Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions Arnaldo F. SilvaLeonardo J. DuartePaul L. A. Popelier Review Article Open access 08 February 2020 Pages: 507 - 519
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 profile S. Syed Ali FathimaM. Mohamed Sahul MeeranE. R. Nagarajan Original Research 16 October 2019 Pages: 521 - 539
A new look at the essence of the formation of trigonal planar coordination of the central N and O atoms Rui-ping HuoXiang ZhangCai-feng Zhang Original Research 22 October 2019 Pages: 541 - 546
Single-ion magnet behavior of two pentacoordinate CoII complexes with a pincer ligand 2,6-bis(imidazo[1,5-a] pyridin-3-yl)pyridine Yanfeng CuiYu GeYaping Dong Original Research 24 October 2019 Pages: 547 - 555
Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulations Murtala A. EjalonibuAhmed A. ElrashedyNdumiso N. Mhlongo Original Research 28 October 2019 Pages: 557 - 571
Quantitative structure-activity relationship models for bitter-tasting tripeptides based on integrated descriptors Fangfang WangBo Zhou Original Research 31 October 2019 Pages: 573 - 583
Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalysts Mansoureh RakhshanipourHossein Sabet-SarvestaniHossein Eshghi Original Research 06 November 2019 Pages: 585 - 598
Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriens Sandra M. B. CastanedaElson S. AlvarengaLuciano M. Guimaraes Original Research 07 November 2019 Pages: 599 - 607
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 effects Flávio O. Sanches-NetoNayara D. CoutinhoValter H. Carvalho-Silva Original Research 07 November 2019 Pages: 609 - 617
New insights in the opening mechanism of the heart-type fatty acid binding protein in its apo form (apo-FABP3) Erika Antúnez-ArgüellesEdson Robles-Gómez Original Research 12 November 2019 Pages: 619 - 629
Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors Z. El AdnaniM. McharfiK. M. Emran Original Research 18 November 2019 Pages: 631 - 645
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 mixture Yebai ShiLiangfei BaiXin Ju Original Research 18 November 2019 Pages: 647 - 655
New theoretical insights on tautomerism of hyperforin—a prenylated phloroglucinol derivative which may be responsible for St. John’s wort ( Hypericum perforatum ) antidepressant activity Wojciech P. OziminskiAgata Wójtowicz Original Research Open access 22 November 2019 Pages: 657 - 666
Gas standards in gas electron diffraction: accurate molecular structures of CO2 and CCl4 Yury V. VishnevskiySebastian BlomeyerChristian G. Reuter Original Research 22 November 2019 Pages: 667 - 677
Effect of axial ligands on the mechanisms of action of Ru(III) complexes structurally similar to NAMI-A: a DFT study Pramod Kumar ShahP. K. Shukla Original Research 25 November 2019 Pages: 679 - 689
Cell cycle inhibition, apoptosis, and molecular docking studies of the novel anticancer bioactive 1,2,4-triazole derivatives Javad GhanaatMohammad A. KhalilzadehRajender S. Varma Original Research 25 November 2019 Pages: 691 - 699
Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations Faezeh FarsiniaMaryam DehestaniMehdi Molaei Original Research 26 November 2019 Pages: 701 - 708
Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation R. BhuvaneswariV. NagarajanR. Chandiramouli Original Research 27 November 2019 Pages: 709 - 717
•OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analyses Jacqueline BergèsDominik DominChantal Houée-Levin Original Research 28 November 2019 Pages: 719 - 730
Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory Maciej BaradynArtur Ratkiewicz Original Research 03 December 2019 Pages: 731 - 746
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 complexes Sabereh Parvizi MoghadamMarziyeh MohammadiReza Behjatmanesh-Ardakani Original Research 03 December 2019 Pages: 747 - 754
The transmission of electronic substituent effects along the polyene chain: evaluation of through-bond and through-space contributions Nina Sadlej-Sosnowska Original Research 05 December 2019 Pages: 755 - 761
Reaction of HSSS. radical with guanine and formation of 8-thioguanine: a computational study Leyla MohammadkhaniMajid M. HeraviMaryam Anafcheh Original Research 05 December 2019 Pages: 763 - 768
Identification of dual site inhibitors of tankyrase through virtual screening of protein-ligand interaction fingerprint (PLIF)–derived pharmacophore models, molecular dynamics, and ADMET studies Manoj G. DamaleRajesh PatilJaiprakash Sangshetti Original Research 05 December 2019 Pages: 769 - 779
The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study H. R. Abd El-MageedF. M. MustafaMahmoud K. Abdel-Latif Original Research 06 December 2019 Pages: 781 - 793
Structural and electronic properties of adsorbed nucleobases on pristine and Al-doped coronene in absence and presence of external electric fields: a computational study Tooba AfshariMohsen Mohsennia Original Research 09 December 2019 Pages: 795 - 807
Computational study of [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complex Hossein ShiraniHassan Sabzyan Original Research 11 December 2019 Pages: 809 - 821
Flat or angular? The impact of the nitrogen atom hybridization on the docking results for arylpiperazine derivatives as an example Katarzyna RzęsikowskaMateusz JabłońskiJustyna Kalinowska-Tłuścik Original Research 11 December 2019 Pages: 823 - 829
The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators Manisha NimbhalKiran BagriAshwani Kumar Original Research 11 December 2019 Pages: 831 - 839
Interplay of thermochemistry and Structural Chemistry, the journal (volume 30, 2019, issues 1–2) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 27 January 2020 Pages: 841 - 850