1. ACS memorial plaques in New York City

   • Istvan Hargittai

   Editorial 27 June 2015 Pages: 899 - 903

   

2. Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects

   • Olga A. Stasyuk
   • Halina Szatylowicz
   • Tadeusz M. Krygowski

   Original Research Open access 17 June 2015 Pages: 905 - 913

   

3. Kinetic and mechanistic insight into Lewis base and acid-mediated phenylselenoetherification of 2,6-dimethyl-hept-5-en-2-ol

   • Marina D. Kostić
   • Vera M. Divac
   • Zorica M. Bugarčić

   Original Research 08 February 2015 Pages: 915 - 922

   

4. Symmetry of icosahedral quasicrystals

   • A. E. Madison

   Original Research 27 May 2015 Pages: 923 - 942

   

5. NMR conformational analysis in solution of a potent class of cysteine proteases inhibitors

   • Archimede Rotondo
   • Roberta Ettari
   • Maria Zappalà

   Original Research 16 May 2015 Pages: 943 - 950

   

6. Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids

   • Haiyang Jiang
   • Guobin Zhang
   • Xuri Huang

   Original Research 04 January 2015 Pages: 951 - 959

   

7. Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study

   • Farzane Ahmadi Darani
   • Ahmad R. Esmaeilbeig
   • S. Masoud Nabavizadeh

   Original Research 07 January 2015 Pages: 961 - 969

   

8. Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state

   • Hadiseh Heydari
   • Heidar Raissi
   • Fariba Mollania

   Original Research 07 January 2015 Pages: 971 - 987

   

9. Theoretical analysis of the rotational barrier in ethane: cause and consequences

   • Marija Baranac-Stojanović

   Original Research 11 January 2015 Pages: 989 - 996

   

10. Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

    • Klaudia Radula-Janik
    • Teobald Kupka
    • Stephan P. A. Sauer

    Original Research Open access 11 January 2015 Pages: 997 - 1006

    

11. Theoretical aspects of the unexpected regiospecific synthesis of pyrazole-5-carboxylates from unsymmetrical enaminodiketones

    • Thiago C. Rozada
    • Michael J. V. da Silva
    • Fernanda A. Rosa

    Original Research 13 January 2015 Pages: 1007 - 1011

    

12. The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study

    • Hamid Reza Masoodi
    • Ali Ebrahimi
    • Sotoodeh Bagheri

    Original Research 17 January 2015 Pages: 1013 - 1024

    

13. Dipeptides containing N-terminal threonine residues: quantum chemical structural studies on nonionic, zwitterionic and water-clustered systems

    • Gunajyoti Das
    • Shilpi Mandal

    Original Research 31 January 2015 Pages: 1025 - 1037

    

14. RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies

    • Morteza Vatanparast
    • A-Reza Nekoei

    Original Research 31 January 2015 Pages: 1039 - 1048

    

15. A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers

    • Hossein Tavakol
    • Fariba Keshavarzipour

    Original Research 04 February 2015 Pages: 1049 - 1057

    

16. The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

    • Maryam Zaboli
    • Heidar Raissi

    Original Research 06 February 2015 Pages: 1059 - 1075

    

17. Structure, energetic performance, and decomposition mechanism of four azidoazoles

    • Junqing Yang
    • Xuedong Gong
    • Guixiang Wang

    Original Research 06 February 2015 Pages: 1077 - 1082

    

18. Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations

    • Roksana Wałęsa
    • Teobald Kupka
    • Małgorzata A. Broda

    Original Research Open access 11 February 2015 Pages: 1083 - 1093

    

19. Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone

    • Ayoub Kanaani
    • Davood Ajloo
    • Asiyeh Mosallanezhad

    Original Research 11 February 2015 Pages: 1095 - 1113

    

20. Cyclosulfurization of C₆₀ and C₇₀ fullerenes: a DFT study

    • Maryam Anafcheh
    • Fatemeh Ektefa

    Original Research 11 February 2015 Pages: 1115 - 1124

    

21. Detailed atomistic molecular modeling of a potent type ΙΙ p38α inhibitor

    • Seyed Ahmad Ebadi
    • Nima Razzaghi-Asl
    • Ramin Miri

    Original Research 11 February 2015 Pages: 1125 - 1137

    

22. Theoretical insight into sulfur–aromatic interactions with extension to D₂ receptor activation mechanism

    • Milan Senćanski
    • Ljiljana Došen-Mićović
    • Sladjana Kostić-Rajačić

    Original Research 24 February 2015 Pages: 1139 - 1149

    

23. A computational investigation of monosubstituted boroxines(RH₂B₃O₃): structure and formation

    • Niny Z. Rao
    • Joseph D. Larkin
    • Charles W. Bock

    Original Research 25 February 2015 Pages: 1151 - 1162