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在“Elsevier电子期刊”中，命中：128条，耗时：小于0.01 秒

1.Syntheses, spectroscopy, cyclic voltammetry, thermal analyses, EPR, and DFT/TDDFT on bis[N-2-(R-pyridyl)salicylaldiminato-κ²NˆO]copper(II) (R = H, 4/6-CH₃)

作者：Mohammed Enamullah^a ; ^{enamullah@juniv.edu} ; Mohammad Abdul Quddus^a ; Mohammad Mostafizur Rahman^a ; Timothy Edward Burrow^b

关键词：Cu(II)-N-2-(R-pyridyl)salicylaldiminate ; Spectroscopy ; Cyclic voltammetry ; EPR and DSC analyses ; DFT/TDDFT

刊名：Journal of Molecular Structure

出版年：2017

2.Anthraquinone-biimidazole based ruthenium(II) complexes as selective multichannel anion sensors and multi-readout molecular logic gates and memory devices: Combined experimental and DFT/TD-DFT study

作者：Debiprasad MondalAuthor Vitae ; Poulami PalAuthor Vitae ; Sujoy Baitalik ; ^{sbaitalik@hotmail.com}Author Vitae

关键词：Ruthenium ; Anthraquinone-biimidazole ; Anion sensing ; Logic gates ; Memory device ; DFT and TD-DFT

刊名：Sensors and Actuators B: Chemical

出版年：2017

3.Fluorescent sensing of Al³⁺ by benzophenone based Schiff base chemosensor and live cell imaging applications: Impact of keto-enol tautomerism

作者：Barnali Naskar^aAuthor Vitae ; Ritwik Modak^aAuthor Vitae ; Yeasin Sikdar^aAuthor Vitae ; Dilip K. Maiti^aAuthor Vitae ; Antonio Bauzá ; ^bAuthor Vitae ; Antonio Frontera^bAuthor Vitae ; Atul Katarkar^cAuthor Vitae ; Keya Chaudhuri^cAuthor Vitae ; Sanchita Goswami^a ; ^{sgchem@caluniv.ac.in" class="auth_mail" title="E-mail the corresponding author} ; ^{sgoswamicu@gmail.com" class="auth_mail" title="E-mail the corresponding author}Author Vitae

关键词：Fluorimetric sensor ; Al3+ detection ; Benzophenone Schiff base ; Keto&ndash ; enol tautomerism ; DFT/TDDFT ; Biological studies

刊名：Sensors & Actuators: B. Chemical

出版年：2017

4.Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO₂ model for dye-sensitized solar cell applications: A DFT/TD-DFT study

作者：Katherine Paredes-Gil^a ; ^b ; ^{katepagi@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Fernando Mendizabal^b ; ^c ; ^{hagua@uchile.cl" class="auth_mail" title="E-mail the corresponding author} ; Dayá ; n Pá ; ez-Herná ; ndez^a ; ^c ; Ramiro Arratia-Pé ; rez^a ; ^c

关键词：N-annulated perylene Zn-porphyrin ; Solar cell ; Computational studies ; TiO2 model

刊名：Computational Materials Science

出版年：2017

5.Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules

作者：Beibei An ; Huijuan Yuan ; Qiuling Zhu ; Yuanyuan Li ; Xugeng Guo ; ^{xgguo@henu.edu.cn} ; Jinglai Zhang ; ^{zhangjinglai@henu.edu.cn}

关键词：ESIPT ; DFT/TD-DFT ; Intramolecular hydrogen bond ; Cis-trans isomerization ; Potential energy curve

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

6.Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

作者：Siddheshwar Chopra ^{schopra1@amity.edu}

关键词：Graphene/PVDF ; Nanocomposite ; DFT/TDDFT ; Electronic properties ; Optical absorption

刊名：Materials Chemistry and Physics

出版年：2017

7.New pyridoxal based chemosensor for selective detection of Zn²⁺: Application in live cell imaging and phosphatase activity response

作者：Senjuti Mandal^a ; Yeasin Sikdar^a ; Dilip K. Maiti^a ; Ria Sanyal^a ; Debasis Das^a ; Abhishek Mukherjee^b ; Sushil Kumar Mandal^c ; Jayanta Kumar Biswas^c ; Antonio Bauzá ; ^d ; Antonio Frontera^d ; Sanchita Goswami^a ; ^{sgchem@caluniv.ac.in}

关键词：Chemosensor ; Schiff base ; Fluorimetry ; Live cell imaging ; Phosphatase activity ; DFT

刊名：Journal of Photochemistry and Photobiology A: Chemistry

出版年：2017

8.Mechanistic study and design of porphyrin derivatives for inducing the triplet state of perylene bismide

作者：Krishanthi C. Weerasinghe^a ; Tianyang Wang^a ; ^b ; ^c ; Junpeng Zhuang^a ; Dongzhi Liu^b ; ^c ; Wei Li^b ; Xueqin Zhou^b ; ^c ; ; Lichang Wang^a ; ^{lwang@chem.siu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Porphyrin ; Perylene bismide ; Donor-acceptor ; Triplet state ; DFT

刊名：Computational Materials Science

出版年：2017

9.Bis[N-2-(R-pyridyl)-2-oxo-1-naphthaldiminato-κ²N^O]copper(II) (R = H, 4/6-CH₃): Combined studies on syntheses, spectroscopy, cyclic voltammetry, thermal analyses, crystal structure and DFT/TDDFT

作者：Mohammed Enamullah^a ; ^{enamullah@juniv.edu" class="auth_mail" title="E-mail the corresponding author} ; Mohammad Ariful Islam^a ; Baitul Alif Joy^a ; Guido J. Reiss^b ; ^{guido.reiss@uni-duesseldorf.de" class="auth_mail" title="E-mail the corresponding author}

关键词：Cu(II)-N-2-(R-pyridyl)-2-oxo-1-naphthaldiminate ; Spectroscopy ; Cyclic voltammetry ; Thermal analyses ; X-ray structure ; DFT/TDDFT

刊名：Inorganica Chimica Acta

出版年：2016

10.A theoretical insight for solvent effect on myoglobin assay of W(CO)₄L₂ type novel complexes with DFT/TDDFT

作者：Elvan Ü ; stü ; n^a ; ^{elvanustun77@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Serpil Demir^b ; Feyzullah Coşkun^b ; Murat Kaloğlu^b ; Onur Şahin^c ; Orhan Bü ; yü ; kgü ; ngö ; r^d ; İsmail Ö ; zdemir^b

关键词：PhotoCORMs ; Imidazoline ; CO-releasing molecules ; DFT/TDDFT ; Tungsten carbonyl complexes

刊名：Journal of Molecular Structure

出版年：2016

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