Paradoxes and paradigms: observations on pyrohydrolysis, oxygen bomb combustion, and alkaline carbonate fusion, most frequently used decomposition methods for subsequent determination of fluorine and accompanying thermochemistry Dona PavlovićMaja Ponikvar-SvetJoel F. Liebman Original Research 30 June 2018 Pages: 1247 - 1254
Mutual interplay between pnicogen–π and tetrel bond in PF3⊥X–Pyr…SiH3CN complexes: NMR, SAPT, AIM, NBO, and MEP analysis Alireza Gholipour Original Research 04 April 2018 Pages: 1255 - 1263
Theoretical study of ferulic acid dimer derivatives: bond dissociation enthalpy, spin density, and HOMO-LUMO analysis Luis Hernández-GarcíaJacinto Sandoval-LiraMario Sanchez Original Research 20 April 2018 Pages: 1265 - 1272
Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster Wen-Qi ChenMin FuBai-Ru Yu Original Research 24 April 2018 Pages: 1273 - 1285
Classical and 3D QSAR studies of larvicidal monoterpenes against Aedes aegypti: new molecular insights for the rational design of more active compounds Ieda Maria dos SantosJoão Pedro Gomes AgraEdilson Beserra de Alencar Filho Original Research 26 April 2018 Pages: 1287 - 1297
Thiozonation and thiozonolysis of triatomic sulfur (S3) on the C70 fullerene: a DFT study Maryam AnafchehFereshteh NaderiMansour Zahedi Original Research 01 May 2018 Pages: 1299 - 1306
Electronic structure and energy decomposition of binuclear transition metal complexes containing β-diketiminate and imido ligands: spin state and metal’s nature effects Abdallah ZaiterBachir Zouchoune Original Research 01 May 2018 Pages: 1307 - 1320
Interaction of volatile organic compounds (VOCs) emitted from banana on stanene nanosheet—a first-principles studies V. NagarajanR. Chandiramouli Original Research 02 May 2018 Pages: 1321 - 1332
Methylation of DNA bases by methyl free radicals: mechanism of formation of C8-methylguanine Swarnadeep BiswasPramod Kumar ShahP. K. Shukla Original Research 03 May 2018 Pages: 1333 - 1340
Theoretical study on the substituent effect of halogen atom at different position of 7-azaindole-water derivatives: relative stability and excited-state proton-transfer mechanism Jiacheng YiHua Fang Original Research 03 May 2018 Pages: 1341 - 1350
Cyclic peptide nanocapsule as ion carrier for halides: a theoretical survey Alireza Najafi ChermahiniHossein FarrokhpourHossein A. Dabbagh Original Research 03 May 2018 Pages: 1351 - 1357
Theoretical study of mechanism and kinetics for the reaction of hydroxyl radical with 2′-deoxycytidine Wei YaoXinbo MaLiping Zhou Original Research 11 May 2018 Pages: 1359 - 1366
Molecular features of thymidine analogues governing the activity of human thymidine kinase Karolina JagielloSamanta MakuratTomasz Puzyn Original Research Open access 11 May 2018 Pages: 1367 - 1374
Role of forcefield in density prediction for CHNO explosives Vikas D. GhuleAyushi Nirwan Original Research 11 May 2018 Pages: 1375 - 1382
Analysis of the aromaticity in extended systems formed from isoelectronic Al42− and C42+ aromatic clusters Rafael IslasDiego P. OyarzúnPlinio Cantero-López Original Research 15 May 2018 Pages: 1383 - 1395
Modeling protein-protein interactions through alanine-amide hydrogen bonds Geetanjali ChopraDamanjit KaurNeha Chopra Original Research 19 May 2018 Pages: 1397 - 1415
Evaluation of effect of functionalized gold nanoparticles with a partial negative charge on stability of DNA molecule: a study of molecular dynamics simulation Izanloo C. Original Research 26 May 2018 Pages: 1417 - 1425
Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug Morteza VatanparastZahra Shariatinia Original Research 29 May 2018 Pages: 1427 - 1448
Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+ Pei-Pei ZhaoYong-Cheng WangYang Sheng Original Research 30 May 2018 Pages: 1449 - 1456
Molecular design and property prediction of a series of novel cyclotetramethylene tetranitramine derivatives as high energy density compounds Simin ZhuDong XiangWeihua Zhu Original Research 05 June 2018 Pages: 1457 - 1463
A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases Farshad ShiriMohammadsaleh NorouzibazazAvat (Arman) Taherpour Original Research 07 June 2018 Pages: 1465 - 1474
Crystal structures of mono- and binuclear neodymium diarylphosphate complexes and their catalytic activity in 1,3-diene polymerization Mikhail E. MinyaevSof′ya A. KorchaginaIlya E. Nifant′ev Original Research 07 June 2018 Pages: 1475 - 1487
Solution equilibria of aromatic dinitroso compounds: a combined NMR and DFT study Igor RončevićPetar BibulićIvana Biljan Original Research 08 June 2018 Pages: 1489 - 1497
Reactions of aldehyde with collagen: a DFT study Yunqiao DingJunying LiJingui Wang Original Research 09 June 2018 Pages: 1499 - 1510
A theoretical investigation on the mechanism of cycloaddition reactions of fulvenes with tetrazine and diazacyclopentadienone derivatives Mina HaghdadiMina AlashtiHassan Ghasemnejad Bosra Original Research 14 June 2018 Pages: 1511 - 1523
Analysis of supramolecular interactions in alendroniate alkali metal salts: synthesis, structure, and properties of novel sodium alendronate polymorph Waldemar ManiukiewiczJoanna BojarskaLesław Sieroń Original Research Open access 14 June 2018 Pages: 1525 - 1531
The conformation of epinephrine in polar solvents: an NMR study Jelena KoraćNina TodorovićIvan Spasojević Original Research 14 June 2018 Pages: 1533 - 1541
DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters O. V. MikhailovD. V. Chachkov Original Research 06 July 2018 Pages: 1543 - 1549
A variable temperature 1H NMR and DFT study of procyanidin B2 conformational interchange S. J. O’KennedyA. de VilliersW. J. Gerber Original Research 14 July 2018 Pages: 1551 - 1564
Two distinct structures of the sandwich complex of scytonemin with iron and their relevance to astrobiology Tereza VarnaliBuğra Gören Original Research 19 July 2018 Pages: 1565 - 1572
Small ternary AlnBmHl clusters: DFT analysis of structure and properties Boris I. LoukhovitskiAlexander S. Sharipov Original Research 24 July 2018 Pages: 1573 - 1588