Revisiting fluorescent calixarenes: from molecular sensors to smart materials

R Kumar, A Sharma, H Singh, P Suating… - Chemical …, 2019 - ACS Publications
Calix [n] arenes (n= 4, 5, 6, 8) are “chalicelike” phenol-based macrocycles that are among
the most fascinating and highly studied scaffolds in supramolecular chemistry. This stems …

Boosting rechargeable batteries R&D by multiscale modeling: myth or reality?

AA Franco, A Rucci, D Brandell, C Frayret… - Chemical …, 2019 - ACS Publications
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

Solvent-free synthesis and corrosion inhibition performance of Ethyl 2-(1, 2, 3, 6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl) ethanoate on carbon steel in pickling acids …

HM Abd El-Lateef, ZA Abdallah, MSM Ahmed - Journal of Molecular Liquids, 2019 - Elsevier
Abstract Ethyl 2-(1, 2, 3, 6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl) ethanoate (EOTPE) was
synthesized by a facile and cost-effective method. The structure confirmation of the …

[HTML][HTML] Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells

M Ans, K Ayub, IA Bhatti, J Iqbal - RSC advances, 2019 - pubs.rsc.org
Non-fullerene small acceptor molecules have gained significant attention for application in
organic solar cells owing to their advantages over fullerene based acceptors. Efforts are …

Sustainable separators for high‐performance lithium ion batteries enabled by chemical modifications

TW Zhang, JL Chen, T Tian, B Shen… - Advanced Functional …, 2019 - Wiley Online Library
Natural polymer nanofibers are attractive sustainable raw materials to fabricate separators
for high‐performance lithium ion batteries (LIBs). Unfortunately, complicated pore‐forming …

Effect of solution's pH and molecular structure of three linear α-amino acids on the corrosion of tin in salt solution: A combined experimental and theoretical approach

B El Ibrahimi, A Jmiai, K El Mouaden… - Journal of Molecular …, 2019 - Elsevier
The action of solution's pH on the inhibition property of three linear α-amino acids, namely
Glycine (Gly), Valine (Val) and Leucine (Leu), was examined against tin corrosion in 2 wt …

[HTML][HTML] Anticorrosive properties of Hexa (3-methoxy propan-1, 2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric …

O Dagdag, A El Harfi, M El Gouri, Z Safi, RTT Jalgham… - Heliyon, 2019 - cell.com
The corrosion inhibition performance of Hexa (3-methoxy propan-1, 2 diol)
cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight …

[HTML][HTML] DFT and molecular docking investigations of oxicam derivatives

YS Mary, YS Mary, KS Resmi, R Thomas - Heliyon, 2019 - cell.com
The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been
studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the …

Ultrafast 1H MAS NMR Crystallography for Natural Abundance Pharmaceutical Compounds

J Struppe, CM Quinn, S Sarkar… - Molecular …, 2019 - ACS Publications
Magic angle spinning (MAS) NMR is a powerful method for the study of pharmaceutical
compounds, and probes with spinning frequencies above 100 kHz enable an atomic …

[HTML][HTML] Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1, 1-dimethyl-3-phenylurea

K Haruna, VS Kumar, YS Mary, SA Popoola, R Thomas… - Heliyon, 2019 - cell.com
Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used
herbicide exhibits interesting structural and conformational properties and a notable …