Results 1 to 10 of about 24,268 (256)

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

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications [PDF]

, 2013
To devise a reliable strategy for achieving specific HOMO and LUMO energy level modulation via alternating donor‐acceptor monomer units, we investigate a series of conjugated polymers (CPs) in which the electron withdrawing power of the acceptor group is
Yutaka Ie, Elizabeth W. Coir, Bong‐Gi Kim, Chen, Chelsea, Hashemi, Hossein, Aso, Yoshio, Kim, Bong‐gi, Kieffer, John, Hossein Hashemi, Xiao Ma, Chelsea Chen, Green, Peter F., Yoshio Aso, Jinsang Kim, Kim, Jinsang, Coir, Elizabeth W., Peter F. Green, John Kieffer, Ie, Yutaka, Ma, Xiao   +19 more
core   +1 more source

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

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

Computational study of some potential inhibitors of COVID‐19: A DFT analysis

Quantitative Biology, 2022
Background There is an urgent demand of drug or therapy to control the COVID‐19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million.
Prabhat Ranjan, Kumar Gaurav, Tanmoy Chakraborty   +2 more
doaj   +1 more source

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

eXPRESS Polymer Letters, 2009
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj   +1 more source

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

Polyenes with maximum HOMO-LUMO gap

, 2001
On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO-LUMO gap is a 'comb' in which each vertex of a backbone carries a single
Fowler P. W., Caporossi G., Hansen P., Soncini A.   +3 more
core   +1 more source

Strategic Development of Dielectric Strength Prediction Protocol for Perfluorocarbon and Nonperfluorocarbon Compounds

Applied Sciences, 2023
Predicting the dielectric strengths of organic compounds is critical for identifying potential insulating gases. However, experimental evaluation techniques are time-consuming, and current computational protocols are limited in scope.
Min Kyu Choi, Ki Chul Kim
doaj   +1 more source