Results 291 to 300 of about 66,179 (347)

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine

Journal of Molecular Structure, 2020
In the present study, 1-Benzyl-4-(N-Boc-amino)piperidine was characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13C, 1H) techniques.
S. Janani, Hemamalini Rajagopal, S. Muthu, S. Aayisha, M. Raja   +4 more
semanticscholar   +1 more source

HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Main group chemistry (Print), 2021
Photosensitization analyses of models of (–HC = CH–)n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations.
M. Mirzaei, Amir Rasouli, Afsoon Saedi
semanticscholar   +1 more source

Adding a Third Component with Reduced Miscibility and Higher LUMO Level Enables Efficient Ternary Organic Solar Cells

, 2020
It is widely known that the miscibility between donor and acceptor is a crucial factor that affects the morphology and thus device performance of nonfullerene organic solar cells (OSCs).
Ruijie Ma, Tao Liu, Zhenghui Luo, Ke Gao, Kai Chen, Guangye Zhang, Wei Gao, Yiqun Xiao, Tsz-ki Lau, Qunping Fan, Yuzhong Chen, Lik-Kuen Ma, Huiliang Sun, Guilong Cai, Tao Yang, Xinhui Lu, Ergang Wang, Chuluo Yang, A. Jen, H. Yan   +19 more
semanticscholar   +1 more source

Concurrent improvement in JSC and VOC in high-efficiency ternary organic solar cells enabled by a red-absorbing small-molecule acceptor with a high LUMO level

Energy & Environmental Science, 2020
The ternary device achieved an excellent PCE of 15.02% with enhancement in both VOC and JSC by adding a red-absorbing SMA with a high LUMO level.
Tao Liu, Ruijie Ma, Zhenghui Luo, Yuan Guo, Guangye Zhang, Yiqun Xiao, Tao Yang, Yuzhong Chen, Gang Li, Yuanping Yi, Xinhui Lu, H. Yan, B. Tang   +12 more
semanticscholar   +1 more source

On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies

, 2020
Many studies utilize the hypothesis that inhibition efficiency increases with increasing electron-donating ability ( Δ N ) if Δ N 3.6 . This co-called “ Δ N 3.6 ” rule is critically reevaluated and it is demonstrated to have no validity, firstly, because
A. Kokalj
semanticscholar   +1 more source

Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV-Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, 2020
In this present work, a molecule (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl) prop-2-en-1-one (3BPO) was synthesized and the structure has been characterized by using spectroscopic techniques.
A. Thamarai, R. Vadamalar, M. Raja, S. Muthu, B. Narayana, P. Ramesh, R. Muhamed, S. Sevvanthi, S. Aayisha   +8 more
semanticscholar   +1 more source

Molecular structure, HOMO and LUMO studies of Di(Hydroxybenzyl) diselenide by quantum chemical investigations

, 2021
In this paper, the optimization of the structure of di(hydroxybenzyl) diselenide and its studies on HOMO and LUMO energy levels, hardness and Mulliken population using density functional theory (DFT)are reported.
V. K. Verma, Mridula Guin, Bobby Solanki, R. Singh   +3 more
semanticscholar   +1 more source

HOMO-LUMO Energy-Gap Tuning of π-Conjugated Zwitterions Composed of Electron-Donating Anion and Electron-Accepting Cation.

Journal of Organic Chemistry, 2020
π-Conjugated molecules with small highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps (ΔEH-L) have been extensively studied because of their unique optoelectronic properties.
Akihiro Shimizu, Y. Ishizaki, Shun Horiuchi, T. Hirose, K. Matsuda, Hiroyasu Sato, J. Yoshida   +6 more
semanticscholar   +1 more source

Tuning HOMO and LUMO of three region (UV, Vis and IR) photoluminescent nitrogen doped graphene quantum dots for photodegradation of methylene blue

, 2020
Low cost, gram scale and highly N doped graphene quantum dots (NGQDs) with a broad absorption spectrum was synthesized using hydrothermal method by citric acid and urea.
Mohamad Taghi Dejpasand, E. Saievar-Iranizad, A. Bayat, A. Montaghemi, Saeed Rahemi Ardekani   +4 more
semanticscholar   +1 more source

Lumo

Proceedings of the second international symposium on Non-photorealistic animation and rendering - NPAR '02, 2002
A method is presented to approximate lighting on 2D drawings. The specific problem solved is the incorporation of 2D cel animation into live-action scenes, augmenting the existing method of drawn "rims and tones" with subtle environmental illumination. The image-based tools developed to solve the problem have both photorealistic and non-photorealistic ...
openaire   +1 more source