From clusters to crystals: scale chemistry of intermetallics Vladimir Ya. ShevchenkoInna V. MedrishVladislav A. Blatov Review Article 17 October 2019 Pages: 2015 - 2027
Theoretical studies of conformational analysis and intramolecular dynamic phenomena Ibon AlkortaJosé Elguero Review Article 06 September 2019 Pages: 2029 - 2055
Small atomic clusters: quantum chemical research of isomeric composition and physical properties Alexander S. SharipovBoris I. Loukhovitski Review Article 14 October 2019 Pages: 2057 - 2084
Evaluation method of steric shielding effect around nitroxide radical reaction center based on molecular volume within a virtual ball Jun NaganumaYudai YamazakiHiroaki Gotoh Original Research 22 April 2019 Pages: 2085 - 2092
3D-QSAR (CoMFA, CoMSIA, HQSAR and topomer CoMFA), MD simulations and molecular docking studies on purinylpyridine derivatives as B-Raf inhibitors for the treatment of melanoma cancer Jaydeepsinh ChavdaHardik Bhatt Original Research 22 April 2019 Pages: 2093 - 2107
Structure, stability and reactivity of neutral bimetallic manganese oxide clusters with CO and NO—a DFT study Suresh SampathkumarVijayakumar SubramaniamSelvarengan Paranthaman Original Research 25 April 2019 Pages: 2109 - 2122
Structure-based virtual screening to identify inhibitors against Staphylococcus aureus MurD enzyme Mohammed Afzal AzamSrikanth Jupudi Original Research 25 April 2019 Pages: 2123 - 2133
Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation Suphawarat PhalinyotChanukorn TabtimsaiBanchob Wanno Original Research 25 April 2019 Pages: 2135 - 2149
Nitrogen substitution effect on hydrogen adsorption properties of Ti-decorated benzene Priyanka TavhareAjay Chaudhari Original Research 25 April 2019 Pages: 2151 - 2158
The conformation of biliverdin in dimethyl sulfoxide: implications for the coordination with copper Milena S. DimitrijevićMilan ŽižićIvan Spasojević Original Research 20 May 2019 Pages: 2159 - 2166
Exploring the transfer of hydrogen atom from kaempferol-based compounds to hydroxyl radical at ground state using PCM-DFT approach Khajadpai ThipyapongNuttawisit Yasarawan Original Research 03 May 2019 Pages: 2167 - 2180
Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond Michal MichalskiAgnieszka J. GordonSlawomir Berski Original Research Open access 20 August 2019 Pages: 2181 - 2189
Probing non-covalent interactions of phosphine and arsine derivatives: an energy decomposition analysis using localized molecular orbitals Bilal Ahmad ShiekhDamanjit KaurRajinder Kaur Original Research 07 May 2019 Pages: 2191 - 2204
Halogen bonds in N-bromosuccinimide and other N-halosuccinimides Pakorn BovonsombatSamantha StoneFrancesco Caruso Original Research 07 May 2019 Pages: 2205 - 2215
Vacuum ultraviolet absorbance of alkanes: an experimental and theoretical investigation James X. MaoPeter KrollKevin A. Schug Original Research 16 August 2019 Pages: 2217 - 2224
Structural correlation and computational quantum chemical explorations of two 1,2,3-triazolyl-methoxypyridine derivatives as CYP51 antifungal inhibitors C. RavikumarS. Murugavel Original Research 07 May 2019 Pages: 2225 - 2243
Anomeric effect in pyranose-ring derivatives containing carbon, silicon, and germanium as anomeric centers: an ab initio systematic study P. G. Rodríguez OrtegaM. MontejoJ. J. López González Original Research 07 May 2019 Pages: 2245 - 2255
Crystal structures and biological activity of homologated (N)-n-alkylammonium salts of 2-bromo-3-oxido-1,4-naphthoquinone Dinkar ChoudhariDebamitra ChakravartySunita Salunke-Gawali Original Research 10 May 2019 Pages: 2257 - 2270
The reaction mechanism study on the decarbonylation of 2-methyl-2-propenal assisted by hydrogen chloride, water, or sulfur acid Benni DuWeichao Zhang Original Research 11 May 2019 Pages: 2271 - 2277
A surface-stacking structural model for icosahedral quasicrystals Rima Ajlouni Original Research 14 August 2019 Pages: 2279 - 2288
Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand Hadi KargarVajiheh TorabiMuhammad Nawaz Tahir Original Research 14 May 2019 Pages: 2289 - 2299
Relationship between electronic structures and antiplasmodial activities of xanthone derivatives: a 2D-QSAR approach Gaston A. KpotinAffoué Lucie BédéMichael Badawi Original Research 24 May 2019 Pages: 2301 - 2310
Diarylthiazole and diarylimidazole selective COX-1 inhibitor analysis through pharmacophore modeling, virtual screening, and DFT-based approaches Luminita CrisanAna BorotaLiliana Pacureanu Original Research 30 August 2019 Pages: 2311 - 2326
Cytotoxicity of doxorubicin conjugated with C60 fullerene. Structural and in vitro studies Kamila ButowskaWitold KozakJanusz Rak Original Research Open access 22 October 2019 Pages: 2327 - 2338
Coordination and ligands’ effects in trinuclear [Pd3(COT)2(L)]2+ (L = H2O, CO, N2, HCN, HNC, NH3, PH3, PCl3, PF3, CS, CH2) sandwich complexes of cyclooctatetraene: theoretical investigation Akila BenmachicheBachir Zouchoune Original Research 27 May 2019 Pages: 2339 - 2346
Molecular docking and receptor-based QASR studies on pyrimidine derivatives as potential phosphodiesterase 10A inhibitors Elham Gholami RostamiMohammad Hossein Fatemi Original Research 30 May 2019 Pages: 2347 - 2368
Theoretical calculations of a porous coordination polymer formed by isonicotinylhydrazine, 1,4-benzenedicarboxylic and Co2+: electronic properties, lithium doping, and H2 adsorption studies Filipe Barra De AlmeidaHeitor Avelino De AbreuRenata Diniz Original Research 03 June 2019 Pages: 2369 - 2377
Biological activity of some ACAT inhibitors in the light of DFT-based quantum descriptors Sutapa Mondal RoyBhumika K. SharmaDebesh R. Roy Original Research 03 June 2019 Pages: 2379 - 2387
Exploring chelating features of simple diacid chelates with Hg(II), Cd(II), and Pb(II) ions: theoretical study by density functional theory Amer A. G. Al Abdel Hamid Original Research 03 June 2019 Pages: 2389 - 2399
Dinitromethyl, fluorodinitromethyl derivatives of RDX and HMX as high energy density materials: a computational study He LinQing ZhuHong-Zhen Li Original Research 06 June 2019 Pages: 2401 - 2408
Regulating PdC3/PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2) Jiao LvLing WangXiaoyan Li Original Research 15 June 2019 Pages: 2409 - 2417
Exploration of H2S capture by alkanolamines Xue SongYingming ZhangHailiang Zhao Original Research 15 June 2019 Pages: 2419 - 2428
Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease Priyanka DeDhananjay BhattacharyyaKunal Roy Original Research 19 June 2019 Pages: 2429 - 2445
Water-induced isomerism of salicylaldehyde and 2-acetylpyridine mono- and bis-(thiocarbohydrazones) improves the antioxidant activity: spectroscopic and DFT study Mohamed H. AssalehAleksandra R. BožićIlija N. Cvijetić Original Research 19 June 2019 Pages: 2447 - 2457