A molecular modeling study of combretastatin-like chalcones as anticancer agents using PLS, ANN and consensus models Célio Fernando LipinskiAline Alves OliveiraAlbérico Borges Ferreira da Silva Original Research 22 February 2018 Pages: 957 - 965
Highly efficient organic indolocarbazole dye in different acceptor units for optoelectronic applications—a first principle study Arunkumar AmmasiAnbarasan Ponnusamy Munusamy Original Research 17 February 2018 Pages: 967 - 976
A new zinc coordination polymer constructed from 4-[(8-hydroxy-5-quinolinyl)azo]-benzenesulfonic acid: synthesis, structure, and photoelectrical property Ya-Nan LuoHui-Ying JiangXiao-Yang Yu Original Research 01 February 2018 Pages: 977 - 982
Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective Saadullah G. AzizOsman I. OsmanRifaat H. Hilal Original Research 25 January 2018 Pages: 983 - 997
Multiple-receptor conformation docking, dock pose clustering, and 3D QSAR-driven approaches exploring new HIV-1 RT inhibitors Saikiran Reddy PeddiNihaya Abdulsattear MohammedVijjulatha Manga Original Research 05 February 2018 Pages: 999 - 1012
Four supramolecular transition metal(II) complexes based on triazole-benzoic acid derivatives: crystal structure, Hirshfeld surface analysis, and spectroscopic and thermal properties Da-Wei WangTao WangQi-Hua Zhao Original Research 13 February 2018 Pages: 1013 - 1023
The cyclization mechanism of cis DAA-DAA dipeptide: an ab initio study Sylwia Freza Original Research 06 February 2018 Pages: 1025 - 1029
Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET Adnane AouidateAdib GhalebTahar Lakhlifi Original Research 08 February 2018 Pages: 1031 - 1043
Computational study on the mechanisms and kinetics of the CH2=CHCH2I with OH reaction Yunju ZhangRuojing SongRongshun Wang Original Research 17 February 2018 Pages: 1045 - 1055
A comprehensive theoretical study of conformational analysis, intramolecular hydrogen bond, π-electron delocalization, and tautomeric preferences in 2-selenoformyl-3-thioxo-propionaldehyde Ramin RafatAlireza Nowroozi Original Research 20 February 2018 Pages: 1057 - 1065
A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals Wang AihuaLu YangZhang Hui Original Research 10 February 2018 Pages: 1067 - 1075
Space-group multiplicities of polymorphs of inorganic compounds and lattice enthalpies D. N. PetrovB. M. Angelov Original Research 10 February 2018 Pages: 1077 - 1084
DFT study of the infrared and Raman spectra of photochromic Fulgide; 3-Dicyclopropylmethylene-4-E-[1-(2,5-dimethyl-3-furyl)ethylidene]-5-(4-nitrophenylcyanomethylenetetrahydrofuran-2-one Ahmed M. AbuelelaFaisal A. AlodailOleg V. Prezhdo Original Research 24 February 2018 Pages: 1085 - 1094
Identification of molecular fingerprints of phenylindole derivatives as cytotoxic agents: a multi-QSAR approach Ruchi GaikwadSk. Abdul AminShovanlal Gayen Original Research 23 February 2018 Pages: 1095 - 1107
A theoretical characterization of reactions of HOOO radical with guanine: formation of 8-oxoguanine Kanika BhattacharjeeP. K. Shukla Original Research 22 February 2018 Pages: 1109 - 1118
Prediction of density of energetic cocrystals based on QSPR modeling using artificial neural network M. FathollahiH. Sajady Original Research 20 March 2018 Pages: 1119 - 1128
Theoretical investigation on cyclohexane dehydrogenation catalyzed by V2+ in gas-phase Yong-Ning YuanShi-Fang XinZhi-Yuan Geng Original Research 08 March 2018 Pages: 1129 - 1137
In silico analysis of a few dietary phytochemicals as potential tumor chemo-sensitizers Reza MamizadehZahra HosseinzadehAli Ramazani Original Research 21 March 2018 Pages: 1139 - 1151
Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides Pavle MocilacMark FarrellJohn F. Gallagher Original Research 10 March 2018 Pages: 1153 - 1164
Analysis of the structures, energetics, and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent: a detailed computational approach Rabeeh KhorramHeidar RaissiMahnaz Shahabi Original Research 20 March 2018 Pages: 1165 - 1174
Exploration of structural and physicochemical properties of small molecules to inhibit NMDA functionality Tabassum HossainArup MukherjeeAchintya Saha Original Research 20 March 2018 Pages: 1175 - 1187
Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study A. MielcarekA. WiśniewskaA. Dołęga Original Research Open access 03 April 2018 Pages: 1189 - 1200
How far the substituent effects in disubstituted cyclohexa-1,3-diene derivatives differ from those in bicyclo[2.2.2]octane and benzene? Halina SzatylowiczAnna JezuitaTadeusz M. Krygowski Original Research Open access 09 June 2018 Pages: 1201 - 1212
Use of quasi-SMILES to model biological activity of “micelle–polymer” samples Andrey A. ToropovAlla P. ToropovaMario Salmona Original Research 02 May 2018 Pages: 1213 - 1223
To turn the tide in the Soviet scientific instrumentation: in memoriam Erlen I. Fedin (1926–2009) Vasily V. PtushenkoIlya P. Amiton Original Research 10 May 2018 Pages: 1225 - 1234
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 3–4) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 14 June 2018 Pages: 1235 - 1245