In celebration of 30 years of Structural Chemistry: launching a series of prefatory reviews Istvan Hargittai Editorial 25 April 2019 Pages: 1117 - 1117
Forty years of progress in the study of the hydrogen bond Steve Scheiner Review Article 03 June 2019 Pages: 1119 - 1128
On pyrylium cations, molecular graphs, topological indices for QSAR, and various other structural problems Alexandru T. Balaban Review Article 10 May 2019 Pages: 1129 - 1139
Pnicogen and tetrel bonds—tetrahedral Lewis acid centres Sławomir J. Grabowski Review Article 25 May 2019 Pages: 1141 - 1152
A look at bonds and bonding Peter PolitzerJane S. Murray Original Research 21 June 2019 Pages: 1153 - 1157
Discovery of novel chemotypes for competitive AMPA receptor antagonists as potential antiepileptic agents through structure-based virtual screening of natural products library Pakhuri MehtaShubham SrivastavaRuchi Malik Original Research 07 January 2019 Pages: 1159 - 1172
Theoretical study on the [4+2] cycloaddition of 1,3-dimethylindole with 2,6-dimethylquinone Mousa Soleymani Original Research 08 January 2019 Pages: 1173 - 1184
Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA–topoisomerase I poisons Upasana IssarRicha AroraRita Kakkar Original Research 08 January 2019 Pages: 1185 - 1201
Theoretical study of the substituent effect of hydroxy group on tandem Cope rearrangement and [2 + 2] cycloaddition in cis-1,2-diethynylcyclopropane and its mono-hetero analogues Manjinder KourNivedita SharmaRaj K. Bansal Original Research 10 January 2019 Pages: 1203 - 1210
Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge Yao-Dong SongQian-Ting Wang Original Research 10 January 2019 Pages: 1211 - 1219
Formation of stable ionized complexes between coinage metal containing superhalogens and moderately reactive molecules: a DFT approach Subhendu SarkarTamalika AshAbhijit K. Das Original Research 12 January 2019 Pages: 1221 - 1231
Migrating simulation of novel high-energy SMX-based propellants based on molecular dynamics Ke WangNing LiuWei-qiang Pang Review Article 12 January 2019 Pages: 1233 - 1241
The first-principle studies of the elastic, electronic, and vibrational properties of L-alanine Tigran L. PrazyanYurii N. Zhuravlev Original Research 15 January 2019 Pages: 1243 - 1255
Improving protein secondary structure prediction: the evolutionary optimized classification algorithms Cyrus Ahmadi ToussiJavad Haddadnia Original Research 17 January 2019 Pages: 1257 - 1266
Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method Marcin StachowiakMaria Barysz Original Research Open access 02 May 2019 Pages: 1267 - 1275
Structural and electronic properties of adsorbed nucleobases on Si-doped hexagonal boron nitride nanoflake: a computational study Bahar BorhaniMohsen MohsenniaMehdi Shakourian-Fard Original Research 21 January 2019 Pages: 1277 - 1287
Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method O. V. MikhailovD. V. Chachkov Original Research 22 January 2019 Pages: 1289 - 1299
Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn) Lijuan WangXiaoyan LiXueying Zhang Original Research 22 January 2019 Pages: 1301 - 1313
A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium Saba HadidiFarshad ShiriMohammadsaleh Norouzibazaz Original Research 22 January 2019 Pages: 1315 - 1321
In silico targeting PAD4 for the treatment of rheumatoid arthritis Mehul N. SoniSivakumar Prasanth KumarHimanshu A. Pandya Original Research 25 January 2019 Pages: 1323 - 1334
Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules Zhongbo WangBeichen ShiZhifei Zhang Original Research 28 January 2019 Pages: 1335 - 1341
Ellagitannin derivatives and some conjugated metabolites: aqueous-DMSO proton affinities and acidity constants Asiyeh ShahrakiAli Ebrahimi Original Research 29 January 2019 Pages: 1343 - 1351
Reactivity of the anti-Criegee intermediate of β-pinene with prevalent atmospheric species Ismael A. ElayanMansour H. AlmatarnehJoshua W. Hollett Original Research 30 January 2019 Pages: 1353 - 1364
Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials A. F. Al-HossainyM. Sh. ZorombaFarid I. El-Dossoki Original Research 07 February 2019 Pages: 1365 - 1380
Conjugated prototropic and ring opening rearrangements in Schiff base derivatives of formyl functionalized 2-oxaindane series spiropyran: synthesis, NMR, IR, UV/Vis, and DFT study Igor N. ShcherbakovAntony O. BulanovL. D. Popov Original Research 07 February 2019 Pages: 1381 - 1393
Combined computational and experimental study on the inclusion complexes of β-cyclodextrin with selected food phenolic compounds Tuba SimsekSenay SimsekBakhtiyor Rasulev Original Research 27 May 2019 Pages: 1395 - 1406
The response of electronic and energetic properties of conjugated vs aromatic molecules to an external uniform electric field Nina Sadlej-Sosnowska Original Research Open access 03 May 2019 Pages: 1407 - 1413
Impact of neutral and acidic species on cycloalkenes nucleation Xia ShengXue SongHailiang Zhao Review Article 11 February 2019 Pages: 1415 - 1426
DFT study of response mechanism and selectivity of poly(3,4-ethylenedioxythiophene) towards CO2 and SO2 as gas sensor Joyanta K. SahaMd. Sanwar HossainManik Kumer Ghosh Original Research 12 February 2019 Pages: 1427 - 1436
Theoretical insight to the complexation of some transition metals with cryptand Nasibeh DehghaniBahram Ghalami-ChoobarHamid Dezhampanah Original Research 12 February 2019 Pages: 1437 - 1450
Selective separation of methanol-water mixture using functionalized boron nitride nanosheet membrane: a computer simulation study Jafar Azamat Original Research 12 February 2019 Pages: 1451 - 1457
Tyrosine nitration of human ERK1 introduces an intra-hydrogen bond by molecular dynamics simulations Wu XuYuanya ZhangYingchun Wang Original Research 19 February 2019 Pages: 1459 - 1470
Insights into the key structural features of triazolothienopyrimidines as anti-HIV agents using QSAR, molecular docking, and pharmacophore modeling V. RavichandranK. RohiniK. Sureshkumar Original Research 19 February 2019 Pages: 1471 - 1484
Two Cu(II) coordination polymers based on benzene-1,3,5-tricarboxylate and 1,2,4-triazolide ligands: their crystal structures and application of nanoparticles in anti-esophageal cancer activity evaluation Kaibin ZhuLantao ChenChangfa Qu Original Research 20 February 2019 Pages: 1485 - 1494
Molecular docking, ADME/Tox prediction, and in vitro study of the cell growth inhibitory activity of five β-carboline alkaloids Taoufik AkabliFatima LamchouriHamid Toufik Original Research 02 March 2019 Pages: 1495 - 1504
The story of gas-phase electron diffraction (GED) in Norway Kari Kveseth Original Research 17 April 2019 Pages: 1505 - 1516
Interplay of thermochemistry and Structural Chemistry, the journal (volume 29, 2018, issues 3–4) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 01 June 2019 Pages: 1517 - 1526