Zobrazeno 1 - 10 of 10 pro vyhledávání: '"DFT izračuni"'
1
Preparation, redox properties and biological activity of ferrocene-nucleobase derivatives
Autor: Toma, Mateja
U okviru ove doktorske disertacije pripravljeni su, te eksperimentalnim i teorijskim metodama istraženi, novi ferocenski derivati različito supstituiranih purinskih nukleobaza s karbonilnom poveznicom između heterocikličkog i organometalnog dijel
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3671::ba8e80a2739a13ab5d63fe36497e40e9
https://repozitorij.pharma.unizg.hr/islandora/object/pharma:2656/datastream/PDF
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2
Structural diversity and magnetic properties of copper(II) quinaldinate compounds with amino alcohols
Autor: Nina Podjed, Barbara Modec, Rodolphe Clérac, Mathieu Rouzières, María M. Alcaide, Joaquín López-Serrano
Publikováno v: New journal of chemistry, vol. 46, no. 15, pp. 6899-6920, 2022.
The reactions between [Cu(quin)2(H2O)] (quin− = the anionic form of quinoline-2-carboxylic acid) and a series of aliphatic amino alcohols have yielded structurally very diverse copper(II) complexes, labelled a–g. Single-crystal X-ray structure an
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d55e44eab659395e9df08652138f78f
https://repozitorij.uni-lj.si/Dokument.php?id=163779&dn=
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3
PRIPRAVA, REDOKS SVOJSTVA I BIOLOŠKA AKTIVNOST FEROCENSKIH DERIVATA NUKLEOBAZA
Autor: Toma, Mateja
U okviru ove doktorske disertacije pripravljeni su, te eksperimentalnim i teorijskim metodama istraženi, novi ferocenski derivati različito supstituiranih purinskih nukleobaza s karbonilnom poveznicom između heterocikličkog i organometalnog dijel
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=57a035e5b1ae::26e847cf960d34d0394faaac55b4f52f
https://www.bib.irb.hr/1206536
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4
Akademický článek
Structure of Biologically Active Benzoxazoles: Crystallography and DFT Studies.
Autor: Glamočlija, Una1,2 una.glamoclija@ffsa.unsa.ba, Špirtović-Halilović, Selma3, Salihović, Mirsada4, Turel, Iztok5, Kljun, Jakob5, Veljović, Elma3, Zukić, Selma3, Završnik, Davorka3
Publikováno v: Acta Chimica Slovenica. 2021, Vol. 68 Issue 1, p144-150. 7p.
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5
Akademický článek
Synthesis and Characterization of High-Efficiency Red Phosphorescent Iridium(III) Complexes with 1-(4-(Trifluoromethyl)phenyl)isoquinoline Ligand.
Autor: Zheng Zhao1, Xiao-Han Yang1, Zi-Wen Tao1, Han-Ru Xu1, Kai Liu1, Guang-Ying Chen1, Zheng-Rong Mo2, Shui-Xing Wu1, Zhi-Gang Niu1,2, Gao-Nan Li1 ligaonan2008@163.com
Publikováno v: Acta Chimica Slovenica. 2019, Vol. 66 Issue 4, p978-986. 9p. 2 Diagrams, 6 Charts, 5 Graphs.
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6
Akademický článek
DFT/TDDFT Investigation on the Electronic Structure and Spectroscopic Properties of Cis-Dioxomolybdenum (VI) Complexes.
Autor: Seghir, Imane1, Nebbache, Nadia1 nadia_nebbache@yahoo.fr, Meftah, Yazid1, Hachani, Salah Eddine1, Maou, Samira1
Publikováno v: Acta Chimica Slovenica. 2019, Vol. 66 Issue 3, p629-637. 9p. 2 Diagrams, 4 Charts, 4 Graphs.
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7
Akademický článek
Synthesis, Characterization and DFT-Based Investigation of a Novel Trinuclear Singly-Chloro-Bridged Copper(II)-1-Vinylimidazole Complex.
Autor: Yolcu, Zuhal1 zuhal.yolcu@giresun.edu.tr, Demir, Serkan2, Andaç, Ömer3, Büyükgüngör, Orhan4
Publikováno v: Acta Chimica Slovenica. 2016, Vol. 63 Issue 3, p646-653. 8p. 5 Diagrams, 5 Charts, 2 Graphs.
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8
Akademický článek
Effect of Mercapto and Methyl Groups on the Efficiency of Imidazole and Benzimidazole-based Inhibitors of Iron Corrosion.
Autor: Milošev, Ingrid1 ingrid.milosev@ijs.si, Kovačević, Nataša1,2, Kokalj, Anton1
Publikováno v: Acta Chimica Slovenica. 2016, Vol. 63 Issue 3, p544-559. 16p. 6 Color Photographs, 2 Diagrams, 2 Charts, 4 Graphs.
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9
Akademický článek
Influence of Proton Transfer Degree on the Potential Energy Surface for Two Very Short Hydrogen Bonds.
Autor: Majerz, Irena1 majerz@yahoo.com, Olovsson, Ivar2
Publikováno v: Acta Chimica Slovenica. 2011, Vol. 58 Issue 3, p379-384. 6p.
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10
Screening molecular crystals with machine learning potentials
Autor: Ruža, Marko
Teorija funkcionala gustoće (DFT) najraširenija je metoda za računanje svojstava materijala, no za sustave s velikim brojem atoma ili molekula izračuni postaju računalno zahtjevni. Primjer takvog sustava predstavljaju molekularni kristali čije
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3908::d5aaadd3b590d9ce5382548f89b42aa6
https://repozitorij.pmf.unizg.hr/islandora/object/pmf:9232/datastream/PDF
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