Paradigms and paradoxes: Hess’ law and the thermodynamic validity of Jolly’s method for estimating bond dissociation energies Drew Z. SperaJoel F. Liebman Original Research 28 September 2018 Pages: 1589 - 1591
Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V) Ravinder KondaElby TitusAjay Chaudhari Original Research 04 June 2018 Pages: 1593 - 1599
Theoretical study on the fluorination of benzene with N-Fluoropyridinium salts in acetonitrile solution Xia DuHui ZhangZesheng Li Original Research 06 June 2018 Pages: 1601 - 1607
Investigation of indirubin derivatives: a combination of 3D-QSAR, molecular docking, and ADMET towards the design of new DRAK2 inhibitors Adnane AouidateAdib GhalebTahar Lakhlifi Original Research 14 June 2018 Pages: 1609 - 1622
Influence of the heteroatom on the structure, bonding and ring strain of a series of three-membered rings containing a second, third, fourth and fifth row elements: a theoretical investigation Angel H. Romero Original Research 15 June 2018 Pages: 1623 - 1636
Combining ligand-based and structure-based drug design approaches to study the structure-activity relationships of a β-carboline derivative series T. AkabliH. ToufikF. Lamchouri Original Research 19 June 2018 Pages: 1637 - 1645
Structures of the phosphinidene germylenoid HP=GeLiF and its cycloaddition reaction with ethylene Bingfei YanTangmi YuanJianbo Cheng Review Article 19 June 2018 Pages: 1647 - 1653
A theoretical prediction about harnessing ESPT process for HBO derivatives Xuemei LuYuchuan ZhaiMeixia Zhang Original Research 20 June 2018 Pages: 1655 - 1661
Conformational analysis of ticagrelor: effect of noncovalent interaction on conformational population Qiangwen FanHongbo TanHong Yan Original Research 29 June 2018 Pages: 1663 - 1670
Crystal structures and anti-breast cancer activities of two new coordination polymers [Co2(bpdc)2(bibt)1.5](H2O)2 and [Gd(bpdc)2(Hbpp)](H2O)3 Jian-Heng PengXiao-Lin WangHong-Yuan Li Original Research 30 June 2018 Pages: 1671 - 1675
Synthesis, characterization, pharmacological, molecular modeling and antimicrobial activity evaluation of novel isomer quinoline derivatives S. MurugavelS. SundramoorthyP. Pavan Original Research 02 July 2018 Pages: 1677 - 1695
Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency Shawnta D. WoodsWojciech KolodziejczykGlake A. Hill Original Research 05 October 2018 Pages: 1697 - 1707
A mechanistic MEDT study of the competitive catalysed [4+2] and [2+2] cycloaddition reactions between 1-methyl-1-phenylallene and methyl acrylate: the role of Lewis acid on the mechanism and selectivity Leila BaramaBrahim BayoudAbdelhafid Djerourou Original Research 03 July 2018 Pages: 1709 - 1721
Complexation reactions, electronic properties, and reactivity descriptors of cysteamine-based ligands in aqueous solution: a PCM/DFT study Nuttawisit YasarawanKhajadpai Thipyapong Original Research 03 July 2018 Pages: 1723 - 1737
Synthesis, structural phase transition, and characterization of potassium hydrogen bis-dichloroacetate Shi-Geng LiBai-Hua LongXiang Xiong Original Research 04 July 2018 Pages: 1739 - 1744
The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation Mahdiyeh BamdadHossein FarrokhpourMahmud Ashrafizaadeh Original Research 14 July 2018 Pages: 1745 - 1751
Discovery and design of new PI3K inhibitors through pharmacophore-based virtual screening, molecular docking, and binding free energy analysis Saikiran Reddy PeddiSree Kanth SivanVijjulatha Manga Original Research 18 July 2018 Pages: 1753 - 1766
Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole Qiaoli ZhangGuang YangJinfeng Zhao Original Research 19 July 2018 Pages: 1767 - 1773
DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole] S. GopalakrishnanS. VijayakumarR. Shankar Original Research 23 July 2018 Pages: 1775 - 1796
Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state Božidar ČobeljićAndrej PevecKatarina Anđelković Original Research 23 July 2018 Pages: 1797 - 1806
Functionalized single-walled carbon nanotube for ketamine sensing: DFT and MD studies Rahele ZhianiIman RazavipanahShokufe Emrani Original Research 23 July 2018 Pages: 1807 - 1815
Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds Yusheng WangGuang YangDapeng Yang Original Research 23 July 2018 Pages: 1817 - 1823
Coordination of N2 ligands to lanthanum: the complexes La (N2)1–8 Attila Kovács Original Research Open access 11 September 2018 Pages: 1825 - 1837
Chemometric outlook on correlations between retention parameters of polar and semipolar HPLC columns and physicochemical characteristics of ampholytic substances of biological and pharmaceutical relevance Urszula JudyckaKarolina JagielloTomasz Puzyn Original Research Open access 23 August 2018 Pages: 1839 - 1844
Fluorine-functionalized nanoporous graphene as an effective membrane for water desalination Roghayeh JafarzadehJafar AzamatHamid Erfan-Niya Original Research 23 July 2018 Pages: 1845 - 1852
Electronic and optical properties of edge modified peritetracene: a DFT study Sangavi ShanmugamSanthanamoorthi NachimuthuVijayakumar Subramaniam Original Research 24 July 2018 Pages: 1853 - 1865
Synthesis and crystal structure of a meloxicam co-crystal with benzoic acid Christian TantardiniSergey G. ArkipovElena V. Boldyreva Original Research 25 July 2018 Pages: 1867 - 1874
A seed-based structural model for constructing rhombic quasilattice with 7-fold symmetry Rima Ajlouni Original Research 27 July 2018 Pages: 1875 - 1883
Fabrication of a microporous Dy(III)-organic framework with polar channels for 5-Fu (fluorouracil) delivery and inhibiting human brain tumor cells Lei ChenHuimin YuYanli Du Original Research 27 July 2018 Pages: 1885 - 1891
Gas-sensing properties of armchair silicene nanoribbons towards carbon-based gases with single-molecule resolution Gurleen Kaur WaliaDeep Kamal Kaur Randhawa Original Research 30 July 2018 Pages: 1893 - 1902
Solid-state structure by X-ray and 13C CP/MAS NMR of new 6-acetyl-8-bromo-5-O-alkylamino-4,7-dimethylcoumarins Kinga OstrowskaDorota MaciejewskaŁukasz Dobrzycki Original Research 31 July 2018 Pages: 1903 - 1915