Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations (English)
- New search for: Farsinia, Faezeh
- New search for: Dehestani, Maryam
- New search for: Molaei, Mehdi
- New search for: Farsinia, Faezeh
- New search for: Dehestani, Maryam
- New search for: Molaei, Mehdi
In:
Structural Chemistry
;
31
, 2
; 701-708
;
2019
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ISSN:
- Article (Journal) / Print
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Title:Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
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Contributors:
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Published in:Structural Chemistry ; 31, 2 ; 701-708
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Publisher:
- New search for: Springer US
- New search for: Plenum Press
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Place of publication:New York, NY [u.a.]
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Publication date:2019
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.00
- Further information on Basic classification
- New search for: 770/3615
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Keywords:
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Classification:
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Source:
Table of contents – Volume 31, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 507
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Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactionsSilva, Arnaldo F. / Duarte, Leonardo J. / Popelier, Paul L. A. et al. | 2020
- 521
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Synthesis, characterization and biological evaluation of novel 2,2′-((1,2-diphenylethane-1,2-diylidene)bis(azanylylidene))bis(pyridin-3-ol)and metal complexes: molecular docking and in silico ADMET profileFathima, S. Syed Ali / Meeran, M. Mohamed Sahul / Nagarajan, E. R. et al. | 2020
- 541
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A new look at the essence of the formation of trigonal planar coordination of the central N and O atomsHuo, Rui-ping / Zhang, Xiang / Zhang, Cai-feng et al. | 2020
- 547
-
Single-ion magnet behavior of two pentacoordinate CoII complexes with a pincer ligand 2,6-bis(imidazo[1,5-a] pyridin-3-yl)pyridineCui, Yanfeng / Ge, Yu / Li, Yahong / Tao, Jin / Yao, Jinlei / Dong, Yaping et al. | 2020
- 557
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Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulationsEjalonibu, Murtala A. / Elrashedy, Ahmed A. / Lawal, Monsurat M. / Soliman, Mahmoud E. / Sosibo, Sphelele C. / Kumalo, Hezekiel M. / Mhlongo, Ndumiso N. et al. | 2020
- 573
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Quantitative structure-activity relationship models for bitter-tasting tripeptides based on integrated descriptorsWang, Fangfang / Zhou, Bo et al. | 2020
- 585
-
Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalystsRakhshanipour, Mansoureh / Sabet-Sarvestani, Hossein / Eshghi, Hossein et al. | 2020
- 599
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Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriensCastaneda, Sandra M. B. / Alvarenga, Elson S. / Demuner, Antonio J. / Guimaraes, Luciano M. et al. | 2020
- 609
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Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effectsSanches-Neto, Flávio O. / Coutinho, Nayara D. / Palazzetti, Federico / Carvalho-Silva, Valter H. et al. | 2020
- 619
-
New insights in the opening mechanism of the heart-type fatty acid binding protein in its apo form (apo-FABP3)Antúnez-Argüelles, Erika / Robles-Gómez, Edson et al. | 2020
- 631
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Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitorsEl Adnani, Z. / Mcharfi, M. / Sfaira, M. / Benzakour, M. / Benjelloun, A. T. / Hammouti, B. / Emran, K. M. et al. | 2020
- 647
-
Theoretical calculation into the structures, stability, sensitivity, and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12 hexaazai-sowurtzitane (CL-20)/1-amino-3-methyl-1,2,3-triazoliumnitrate (1-AMTN) cocrystal and its mixtureShi, Yebai / Bai, Liangfei / Gong, Jian / Ju, Xin et al. | 2020
- 657
-
New theoretical insights on tautomerism of hyperforin—a prenylated phloroglucinol derivative which may be responsible for St. John’s wort (Hypericum perforatum) antidepressant activityOziminski, Wojciech P. / Wójtowicz, Agata et al. | 2020
- 667
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Gas standards in gas electron diffraction: accurate molecular structures of CO2 and CCl4Vishnevskiy, Yury V. / Blomeyer, Sebastian / Reuter, Christian G. et al. | 2020
- 679
-
Effect of axial ligands on the mechanisms of action of Ru(III) complexes structurally similar to NAMI-A: a DFT studyShah, Pramod Kumar / Shukla, P. K. et al. | 2020
- 691
-
Cell cycle inhibition, apoptosis, and molecular docking studies of the novel anticancer bioactive 1,2,4-triazole derivativesGhanaat, Javad / Khalilzadeh, Mohammad A. / Zareyee, Daryoush / Shokouhimehr, Mohammadreza / Varma, Rajender S. et al. | 2020
- 701
-
Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculationsFarsinia, Faezeh / Dehestani, Maryam / Molaei, Mehdi et al. | 2020
- 709
-
Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigationBhuvaneswari, R. / Nagarajan, V. / Chandiramouli, R. et al. | 2020
- 719
-
•OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analysesBergès, Jacqueline / Domin, Dominik / Pilmé, Julien / Braïda, Benoît / Houée-Levin, Chantal et al. | 2020
- 731
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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theoryBaradyn, Maciej / Ratkiewicz, Artur et al. | 2020
- 747
-
The association of π–π stacking and hydrogen bonding interactions in substituted Rebek imide with 2,6-di(isobutyramido)pyridine rings: theoretical insight into X-Rebek imide||pyr complexesParvizi Moghadam, Sabereh / Mohammadi, Marziyeh / Behjatmanesh-Ardakani, Reza et al. | 2020
- 755
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The transmission of electronic substituent effects along the polyene chain: evaluation of through-bond and through-space contributionsSadlej-Sosnowska, Nina et al. | 2020
- 763
-
Reaction of HSSS. radical with guanine and formation of 8-thioguanine: a computational studyMohammadkhani, Leyla / Heravi, Majid M. / Anafcheh, Maryam et al. | 2020
- 769
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Identification of dual site inhibitors of tankyrase through virtual screening of protein-ligand interaction fingerprint (PLIF)–derived pharmacophore models, molecular dynamics, and ADMET studiesDamale, Manoj G. / Patil, Rajesh / Ansari, Siddique Akber / Alkahtani, Hamad M. / Almehizia, Abdulrahman A. / Pathan, Shahebaaz K. / Chhajed, Santosh / Sangshetti, Jaiprakash et al. | 2020
- 781
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The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry studyEl-Mageed, H. R. Abd / Mustafa, F. M. / Abdel-Latif, Mahmoud K. et al. | 2020
- 795
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Structural and electronic properties of adsorbed nucleobases on pristine and Al-doped coronene in absence and presence of external electric fields: a computational studyAfshari, Tooba / Mohsennia, Mohsen et al. | 2020
- 809
-
Computational study of [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complexShirani, Hossein / Sabzyan, Hassan et al. | 2020
- 823
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Flat or angular? The impact of the nitrogen atom hybridization on the docking results for arylpiperazine derivatives as an exampleRzęsikowska, Katarzyna / Jabłoński, Mateusz / Kalinowska-Tłuścik, Justyna et al. | 2020
- 831
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The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activatorsNimbhal, Manisha / Bagri, Kiran / Kumar, Parvin / Kumar, Ashwani et al. | 2020
- 841
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Interplay of thermochemistry and Structural Chemistry, the journal (volume 30, 2019, issues 1–2) and the disciplinePonikvar-Svet, Maja / Zeiger, Diana N. / Liebman, Joel F. et al. | 2020