1. Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

   • Javad Beheshtian
   • Ali Ahmadi Peyghan
   • Mohammad Bigdeli Tabar

   Original Research 23 February 2013 Pages: 1 - 7

   

2. Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor

   • Mehdi Yoosefian
   • Zahra Barzgari
   • Javad Yoosefian

   Original Research 24 February 2013 Pages: 9 - 19

   

3. Theoretic studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reactions of 1-chloropropane and 2-chloropropane

   • V. Saheb

   Original Research 27 February 2013 Pages: 21 - 28

   

4. Spectral density distribution moments as novel descriptors for QSAR/QSPR

   • D. Bielińska-Wąż
   • P. Wąż
   • T. Puzyn

   Original Research Open access 28 February 2013 Pages: 29 - 35

   

5. Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study

   • Maryam Anafcheh
   • Reza Ghafouri

   Original Research 02 March 2013 Pages: 37 - 42

   

6. Interactions of N-acetyl-l-cysteine with metals (Ni²⁺, Cu²⁺ and Zn²⁺): an experimental and theoretical study

   • Shilpi Mandal
   • Gunajyoti Das
   • Hassan Askari

   Original Research 15 March 2013 Pages: 43 - 51

   

7. Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships

   • M. Alcolea Palafox

   Original Research 15 March 2013 Pages: 53 - 69

   

8. Mechanisms and kinetics of the ozonolysis reaction of cis-3-hexenyl acetate and trans-2-hexenyl acetate in atmosphere: a theoretical study

   • Jing Li
   • Yanhui Sun
   • Maoxia He

   Original Research 16 March 2013 Pages: 71 - 83

   

9. DFT study of 1-, 4-, and 5-substituted 2-oxo-1,2,3,4-tetrahydropyrimidines: substituent steric and electronic effects, and ring flipping

   • Hamid R. Memarian
   • Hassan Sabzyan
   • Mahnaz Ranjbar

   Original Research 24 March 2013 Pages: 85 - 94

   

10. Exploring the electronic and magnetic properties of zigzag and armchair BC₂N nanotubes: a DFT study

    • Reza Ghafouri
    • Maryam Anafcheh
    • Fereshteh Naderi

    Original Research 28 March 2013 Pages: 95 - 102

    

11. Synthesis and crystal structure of a new tetranuclear copper(II) complex with N-(2-hydroxyphenyl)-N′-(3-aminopropyl)oxamide ligand: cytotoxicity, DNA and BSA-binding studies

    • Lin-Lin Zhang
    • Ling-Dong Wang
    • Cui-Wei Yan

    Original Research 28 March 2013 Pages: 103 - 114

    

12. DFT analysis: Fe₄ cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules

    • Rosa L. Camacho-Mendoza
    • Eliazar Aquino-Torres
    • Thangarasu Pandiyan

    Original Research 30 March 2013 Pages: 115 - 126

    

13. Interaction models of the Si(OH)₂ functionality with Zn²⁺ cation in simplified biological environments: a DFT study

    • M. P. G. Rodríguez Ortega
    • M. Montejo
    • J. J. López González

    Original Research 03 April 2013 Pages: 127 - 138

    

14. Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study

    • A. Mano Priya
    • L. Senthilkumar
    • P. Kolandaivel

    Original Research 06 April 2013 Pages: 139 - 157

    

15. A computational study of the suppression of ammonia volatility in aqueous systems using ionic additives

    • Stefan Salentinig
    • Phil Jackson
    • Moetaz Attalla

    Original Research Open access 10 April 2013 Pages: 159 - 168

    

16. Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study

    • Esmail Vessally
    • Sattar Ebrahimi
    • Abdolvahab Seif

    Original Research 10 April 2013 Pages: 169 - 175

    

17. Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials

    • Xiao-Dong Li
    • Hong Zhang
    • Chao-Yang Wang

    Original Research 10 April 2013 Pages: 177 - 185

    

18. Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations

    • Mehdi D. Esrafili

    Original Research 11 April 2013 Pages: 187 - 195

    

19. Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study

    • M. Karthika
    • L. Senthilkumar
    • R. Kanakaraju

    Original Research 16 April 2013 Pages: 197 - 213

    

20. How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study

    • A. Nowroozi
    • H. Hajiabadi

    Original Research 17 April 2013 Pages: 215 - 220

    

