Journal ArticleDOI
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis
Si-Jin Yang,Si-Jin Yang +1 more
TLDR
In this article , a comprehensive analysis of the electronic characteristics of pyrrole interacting with metal atoms by combining DFT simulations with a literature review is reported. But the results of the analysis are limited to the case of Ag4-Ni2 and Ag5-Pyrrole.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-02-01. It has received 17 citations till now. The article focuses on the topics: Chemistry & Bimetallic strip.read more
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Synthesis, XRD, spectral, structural, quantum mechanical and anticancer studies of di(p-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex
and J Naveen Lavanya Latha,N. Elangovan,K. P. Manoj,Murugan Keerthi,K. Balasubramani,S. Sowrirajan,S. Chandrasekar,Renjith Thomas +7 more
TL;DR: In this paper , the tin complex 4CLBR (p -chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) (4CLBR) was synthesized and subjected to characterization using spectroscopic techniques like FT-IR, Raman, 1 HNMR, 13 CNMR, 119 SnNMR and crystallography.
Journal ArticleDOI
Adsorption of Diospyrin on the Surface of CC/AlN/AlP/GaN Nanotubes: A DFT Investigation
Zakir Ullah,Xuan Zhan,Sooin Jang,Hyun-Jee Kim,Y. Sheena Mary,Jamelah S. Al-Otaibi,Hyung Wook Kwon +6 more
TL;DR: In this article , density functional theory calculations were applied to explore the adsorption behaviors of Diospyrin (DO) on the CC/AlN/AlP/GaN nanostructures in gas and solvent phases.
Journal ArticleDOI
Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3-Au3 and Ag3-Cu3) clusters
TL;DR: In this article , density functional theory (DFT) methods were used to elucidate the interaction behavior of thione-containing thioguanine drug (TGN) on silver.
Journal ArticleDOI
Theoretical SERS study of the strength and suitability of Cu12 Nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, Benzothiazole (BTH) adsorbent
Jamelah S. Al-Otaibi,Y. Sheena Mary,Y. Shyma Mary,Ravi Kumar Trivedi,Brahmananda Chakraborty,David G. Churchill +5 more
TL;DR: In this article , the authors used density functional theory (DFT) to optimize molecular structures which help determine binding energies and elucidate electronic properties of unsubstituted benzothiazole (BTH) adsorption on metal star models.
Journal ArticleDOI
Linking azoles to isoniazid via hydrazone bridge: Synthesis, crystal structure determination, antitubercular evaluation and computational studies
Ebru Koçak Aslan,Vagolu Siva Krishna,Sanja J. Armaković,Stevan Armaković,Onur Şahin,Tone Tønjum,Miyase Gözde Gündüz +6 more
TL;DR: In this article , the authors applied the molecular hybridization approach to link isoniazid (INH), the frontline antitubercular drug, to various azole rings (pyrazole, imidazole, and triazole) through hydrazone functionality.
References
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Raman spectra of pyridine adsorbed at a silver electrode
TL;DR: In this article, Ramaman spectroscopy has been employed for the first time to study the role of adsorption at electrodes, and it has been possible to distinguish two types of pyridine adaption at a silver electrode.
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Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts
Peter Strasser,Peter Strasser,Shirlaine Koh,Toyli Anniyev,Jeffrey Greeley,Karren L. More,Chengfei Yu,Zengcai Liu,Sarp Kaya,Dennis Nordlund,Hirohito Ogasawara,Michael F. Toney,Anders Nilsson +12 more
TL;DR: It is shown how lattice strain can be used experimentally to tune the catalytic activity of dealloyed bimetallic nanoparticles for the oxygen-reduction reaction, a key barrier to the application of fuel cells and metal-air batteries.
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Present and Future of Surface-Enhanced Raman Scattering
Judith Langer,Dorleta Jimenez de Aberasturi,Javier Aizpurua,Ramon A. Alvarez-Puebla,Baptiste Auguié,Baptiste Auguié,Jeremy J. Baumberg,Guillermo C. Bazan,Steven E. J. Bell,Anja Boisen,Alexandre G. Brolo,Jaebum Choo,Dana Cialla-May,Dana Cialla-May,Volker Deckert,Volker Deckert,Laura Fabris,Karen Faulds,F. Javier García de Abajo,Royston Goodacre,Duncan Graham,Amanda J. Haes,Christy L. Haynes,Christian W. Huck,Tamitake Itoh,Mikael Käll,Janina Kneipp,Nicholas A. Kotov,Hua Kuang,Eric C. Le Ru,Eric C. Le Ru,Hiang Kwee Lee,Jian-Feng Li,Xing Yi Ling,Stefan A. Maier,Thomas G. Mayerhöfer,Thomas G. Mayerhöfer,Martin Moskovits,Kei Murakoshi,Jwa-Min Nam,Shuming Nie,Yukihiro Ozaki,Isabel Pastoriza-Santos,Jorge Pérez-Juste,Juergen Popp,Juergen Popp,Annemarie Pucci,Stephanie Reich,Bin Ren,George C. Schatz,Timur Shegai,Sebastian Schlücker,Li-Lin Tay,K. George Thomas,Zhong-Qun Tian,Richard P. Van Duyne,Tuan Vo-Dinh,Yue Wang,Katherine A. Willets,Chuanlai Xu,Hongxing Xu,Yikai Xu,Yuko S. Yamamoto,Bing Zhao,Luis M. Liz-Marzán +64 more
TL;DR: Prominent authors from all over the world joined efforts to summarize the current state-of-the-art in understanding and using SERS, as well as to propose what can be expected in the near future, in terms of research, applications, and technological development.
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