IBL Tool - Digital Library

Digital Library

Journal description

All volumes of the corresponding journal

All issues of the corresponding volume

All articles of the corresponding issues

31 results found

no	title	author	magazine	year	volume	issue	page(s)	type
1	A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol	Fakhri, Zahra			32	4	p. 1459-1472	article
2	A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors	Hariri, Safoura			32	4	p. 1571-1588	article
3	A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ cations	Pirgheibi, Mahsa			32	4	p. 1529-1539	article
4	A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)	Sahoo, Rakesh K.			32	4	p. 1673-1683	article
5	Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study	Wei, Yu			32	4	p. 1685-1692	article
6	Applications of Hückel-Su-Schrieffer-Heeger method	Kwapisz, Jan H.			32	4	p. 1393-1406	article
7	Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study	El-Mageed, H. R. Abd			32	4	p. 1415-1430	article
8	Correction to: Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis	Hazarika, Rituparna			32	4	p. 1717	article
9	Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water	Wang, Jing			32	4	p. 1357-1363	article
10	DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters	Mandeep,			32	4	p. 1541-1551	article
11	Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination	Monika,			32	4	p. 1473-1488	article
12	Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis	Hazarika, Rituparna			32	4	p. 1701-1715	article
13	Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome	Pietra, Francesco			32	4	p. 1407-1414	article
14	H2 storage and equilibrium isotope effect for Be, Li, and Ti-doped closoborate complexes	Konda, Ravinder			32	4	p. 1489-1504	article
15	Mechanism investigation on the reaction of methylmethoxy radical with nitrogen monoxide	Guan, Yulei			32	4	p. 1563-1570	article
16	Metal-catalyzed aziridination of alkenes by organic azides: a mechanistic DFT investigation	Devi, Shougaijam Premila			32	4	p. 1431-1449	article
17	Methane adsorption properties of N-doped graphdiyne: a first-principles study	Xu, Wenhui			32	4	p. 1517-1527	article
18	Michael addition of ethyl anthranilate and phenyl monothioanthranilate to acetylenic esters: experimental and theoretical results	Sharma, Pratibha			32	4	p. 1611-1618	article
19	Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance	Hargittai, Istvan			32	4	p. 1353-1356	article
20	1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening	Xiao, Menghui			32	4	p. 1619-1628	article
21	Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation	Hassanzadeh, Ardeshir			32	4	p. 1641-1650	article
22	Simplex representation of molecular structure as universal QSAR/QSPR tool	Kuz’min, Victor			32	4	p. 1365-1392	article
23	Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations	Duarte, Valdyster Shirley Santos			32	4	p. 1589-1595	article
24	Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis	Imtiaz, Shah			32	4	p. 1505-1516	article
25	Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines	Ivanov, Sergey M.			32	4	p. 1553-1562	article
26	Synthesis, characterization, and anti-cancer activity of chalcone derivatives as-potent anaplastic lymphoma kinase inhibitors	Lakshmanan, Sivalingam			32	4	p. 1597-1609	article
27	The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking	Halip, Liliana			32	4	p. 1693-1699	article
28	Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives	Anbazhakan, K.			32	4	p. 1451-1458	article
29	Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity	Zouchoune, Bachir			32	4	p. 1659-1672	article
30	Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes	Xu, Yimin			32	4	p. 1651-1657	article
31	Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons	Zakharov, Anton B.			32	4	p. 1629-1639	article

31 results found

Koninklijke Bibliotheek - National Library of the Netherlands