Charge density studies of an inorganic-organic hybrid p-phenylenediammonium tetrachlorocuprate Roman GajdaKrzysztof Woźniak Original Research 07 June 2017 Pages: 1607 - 1622
Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability Yao-Dong SongLiang WangLi-Ming Wu Original Research 20 February 2017 Pages: 1623 - 1630
Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study Xue LiYanyan ZhuMingsheng Tang Original Research 01 April 2017 Pages: 1631 - 1644
Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB Xiao Jiao WangJi Jun Xiao Original Research 28 February 2017 Pages: 1645 - 1651
Two small molecular propellers and their rotational potential energy surfaces M. Owen Hurst Jr.Ryan C. Fortenberry Original Research 21 March 2017 Pages: 1653 - 1662
An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors Sk. Abdul AminNilanjan AdhikariTarun Jha Original Research 15 March 2017 Pages: 1663 - 1678
Theoretical investigation for the reaction of N2O with CO catalyzed by Pt-Graphene Yongchun TongYongcheng WangQingyun Wang Original Research 28 March 2017 Pages: 1679 - 1685
Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination Hossein TavakolFateme HashemiMohammad Reza Molavian Original Research 15 March 2017 Pages: 1687 - 1695
Strength of Si–H ⋯ B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes Mirosław Jabłoński Original Research Open access 23 March 2017 Pages: 1697 - 1706
Chlorofluorofullerenes (CFFs) Maryam AnafchehFereshteh NaderiMansour Zahedi Original Research 03 April 2017 Pages: 1707 - 1716
A theoretical study on the hydrogen storage properties of planar (AlN)n clusters (n = 3-5) Chen GuoChong Wang Original Research 03 April 2017 Pages: 1717 - 1722
Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes Aleksandra TesmarIwona AnusiewiczLech Chmurzyński Original Research Open access 07 April 2017 Pages: 1723 - 1730
Effect of halogen bonding on supramolecular assembly and photophysical properties of diaryl oxalates Dong-En WuYang-Hui LuoBai-Wang Sun Original Research 17 April 2017 Pages: 1731 - 1742
DFT studies on the acid-catalyzed Curtius reaction: the Schmidt reaction Rita KakkarRitu AroraSheza Zaidi Original Research 03 May 2017 Pages: 1743 - 1756
In silico studies of the magnetic octahedral B6 − cluster—nitric oxide and [B6 −–NO]−–O2 interactions E. Chigo-AnotaM. Salazar VillanuevaM. Castro Original Research 18 April 2017 Pages: 1757 - 1764
Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models Eduardo Chávez-ColoradoVladimir A. Basiuk Original Research 18 April 2017 Pages: 1765 - 1773
Rapid insight into C60 influence on biological functions of proteins A. GiełdońM. M. WittT. Puzyn Original Research Open access 27 April 2017 Pages: 1775 - 1788
DFT study of structural and electronic properties of gallic acid and its anions in gas phase and in aqueous solution Bharti BadhaniRita Kakkar Original Research 11 May 2017 Pages: 1789 - 1802
Exploring the impacts of the vinylogous anomeric effect on the synchronous early and late transition states of the hydrogen molecule elimination reactions of cis-3,6-dihalocyclohexa-1,4-dienes Mahdieh AsgariDavood Nori-Shargh Original Research 02 June 2017 Pages: 1803 - 1814
The effects of single-walled carbon nanotubes (SWCNTs) on the structure and function of human serum albumin (HSA): Molecular docking and molecular dynamics simulation studies Mehdi SahihiGhazal Borhan Original Research 12 May 2017 Pages: 1815 - 1822
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase Gabriel J. BuralliDarío J. R. DuarteNélida M. Peruchena Original Research 27 May 2017 Pages: 1823 - 1830
Computational study on the mechanism and kinetics of Cl-initiated oxidation of ethyl acrylate Shiqing ZhangJianfei SunMaoxia He Original Research 30 May 2017 Pages: 1831 - 1842
Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules Eslam AbroushanAbedien ZabaradstiAhmad Abodolmaleki Original Research 25 May 2017 Pages: 1843 - 1851
Structural characteristics of cyclopentane-modified peptide nucleic acids from molecular dynamics simulations Anna K. Manukyan Original Research 01 June 2017 Pages: 1853 - 1885
Mn@B3N3Si8 +: a stable singlet manganese-doped hetero-atom-mixed silicon fullerene Hung Tan PhamHuyen Thi NguyenMinh Tho Nguyen Original Research 01 June 2017 Pages: 1887 - 1893
Computational studies on the mechanism and selectivity of Al8O12 nanocluster for different elimination reactions Santu BiswasAnup PramanikPranab Sarkar Original Research 09 June 2017 Pages: 1895 - 1906
DFT computational studies, biological and antioxidant activities, and kinetic of thermal decomposition of 1,10-phenanthroline lanthanide complexes Ziyad A. TahaAbdulaziz M. AjlouniHuda Hammad Original Research 15 June 2017 Pages: 1907 - 1918
A theoretical study on the electronic sensitivity of the pristine and Al-doped B24N24 nanoclusters to F2CO and Cl2CO gases Kamellia NejatiAkram HosseinianLadan Edjlali Original Research 05 June 2017 Pages: 1919 - 1926
Asymmetric triiodide-diiodine interactions in the crystal of (Z)-4-chloro-5-((2-((4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino)phenyl)amino)-1,2,3-dithiazol-1-ium oligoiodide O.I. Bol’shakovI.D. YushinaO.A. Rakitin Original Research 23 June 2017 Pages: 1927 - 1934
DFT-based investigation on adsorption of methane on pristine and defected graphene V. S. AnithaaR. ShankarS. Vijayakumar Original Research 17 July 2017 Pages: 1935 - 1952
Thermodynamic and orbital studies of the reactivity of amidine with phosphoryl chloride and thionyl chloride Maroua BourkhisSameh AyadiRaoudha Abderrahim Original Research 28 June 2017 Pages: 1953 - 1958
A theoretical study on synthesis mechanisms of α,β-unsaturated carbon γ-amino ester catalyzed by PPh3 Hao XuYue LiMingsheng Tang Original Research 03 July 2017 Pages: 1959 - 1968
Mechanism study on the copper-free click reaction of a coumarin-conjugated cyclooctyne Setayesh GhandiyarMahshid HamzehloueianRahman Hosseinzadeh Original Research 29 June 2017 Pages: 1969 - 1979
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 27, 2016, Issues 5 and 6) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Original Research 29 August 2017 Pages: 1981 - 1988