Results 301 to 310 of about 66,179 (347)

A comprehensive study on molecular geometry, optical, HOMO-LUMO, and nonlinear properties of 1,3-diphenyl-2-propen-1-ones chalcone and its derivatives for optoelectronic applications: A computational approach

Optik (Stuttgart), 2020
Herein we are investigating the key functions of 1,3-diphenyl-2-propen-1-ones chalcone and designed its several derivatives by replacing the functional groups.
S. Omar, M. Shkir, M. Ajmal Khan, Z. Ahmad, S. AlFaify   +4 more
semanticscholar   +1 more source

Synthesis, characterization and spectroscopic investigation of N-(2-acetylbenzofuran-3-yl)acrylamide monomer: Molecular structure, HOMO–LUMO study, TD-DFT and MEP analysis

Journal of Molecular Structure, 2019
In this study, a novel acrylamide monomer was synthesized and characterized by UV-Vis, FT-IR and 1H NMR measurements. The acrylamide monomer namely, N-(2-acetyl-benzofuran-3-yl)acrylamide (NABA), was prepared in two steps.
E. Barım, F. Akman
semanticscholar   +1 more source

HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods

, 2020
A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P).
A. H. Radhi, E. Du, Fatma A Khazaal, Zaid M. Abbas, Oday H. Aljelawi, Salam D. Hamadan, H. A. Almashhadani, Mustafa M. Kadhim   +7 more
semanticscholar   +1 more source

Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today: Proceedings, 2019
Quantum chemical calculations of (E)-3-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one[HMHP-I] were carried out with DFT calculation using B3LYP/6-311++G(d,p) basis set by Gaussian 09W.
M. K. Priya, B. Revathi, V. Renuka, S. Sathya, P. S. Asirvatham   +4 more
semanticscholar   +1 more source

Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO – LUMO analysis, MEP and molecular docking

Journal of Molecular Structure, 2019
A combined experimental and theoretical investigation has been reported on N-(glycine)-para styrene sulfonamide (abbreviated as GSS). The GSS and its complex were synthesized for first time in two steps.
Parvaneh Shafieyoon, E. Mehdipour, Y. Mary   +2 more
semanticscholar   +1 more source

Tunable Low-LUMO Boron-Doped Polycyclic Aromatic Hydrocarbons by General One-Pot C-H Borylations.

Journal of the American Chemical Society, 2019
Boron-doping has long been recognized as a promising LUMO energy-lowering modification of graphene and related polycyclic aromatic hydrocarbons (PAHs).
Jeffrey M. Farrell, Carina Mützel, D. Bialas, M. Rudolf, K. Menekse, Ana‐Maria Krause, M. Stolte, F. Würthner   +7 more
semanticscholar   +1 more source

LUMOS - airborne traffic monitoring system

Proceedings of the 2003 IEEE International Conference on Intelligent Transportation Systems, 2004
In this project a system for real-time airborne areal traffic monitoring has been designed, implemented and demonstrated in Berlin. The system encompasses the following steps: image and attitude recording aboard an aircraft, image preprocessing and transfer to ground, further image processing for extracting the traffic data and aggregation of traffic ...
Ernst, Ines, Sujew, Sergey, Thiessenhusen, Kai-Uwe, Hetscher, Matthias, Raßmann, Stefan, Ruhé, Martin   +5 more
openaire   +2 more sources

How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives

, 2020
The purpose of our study is to theoretically calculate the HOMO – LUMO gaps and aromaticity indices (HOMA, PDI, FLU, MCBO, PLR, Shannon, and NICS) for graphene quantum dot molecule and its seventeen derivatives.
K. B. Vu, K. B. Vu, Truong Le Phuc Nhi, V. Vu, Son Tung Ngo   +4 more
semanticscholar   +1 more source

A Trialkylsilylthienyl Chain-Substituted Small-Molecule Acceptor with Higher LUMO Level and Reduced Band Gap for Over 16% Efficiency Fullerene-Free Ternary Solar Cells

Chemistry of Materials, 2019
The ternary approach using a smaller band gap acceptor as the near-infrared (NIR) absorber to increase the short-circuit current density (Jsc) usually decreases the open-circuit voltage (Voc). In this contribution, we report a small-molecule acceptor, IN-
Dan Su, Mingao Pan, Zhongfei Liu, Tsz-ki Lau, Xiaofang Li, Fugang Shen, S. Huo, Xinhui Lu, Aiju Xu, H. Yan, C. Zhan   +10 more
semanticscholar   +1 more source

Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods

Polycyclic aromatic compounds (Print), 2019
We have recorded and analyzed FTIR and FT-Raman spectra of N-(4-Bromophenyl)-4-nitrobenzamide. Here, we have presented a comparative study between different method combinations. Firstly, we have done its geometry optimization.
Apoorva Dwivedi, Abhishek Kumar
semanticscholar   +1 more source