Results 21 to 30 of about 53,220 (229)

Effect of molecular and electronic structure on the light harvesting properties of dye sensitizers [PDF]

, 2007
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected exchange-correlation ...
Acebal P., Alstrum-Acevedo J. H., Banuelos Prieto J., Becke A. D., Benkö G., Blöchl P. E., Braun D., Brocks G., Campbell L., Chakraborty S., D. Uner, Daul C., Dreuw A., Duncan W. R., E. Mete, Eisenberg R., Ferrere S., Ford W. E., Gorelsky S. I., Grätzel M., Hara K., Hay P. J., Henkelman G., Hinsch A., Kallioinen J., Kendall R. A., Kober E. M., Kondov I., Kresse G., Kresse G., Kresse G., Lee C., M. Çakmak, Martineau D., Naito K., Nakade S., O'Reagan B., O. Gulseren, Ozcan O., Pasveer W. F., Perdew J. P., Persson P., Rillema D. P., Saes M., Schmidt-Mende L., Stier W., Tachibana Y., Thompson D. W., Wang P., Wang P., Yukruk F., Ş. Ellialtoǧlu   +51 more
core   +3 more sources

Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

Advanced Intelligent Systems, 2022
Artificial neural networks are applied to quantify the properties of organic molecules by introducing a new descriptor, a core‐loss spectrum, which is typically observed experimentally using electron or X‐ray spectroscopy.
Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi   +3 more
doaj   +1 more source

Ab initio calculations of structural and electronic properties of CdTe clusters

, 2006
We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density Functional formalism and projector ...
Anjali Kshirsagar, D. Vogel, E. Spano, J. Li, J. P. Perdew, L. W. Wang, M. L. Cohen, N. W. Ashcroft, O. Gunnarsson, S.-H. Wei, Somesh Kr. Bhattacharya, V. Albe   +11 more
core   +1 more source

The Surface Properties of Calcite: An Adsorption Model with Orbital Control

Adsorption Science & Technology, 2001
The energies of unoccupied and occupied orbitals were used as the correlation parameters between the electronic and adsorptive properties of organic molecules.
Nikolai V. Nikolenko
doaj   +1 more source

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

Momento, 2020
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara, Peter Iza, Ximena P. Zarate, Adriana A. Alvarado   +3 more
doaj   +1 more source

Investigation of Structural, Electronic, and Thermodynamic Properties of The Carvacrol Molecule in Gas Phase and Different Solvents

Al-Iraqia Journal for Scientific Engineering Research
The electronic structure and some thermodynamic properties of Carvacrol molecule were investigated in detail with calculations at MP2/6-311G(d,p) level in environments such as gas, n-octanol, acetone, ethanol, acetonitrile, DMF, water.
Fatma Genç, Fatema Tayfour, Fatma Kandemirli   +2 more
doaj   +1 more source

Single-Molecule Junction Conductance through Diaminoacenes

, 2007
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron transport ...
Breslow, Ronald, Foss Jr., Frank W., Hybertsen, Mark S., Quinn, Jordan R., Venkataraman, Latha   +4 more
core   +1 more source

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

Facile Synthesis of 5-Aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations

Molecules, 2021
Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article.
Gulraiz Ahmad, Nasir Rasool, Adeel Mubarik, Ameer Fawad Zahoor, Muhammad Ali Hashmi, Muhammad Zubair, Muhammad Bilal, Mohamed Hussien, Muhammad Saeed Akhtar, Sajjad Haider   +9 more
doaj   +1 more source

Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields

, 2010
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body ...
Adrian Stan, Dahlen N E, Gianluca Stefanucci, Kadanoff L P, Moldoveanu V, Myöhänen P, Petri Myöhänen, Puig M von Friessen, R van Leeuwen, Robert van Leeuwen   +9 more
core   +1 more source