1. Crystallography in Structural Chemistry

   • Istvan Hargittai

   Editorial 07 August 2014 Pages: 1321 - 1326

   

2. Molecular structure and bonding character of mono and divalent metal cations (Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺) with substituted benzene derivatives: AIM, NBO, and NMR analyses

   • Azadeh Khanmohammadi
   • Heidar Raissi
   • Lila Hokmabadi

   Original Research 20 February 2014 Pages: 1327 - 1342

   

3. Theoretical investigation on mechanism of asymmetric Michael addition of trans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine

   • Haiyang Jiang
   • Huanyu Zhao
   • Xuri Huang

   Original Research 25 February 2014 Pages: 1343 - 1357

   

4. A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs

   • A. Nowroozi
   • S. Sarhadinia
   • E. Nakhaei

   Original Research 28 February 2014 Pages: 1359 - 1368

   

5. Thermodynamics investigation of the gas-phase reactions in the chemical vapor deposition of silicon borides with BCl₃–SiCl₄–H₂ precursors

   • Haitao Ren
   • Litong Zhang
   • Hui Li

   Original Research 01 March 2014 Pages: 1369 - 1384

   

6. Syntheses and structural studies of hexa- and pentacoordinated Zn complexes derived from 2-(aminomethyl)benzimidazole and water

   • Elidia Gutiérrez-Sanjuan
   • Margarita Tlahuextl
   • Antonio R. Tapia-Benavides

   Original Research 04 March 2014 Pages: 1385 - 1393

   

7. DFT study on the isomerization in vitamin B6

   • Younes Valadbeigi
   • Hossein Farrokhpour
   • Mahmoud Tabrizchi

   Original Research 14 March 2014 Pages: 1395 - 1404

   

8. Mechanistic and kinetic study on the ozonolysis of 2,4-hexadienedial

   • Li Zhong
   • Ya Gao
   • Shujin Li

   Original Research 19 March 2014 Pages: 1405 - 1414

   

9. Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study

   • Alireza Nowroozi
   • Ebrahim Nakhaei
   • Ehsan Masumian

   Original Research 21 March 2014 Pages: 1415 - 1422

10. Molecular simulation of model sulfated polysaccharides of low molecular weight from Ganoderma lucidum and their interaction with human serum albumin

    • Jie Shen
    • Haijun Wang
    • Yongmei Xia

    Review Article 23 March 2014 Pages: 1423 - 1435

    

11. First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube

    • Davood Farmanzadeh
    • Leila Tabari

    Original Research 23 March 2014 Pages: 1437 - 1442

    

12. Drug-dendrimer supramolecular complexation studied from molecular dynamics simulations and NMR spectroscopy

    • Pabla A. Barra
    • Luis F. Barraza
    • Joel B. Alderete

    Original Research 25 March 2014 Pages: 1443 - 1455

    

13. N₂O reduction over hexagonal BN nanosheet: effects of Stone–Wales defect and carbon pair doping

    • Morteza Moradi

    Original Research 27 March 2014 Pages: 1457 - 1463

    

14. MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T

    • Zai Ming Qiu
    • Gai Ling Wang
    • DaNian Hou

    Original Research 28 March 2014 Pages: 1465 - 1474

    

15. Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K

    • Ramesh Chandra Deka
    • Bhupesh Kumar Mishra

    Original Research 28 March 2014 Pages: 1475 - 1482

    

16. One-pot microwave-assisted solvent-free synthesis, theoretical and experimental studies on barrier rotation of C–N bond of N-alkenyl-1,2,3-triazoles

    • Maryam Malekdar
    • Avat Arman Taherpour
    • Kambiz Larijani

    Original Research 29 March 2014 Pages: 1483 - 1493

    

17. Direct ab initio dynamics calculations of thermal rate constants for the CH₄ + O₂ = CH₃ + HO₂ reaction

    • Tam V.-T. Mai
    • Minh v. Duong
    • Artur Ratkiewicz

    Original Research Open access 04 April 2014 Pages: 1495 - 1503

    

18. Adsorption of hydrogen peroxide on functionalized mesoporous silica surfaces

    • Dawid Lewandowski
    • Dawid Bajerlein
    • Grzegorz Schroeder

    Original Research Open access 08 April 2014 Pages: 1505 - 1512

    

19. Novel dihydrate formation in p-nitrophenylglyoxal

    • Jeffrey A. Orvis
    • Michael O. Hurst
    • Ryan C. Fortenberry

    Original Research 19 April 2014 Pages: 1513 - 1520

    

20. Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

    • Tian Lu
    • Sergio Manzetti

    Original Research 24 April 2014 Pages: 1521 - 1533

    

21. Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO₂ sequestration catalysed by sterically hindered amines

    • Phil Jackson

    Original Research 24 April 2014 Pages: 1535 - 1546

    

22. Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods

    • Oleg V. Shishkin
    • Roman I. Zubatyuk
    • Roland Boese

    Original Research 01 May 2014 Pages: 1547 - 1552

    

23. Cation···π interactions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings

    • Cuicui Liu
    • Yanli Zeng
    • Xueying Zhang

    Original Research 01 May 2014 Pages: 1553 - 1561

    

24. Influence of Se and Zn substitution on the electronic transport on a CdTe nanotube-based molecular device: a first-principles study

    • R. Chandiramouli

    Original Research 01 May 2014 Pages: 1563 - 1572

    

25. Relative molar responses of some compounds containing oxygen and nitrogen in GC–MS

    • Noémi Göröcs
    • Judit Mátyási
    • József Balla

    Original Research 01 May 2014 Pages: 1573 - 1579

26. Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

    • Maja Ponikvar-Svet
    • Diana N. Zeiger
    • Joel F. Liebman

    Review Article 28 August 2014 Pages: 1581 - 1592

27. Isidor Fankuchen (1904–1964): more than memories of a master measurer of molecules and materials

    • Joel F. Liebman

    Review Article 14 May 2014 Pages: 1593 - 1595