the observed ...
Guerra, Roberto, Ossicini, Stefano
core   +3 more sources

Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands

Bulletin of the Chemical Society of Ethiopia, 2014
In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj   +1 more source

Electro-physical properties of GaAs nanoscopic clusters

Chemical Physics Impact, 2022
The electric current through the Cu-GaAs-Cu nanoclusters and their quasi-bandgap widths (HOMO-LUMO differences) are calculated. The ab initio electron propagator theory (Green-Keldysh functions formalism) is implemented for the calculations (that has ...
Aleksey A. Kletsov, Alexander I. Mikhailov, Evgeny G. Glukhovskoy, Anton V. Kalmykov   +3 more
doaj   +1 more source

Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions

, 2013
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through molecular charge-transfer using Tetracyanoquinodimethane (TCNQ) and ...
Bandyopadhyay, Arkamita, Pati, Swapan K, Yamijala, Sharma SRKC   +2 more
core   +1 more source

Density functional study of Au$_n$ (n=2-20) clusters: lowest-energy structures and electronic properties [PDF]

, 2001
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to n=6.
A.P. Alivisatos, B. Delley, B. Palpant, B. Wang, C. Jackschath, C. Massobrio, C.A. Mirkin, C.L. Cleveland, D.M. Deaven, D.M. Wood, F. Cleri, G. Bravo-Pérez, Guanghou Wang, H. Grönbech, H. Handschuh, H. Häkkinen, I.L. Garzon, I.L. Garzón, J.J. Zhao, J.J. Zhao, J.J. Zhao, J.L. BelBruno, J.L. Wang, J.L. Wang, J.M. Soler, J.M. Soler, J.P. Perdew, J.P. Perdew, J.P.K. Doye, Jijun Zhao, Jinlan Wang, K. Koga, K. Michaelian, K.G. Balasubramanian, K.J. Taylor, K.J. Taylor, N.T. Wilson, N.T. Wilson, O.D. Häberlen, R.L. Whetten, R.N. Barnett, R.P. Andres, S.H. Yang, T. Li, T.G. Schaaff, U. Röthlisberger, V. Bonaci-Kouteck, V. Bonaci-Kouteck, V.A. Spasov, W.A. de Heer, Y.H. Luo   +50 more
core   +2 more sources

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj   +1 more source

A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons [PDF]

Журнал нано- та електронної фізики, 2016
We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as
I.K. Petrushenko
doaj   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study

, 2004
We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA and 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of the eumelanins.
B.J. Powell, Bochenek, Bolvar-Marinez, Briley, Clancy, Crippa, Galvão, Galvão, Galvão, Hill, Ilichev, Ito, Jackson, Jastrzebska, Jones, McGinness, Meredith, Meredith, Pederson, Pederson, Perdew, Porezag, Powell, Prota, Pullman, Quong, Stark, van Holde, Wolbarsht, Zajac   +29 more
core   +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