21. A theoretical study on surface modification of a nanosized BC₃ tube using C₂H₄ and its derivatives

    • Morteza Moradi
    • Maziar Noei
    • Ali Ahmadi Peyghan

    Original Research 30 April 2013 Pages: 221 - 229

    

22. Theoretical study of hydrolysis of an imine oxime in aqueous solution and crystal structure and spectroscopic characterization of a platinum(II) complex containing the hydrolysis product

    • Yunus Kaya
    • Veysel T. Yilmaz

    Original Research 30 April 2013 Pages: 231 - 238

    

23. DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression

    • Hui Liu
    • Fang Wang
    • Xuedong Gong

    Original Research 11 May 2013 Pages: 239 - 249

    

24. OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models

    • A. Nowroozi
    • H. Hajiabadi
    • F. Akbari

    Original Research 15 May 2013 Pages: 251 - 258

25. Chemical bond between Cu(II) and Rn: ab initio study of CuRn _n ²⁺ (n = 1–6) by coupled cluster method

    • Li Xinying
    • Ma Xingping

    Original Research 16 May 2013 Pages: 259 - 266

    

26. Computational study on the mechanism and thermodynamic of atmospheric oxidation of HCN with ozone

    • Naser Abdollahpour
    • Morteza Vahedpour

    Original Research 18 May 2013 Pages: 267 - 274

    

27. Mechanism for OH-initiated atmospheric oxidation of the organophosphorus insecticide phorate

    • Juan Dang
    • Lei Ding
    • Wenxing Wang

    Original Research 22 May 2013 Pages: 275 - 284

    

28. Theoretical study on the mechanism and kinetics for the ozonolysis of vinyl propionate

    • Jing Li
    • Dandan Han
    • Maoxia He

    Original Research 23 May 2013 Pages: 285 - 291

    

29. DFT studies of functionalized zigzag and armchair boron nitride nanotubes as nanovectors for drug delivery of collagen amino acids

    • Davood Farmanzadeh
    • Samereh Ghazanfary

    Original Research 30 May 2013 Pages: 293 - 300

    

30. Change of microstructure of polyimide thin films under the action of supercritical carbon dioxide and its influence on the transport properties

    • I. A. Ronova
    • A. Yu. Alentiev
    • M. I. Buzin

    Original Research 31 May 2013 Pages: 301 - 310

    

31. SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

    • Karel Nesmerak
    • Andrey A. Toropov
    • Alla P. Toropova

    Original Research 11 June 2013 Pages: 311 - 317

    

32. Strain in Platonic fullerenes

    • Beata Szefler
    • Mircea V. Diudea

    Original Research 18 June 2013 Pages: 319 - 325

    

33. A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives

    • Bruno Henrique Sacoman Torquato da Silva
    • Naiara Letícia Marana
    • Luiz Carlos da Silva-Filho

    Original Research 21 June 2013 Pages: 327 - 337

    

34. Electron transport properties of boron nitride fullerene B₂₄N₂₄ doped with lithium atom: first-principles calculations

    • Behrooz Abbaszadeh
    • M. D. Ganji

    Original Research 03 July 2013 Pages: 339 - 345

    

35. Theoretical study of tautomeric and ionizing effects of guanine, cytosine, and their methyl derivatives

    • Noel Gardner
    • David Magers
    • Glake Hill Jr

    Original Research 04 July 2013 Pages: 347 - 353

    

36. QSAR study of α1β4 integrin inhibitors by GA-MLR and GA-SVM methods

    • Eslam Pourbasheer
    • Reza Aalizadeh
    • Parviz Norouzi

    Original Research 04 July 2013 Pages: 355 - 370

    

37. Theoretical study of geometry and nucleophilicity of the exocyclic methylene in five-membered ring cyclic ketene acetals, neutral and protonated, containing pnictogen and chalcogen heteroatoms

    • Adam E. Catoire
    • Debbie J. Beard
    • Svein Saebo

    Original Research 04 September 2013 Pages: 371 - 376

    

38. Substituent effect on the aromaticity of the silolide anion

    • Csaba Fekete
    • Ilona Kovács
    • László Nyulászi

    Original Research 25 October 2013 Pages: 377 - 387