Results 21 to 30 of about 49,207 (274)

Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]

شیمی کاربردی روز, 2016
In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر, زهره رحیمی اهر   +1 more
doaj   +1 more source

DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]

Journal of the Serbian Chemical Society, 2020
In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh, Shiroudi Abolfazl, Pourshamsian Khalil, Oliaey Ahmad Reza, Hatamjafari Farhad   +4 more
doaj   +1 more source

Study of Tl-based perovskite materials TlZX3 (Z = Ge, Sn, Be, Sr; X = Cl, Br, I) for application in scintillators: DFT and TD-DFT approach

Chemical Physics Impact, 2023
Scintillators are designed significantly for utilization in a broad range of technology fields, notably nuclear physics, healthcare testing, and materials analysis.
Pooja Sharma, Prabhat Ranjan, Tanmoy Chakraborty   +2 more
doaj   +1 more source

Non-Empirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases [PDF]

, 2012
Using a non-empirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO-LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil).
Foster, Michael E., Wong, Bryan M.
core   +2 more sources

A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles

Frontiers in Marine Science, 2014
Here, we present a novel model to predict the toxicity and bioavailability of polychlorinated biphenyls (PCBs) as model compounds based on a first principles approach targeting basic electronic characteristics. The predictive model is based on an initio
Jay eForrest, Paul eBazylewski, Robert eBauer, Seongjin eHong, Chang Yong eKim, John P Giesy, Jong Seong eKhim, Gap Soo eChang   +7 more
doaj   +1 more source

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

Applied Sciences, 2022
The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study,
Suleiman Nafiu, Vitus Atanga Apalangya, Abu Yaya, Edward Benjamin Sabi   +3 more
doaj   +1 more source

Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study [PDF]

, 2005
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids).
A. J. Williamson, G. Galli, N. D. Drummond, R. J. Needs, R. J. Needs, W. Wilson   +5 more
core   +2 more sources

Data related to conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation

Data in Brief, 2019
In this data article, M06-2X/6-31G(d) level optimized geometries of complexes of tyrosine conformers binding with graphene sheets are shown in top and side views with selected non-bonding distances.
Dalia Daggag, Jovian Lazare, Tandabany Dinadayalane   +2 more
doaj   +1 more source

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

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Journal of the Turkish Chemical Society, Section A: Chemistry, 2018
In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi, Tayeb Abram, Lahcen Bejjit, Mohammed Bouachrine   +3 more
doaj   +1 more source