Molecular oxides of high-valent actinides Attila Kovács Review Article Open access 29 May 2020 Pages: 1247 - 1271
Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain Ibon AlkortaJosé ElgueroJosep M. Oliva-Enrich Original Research 23 May 2020 Pages: 1273 - 1279
Quantitative structure-property relationship (QSPR) study to predict retention time of polycyclic aromatic hydrocarbons using the random forest and artificial neural network methods Moona EmrarianMahmoud Reza SohrabiFariba Tadayon Original Research 29 January 2020 Pages: 1281 - 1288
Isatin derivatives as DNA minor groove-binding agents: a structural and theoretical study Maritza Maldonado-SantiagoÁngel SantiagoRodrigo Said Razo-Hernández Original Research 31 January 2020 Pages: 1289 - 1307
Preparation and structural studies of manganese polychloride anions in three metal charge states [(II), (III), (IV)]—their stereochemistries Yashiro RojasMarina TadrosseRoger A. Lalancette Original Research 18 May 2020 Pages: 1309 - 1316
Synthesis, characterization, computational and biological studies of nitrothiazole incorporated heterocyclic azo dyes VinodkumarJ. KeshavayyaB. N. Ravi Original Research 06 February 2020 Pages: 1317 - 1329
Theoretical study of the complexes of light-gated corannulene tweezers with fullerene Jose M. Hermida-RamónAna M. Graña Original Research 08 February 2020 Pages: 1331 - 1337
The use of the Klopman index as a new descriptor for pharmacophore analysis on strong aromatase inhibitor flavonoids against estrogen-dependent breast cancer Dilek Şeyma KızılcanBurçin TürkmenoğluYahya Güzel Original Research 11 February 2020 Pages: 1339 - 1351
Joint gas-phase electron diffraction and quantum chemical study of conformational landscape and molecular structure of sulfonamide drug sulfanilamide Inna N. KolesnikovaAnatolii N. RykovIgor F. Shishkov Original Research 05 May 2020 Pages: 1353 - 1362
Computer-aided study of selective flavonoids against chikungunya virus replication using molecular docking and DFT-based approach Waqar HussainAnam AmirNouman Rasool Original Research 14 February 2020 Pages: 1363 - 1374
De-novo design and synthesis of conformationally restricted thiazolidine-2,4-dione analogues: highly selective PPAR-γ agonist in search of anti-diabetic agent Santosh S. ChhajedPooja E. ShindeDebjani Dasgupta Original Research 17 February 2020 Pages: 1375 - 1385
Designing and looking for novel low-sensitivity and high-energy cage derivatives based on the skeleton of nonanitro nonaaza pentadecane framework Raza Ullah KhanWeihua Zhu Original Research 17 February 2020 Pages: 1387 - 1402
Theoretical studies of the paracetamol and phenacetin adsorption on single-wall boron-nitride nanotubes: a DFT and MD investigation Hojjat GhasempourMaryam DehestaniSeyed Mohammad Ali Hosseini Original Research 20 February 2020 Pages: 1403 - 1417
Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations Najmeh KaramoozianMaryam DehestaniReza Behjatmanesh-Ardakani Original Research 19 February 2020 Pages: 1419 - 1428
Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study Sankar GhoraiPulak NaskarPinaki Chaudhury Original Research 19 February 2020 Pages: 1429 - 1439
The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity Andrey A. ToropovAlla P. ToropovaJean Lou Dorne Original Research 04 April 2020 Pages: 1441 - 1448
Overlooked types of layered molecular hydrates over the past decade Alexander BanaruDarya Banaru Original Research 21 April 2020 Pages: 1449 - 1455
Structural studies of 3-tert-butyl-8-(methylchalcogenyl)pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones Sergey M. IvanovValerii F. TravenMikhail E. Minyaev Original Research 08 May 2020 Pages: 1457 - 1470
Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments Wenmin XiaoJie YuRuifa Jin Original Research 21 February 2020 Pages: 1471 - 1479
Combination of radial distribution functions as structural descriptors with ligand-receptor interaction information in the QSAR study of some 4-anilinoquinazoline derivatives as potent EGFR inhibitors Mozhgan BeglariNasser GoudarziZeinab Mozafari Original Research 27 February 2020 Pages: 1481 - 1491
DFT and TDDFT study of chemical reactivity and spectroscopic properties of M(TePh)2 [TMEDA] M=Zn, Cd, and Hg complexes Nour El Houda BensiradjAzeddine DekhiraOurida Ouamerali Original Research 29 February 2020 Pages: 1493 - 1503
Structural insights into the origin of phosphoinositide 3-kinase inhibition Safoura HaririBehnam RastiFereshteh Shiri Original Research 06 March 2020 Pages: 1505 - 1522
Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives Mohammed AarjaneSiham SlassiAmina Amine Original Research 06 March 2020 Pages: 1523 - 1531
Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis Vijayakumar UpparSandeep ChandrashekharappaBasavaraj Padmashali Original Research 17 March 2020 Pages: 1533 - 1543
Harnessing aromaticity and intramolecular hydrogen bonding to tailor organosuperbases by using 2,4,6-cycloheptatriene-1-imine scaffold Maryam GilaniHamid SaeidianZohreh Mirjafary Original Research 23 March 2020 Pages: 1545 - 1551
Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach Mohammad Kia KianiAshraf Sadat GhasemiFatemeh Ravari Original Research 23 March 2020 Pages: 1553 - 1561
Characterization and structural analysis of prophenoloxidase in mud crab Scylla serrata and discovering novel chemical inhibitors through virtual screening Sivakamavalli JeyachandranSelvaraj ChandraboseIhn-Sil Kwak Original Research 23 March 2020 Pages: 1563 - 1584
Drug design of new 5-HT6 antagonists: a QSAR study of arylsulfonamide derivatives Aldineia P. da SilvaRafaela M. de AngeloAlbérico B. F. da Silva Original Research 23 March 2020 Pages: 1585 - 1597
Theoretical study of the structural features and antioxidant potential of 4-thiazolidinones SonamVarun ChahalRita Kakkar Original Research 23 March 2020 Pages: 1599 - 1608
Intermolecular interactions of liquefied petroleum gas—alcohol mixtures with phyllosilicates Amanda PrascsakSantino TimpaniDmitri Kosenkov Original Research 30 March 2020 Pages: 1609 - 1619
Quantitative structure-activity relationship study for prediction of antifungal properties of phenolic compounds Michael AppellYi-Shu TuLijuan C. Wang Original Research 15 May 2020 Pages: 1621 - 1630
Correction to: Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study Rezvan RahimiMohammad Solimannejad Author Correction 17 March 2020 Pages: 1631 - 1632