Molecular Orientation and Structure Formation of BOPHY Chromophores in Langmuir Films: A Combined Experimental and Theoretical Study
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Materials Interfaces"
DOI: 10.1002/admi.202500550
Abstract: The uniform orientation of π‐conjugated chromophores in thin films is critical for anisotropic charge, energy, and mass transport, with direct implications for optoelectronic and sensing applications. In this study, the molecular orientation and supramolecular organization… read more here.
Keywords: orientation; orientation structure; structure formation; study molecular ... See more keywords
Computational study on the molecular conformations of phenolic compounds
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-1017-9
Abstract: The study of the conformation of eight phenolic compounds (i.e. phenol, guaiacol, syringol, pyrocatechol, o-, m-, p-cresol and vanillin) was carried out using B3LYP (Becke, 3-parameter, Lee-Yan-Parr) method and cc-pVTZ (correlation consistent polarized polarisation Valence… read more here.
Keywords: study molecular; computational study; study; molecular conformations ... See more keywords
A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.10.003
Abstract: Abstract This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical computations. Molecular structures and relative stabilities of four… read more here.
Keywords: study molecular; computational study; phenanthroline; structure ... See more keywords
Study on the molecular orbital energies of ruby under pressure
Sign Up to like & getrecommendations! Published in 2020 at "Optical Materials"
DOI: 10.1016/j.optmat.2020.110375
Abstract: Abstract We calculated the molecular orbital (MO) energies of α-Al2O3: Cr3+ (ruby) under pressure non-empirically based on one-electron calculations. The pressure was applied to the samples from ca. 0–110 GPa. Two different approaches to estimate the… read more here.
Keywords: molecular orbital; energies ruby; study molecular; ruby pressure ... See more keywords
Theoretical and Experimental Study of Molecular Interactions of Fluralaner with Lipid Membranes.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.2c06811
Abstract: Fluralaner is a relatively new insecticide belonging to the isoxazoline group, whose action mechanism involves the blocking of GABAA-receptors in the insect nervous system. Because of its high hydrophobicity, fluralaner could bioaccumulate and reach toxic… read more here.
Keywords: fluralaner lipid; fluralaner; study molecular; theoretical experimental ... See more keywords
Study on molecular mechanisms of CD4 dependency and independency of HIV-1 gp120
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d3ra00433c
Abstract: Different HIV-1 strains have different antibody neutralization phenotypes (or CD4-dependencies). However, the molecular mechanisms underlying these differences remain to be elucidated. In this study, we constructed gp120 structural models from the CD4-dependent, neutralization-resistant JR-FL strain… read more here.
Keywords: hiv; study molecular; molecular mechanisms; gp120 ... See more keywords
A Comparative Study of the Molecular Constituent Profile Among Brussels Sprout Leaf Layers by Mid-Infrared Spectroscopy and Chemometrics
Sign Up to like & getrecommendations! Published in 2024 at "Analytical Letters"
DOI: 10.1080/00032719.2024.2439951
Abstract: Abstract Brussels sprouts (Brassica oleracea) are of great nutritional interest due to their functional ingredients and health benefits. This study aimed to investigate the molecular composition of different leaf layers of Brussels sprouts using ultraviolet-visible… read more here.
Keywords: spectroscopy; constituent profile; study molecular; comparative study ... See more keywords
Computational study of molecular geometries, and vibrational characteristics of two liquid crystalline disubstituted biphenylcyclohexanes using ab-initio methods
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Crystals and Liquid Crystals"
DOI: 10.1080/15421406.2019.1655975
Abstract: Abstract The present article deals with computational study of molecular geometries, electronic properties, and vibrational characteristics using the density functional theory (DFT) and Hartree-Fock methods supplemented with basis set 6-31++G(d.p) at Gaussion-09 program. The Raman… read more here.
Keywords: vibrational characteristics; molecular geometries; study molecular; computational study ... See more keywords
In-silico study of molecular adaptations in halophilic Cas9.
Sign Up to like & getrecommendations! Published in 2025 at "Letters in applied microbiology"
DOI: 10.1093/lambio/ovaf006
Abstract: This study explores the structural adaptations of the CRISPR-Cas9 system in halophilic bacteria, focusing on Cas9 protein of halophilic bacterium Salicibibacter cibi. Protein sequences were analysed using different tools such as ExPASy ProtParam for different… read more here.
Keywords: cas9 proteins; study molecular; halophilic cas9; silico study ... See more keywords
Study the molecular nature of σ , f0(980) , and a0(980) states
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DOI: 10.1103/physrevd.101.094034
Abstract: We investigate the characteristics of $\sigma$, $f_{0}(980)$, and $a_{0}(980)$ with the formalism of chiral unitary approach. With the dynamical generation of them, we make a further study of their properties by evaluating the couplings, the… read more here.
Keywords: langle rangle; bar; study molecular; 980 state ... See more keywords
Study of the Molecular Properties of Mono- and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemistry"
DOI: 10.1155/2017/9101720
Abstract: Density functional theory (DFT) calculations were performed on a new family of mono- and bimetallic complexes, containing 4,8-(paracyclophane)-1,5-dihydro-s-indacene as the bridging ligand between the two metallic centers and different ancillary ligands. The s-indacene was blocked… read more here.
Keywords: properties mono; study molecular; molecular properties; indacenyl ... See more keywords