Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Autor: S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan

Publikováno v: Chemical Physics Impact, Vol 7, Iss , Pp 100263- (2023)

Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest energy value s

Externí odkaz: https://doaj.org/article/83d92f5a03fd4559b0e731aa998dccf3

Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System

Autor: Fowzia S. Alamro, Hoda A. Ahmed, Saheed A. Popoola, Asmaa Aboelnaga

Publikováno v: Molecules, Vol 26, Iss 21, p 6416 (2021)

A homologous set of liquid crystalline materials (Tn) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phen

Externí odkaz: https://doaj.org/article/c87a36a0116a49ba89cd8148f53bd084

Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System

Autor: Saheed A. Popoola, Hoda A. Ahmed, Fowzia S. Alamro, Asmaa Aboelnaga

Publikováno v: Molecules
Molecules, Vol 26, Iss 6416, p 6416 (2021)
Volume 26
Issue 21

A homologous set of liquid crystalline materials (Tn) bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62795b4af804187e7a052f47655550dd
http://europepmc.org/articles/PMC8588046

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Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

Autor: Alessandro Stroppa, Alessio Filippetti, Antonio Cammarata, Luca M. Ghiringhelli, Vincenzo Fiorentini, Francesco Ricci, Feng Ren Fan, Andrea Urru, Hua Wu, Janice L. Musfeldt, Matthias Vandichel, Axel Groß, Jorge Íñiguez, Victor E. P. Claerbout, Lucas Foppa, Cesare Franchini, Naresh S. Dalal, Rossitza Pentcheva, Tomas Polcar, Florian Belviso, Steven K. Kauwe, Paolo Nicolini, Hong Jian Zhao, H.S. Sen, Remedios Cortese, Benjamin Geisler, Aleix Comas-Vives, Fabio Ricci, Paolo Vavassori, Jonathan M. Skelton, Ke Yang, Danilo Puggioni, Wei Ren, Shunbo Hu, Taylor D. Sparks

Publikováno v: Inorganic Chemistry
Belviso, F, Claerbout, V E P, Comas-vives, A, Dalal, N S, Fan, F, Filippetti, A, Fiorentini, V, Foppa, L, Franchini, C, Geisler, B, Ghiringhelli, L M, Groß, A, Hu, S, Íñiguez, J, Kauwe, S K, Musfeldt, J L, Nicolini, P, Pentcheva, R, Polcar, T, Ren, W, Ricci, F, Ricci, F, Sen, H S, Skelton, J M, Sparks, T D, Stroppa, A, Urru, A, Vandichel, M, Vavassori, P, Wu, H, Yang, K, Zhao, H J, Puggioni, D, Cortese, R & Cammarata, A 2019, ' Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications ', Inorganic Chemistry, vol. 58, no. 22, pp. 14939-14980 . https://doi.org/10.1021/acs.inorgchem.9b01785
Inorganic chemistry (Online) 58 (2019): 14939–14980. doi:10.1021/acs.inorgchem.9b01785
info:cnr-pdr/source/autori:Belviso F.; Claerbout V.E.P.; Comas-Vives A.; Dalal N.S.; Fan F.-R.; Filippetti A.; Fiorentini V.; Foppa L.; Franchini C.; Geisler B.; Ghiringhelli L.M.; Gross A.; Hu S.; Iniguez J.; Kauwe S.K.; Musfeldt J.L.; Nicolini P.; Pentcheva R.; Polcar T.; Ren W.; Ricci F.; Ricci F.; Sen H.S.; Skelton J.M.; Sparks T.D.; Stroppa A.; Urru A.; Vandichel M.; Vavassori P.; Wu H.; Yang K.; Zhao H.J.; Puggioni D.; Cortese R.; Cammarata A./titolo:Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications/doi:10.1021%2Facs.inorgchem.9b01785/rivista:Inorganic chemistry (Online)/anno:2019/pagina_da:14939/pagina_a:14980/intervallo_pagine:14939–14980/volume:58

Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications. However, because of the increase of technological needs, it is ess

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31a44292dee2c707f04541d8a7128604