Correction to: Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics Juan DangQingzhu Zhang Correction 02 February 2019 Article: 53
Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj Utpal Sarkar Editorial 02 February 2019 Article: 52
Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan Hong-Wei XiSiti Zubaidah Binte Mohammad MazianKok Hwa Lim Original Paper 01 February 2019 Article: 51
Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells Usman AliAyesha JavedAli Raza Original Paper 31 January 2019 Article: 50
3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations Hossein Riasat HaramiMorteza Asghari Original Paper 30 January 2019 Article: 49
Correlation between molecular acidity (pKa) and vibrational spectroscopy Niraj VermaYunwen TaoElfi Kraka Original Paper 30 January 2019 Article: 48
Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy Naveen KosarKhurshid AyubTariq Mahmood Original Paper 28 January 2019 Article: 47
Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study Reza GhoreishiMajid Kia Original Paper 28 January 2019 Article: 46
Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study Shahbaz AhmadElisabeth A. BerryMichael Bühl Original Paper Open access 25 January 2019 Article: 45
Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I) Ponnadurai RamasamiThomas A. Ford Original Paper 24 January 2019 Article: 44
Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) by OH and NO3 radicals and Cl atoms: a DFT approach Subrata PaulNand Kishor GourRamesh Chandra Deka Original Paper 24 January 2019 Article: 43
New types of organic semiconductors based on diketopyrrolopyrroles and 2,1,3-benzochalcogenadiazoles: a computational study Gautomi GogoiSmruti R. SahooSagar Sharma Original Paper 23 January 2019 Article: 42
How to design potent and selective DYRK1B inhibitors? Molecular modeling study Agnieszka Szamborska-GburEwelina RutkowskaMarcin Król Original Paper 23 January 2019 Article: 41
The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs Ying HanDejie Li Original Paper 21 January 2019 Article: 40
Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons Johannes TrägDirk Zahn Original Paper 18 January 2019 Article: 39
Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides A. Z. de OliveiraI. B. FerreiraP. A. Fantin Original Paper 15 January 2019 Article: 38
Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers Danyil HuraskinAnselm H. C. Horn Original Paper 12 January 2019 Article: 37
Theoretical studies on a new series of 1,2,3,4-tetrazine 1,3-dioxide annulation with an imidazole ring or oxazole ring Chunmei ZhengTianyi WangMingzhu Xia Original Paper 10 January 2019 Article: 36
Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination Sergey V. PanteleevArtëm E. MasunovSubith S. Vasu Original Paper 10 January 2019 Article: 35
Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study Rogério J. CostaElton A. S. CastroJoão B. L. Martins Original Paper 09 January 2019 Article: 34
Diels-Alder reactivities of cycloalkenediones with tetrazine Brian J. LevandowskiTrevor A. HamlinK. N. Houk Original Paper 09 January 2019 Article: 33
Proton disorder and elasticity of hexagonal ice and gas hydrates Sergey V. GudkovskikhMikhail V. Kirov Original Paper 08 January 2019 Article: 32
Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading Linyuan WangKai ZhongHua Xu Original Paper 07 January 2019 Article: 31
Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion Chan ZouChunbo Wang Original Paper 07 January 2019 Article: 30
Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors Wiktoria JedwabnyEdyta Dyguda-Kazimierowicz Original Paper Open access 07 January 2019 Article: 29