1. Michael Polanyi—pupils and crossroads—on the 125th anniversary of his birth

   • Istvan Hargittai

   Editorial 17 August 2016 Pages: 1327 - 1344

   

2. A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study

   • Abdol Reza Hajipour
   • Morteza Karimzadeh
   • Alireza Najafi Chermahini

   Original Research 28 March 2016 Pages: 1345 - 1362

   

3. Theoretical study on the H₂S activation by PtCH₂ ⁺ in the gas phase

   • Qingyun Wang
   • Yongchun Tong
   • Yongcheng Wang

   Original Research 08 April 2016 Pages: 1363 - 1371

   

4. Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions

   • Pablo Ruiz
   • Manuela Castro
   • Rafael Notario

   Original Research 08 April 2016 Pages: 1373 - 1381

   

5. The role of cesium fluoride in aryl propargyl ether Claisen rearrangement and its mechanistic elucidation: a theoretical study

   • Mengistu Gemech Menkir
   • Venkatesan Srinivasadesikan
   • Shyi-Long Lee

   Original Research 16 April 2016 Pages: 1383 - 1393

   

6. Computational thermochemistry of C-nitroso compounds

   • Igor Novak

   Original Research 08 April 2016 Pages: 1395 - 1401

7. Transferability of cocrystallization propensities between aromatic and heteroaromatic amides

   • Piotr Cysewski

   Original Research Open access 18 April 2016 Pages: 1403 - 1412

   

8. Varieties in structures of Co(II), Ni(II) and Cu(II) coordination compounds based on dimethyl pyridin-2-ylcarbamoylphosphoramidate

   • Iu. Shatrava
   • V. Ovchynnikov
   • V. Amirkhanov

   Original Research 18 April 2016 Pages: 1413 - 1425

   

9. The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO₂Cl and XCN/C₆H₆ (X = F, Cl, Br)

   • Yuehong Wang
   • Yanli Zeng
   • Xueying Zhang

   Original Research 27 April 2016 Pages: 1427 - 1437

   

10. Competition between chalcogen bond and halogen bond interactions in YOX₄:NH₃ (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation

    • Mehdi D. Esrafili
    • Soheila Asadollahi
    • Yousef Dadban Shahamat

    Original Research 21 April 2016 Pages: 1439 - 1447

    

11. Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases

    • Chunmei Liu
    • Bin Zhang
    • Mingsheng Tang

    Original Research 02 May 2016 Pages: 1449 - 1464

    

12. Influence of conformational parameters on physical properties of copolyimides containing pendant diphenylphosphine oxide units

    • Ionela-Daniela Carja
    • Diana Serbezeanu
    • Nataliya M. Belomoina

    Original Research 02 May 2016 Pages: 1465 - 1477

    

13. Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes

    • M. Leonor Contreras
    • Ignacio Villarroel
    • Roberto Rozas

    Original Research 10 May 2016 Pages: 1479 - 1490

    

14. Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH₃OCH₂CH₂Cl) with OH radical at 298 K

    • Nand Kishor Gour
    • Bhupesh Kumar Mishra
    • Ramesh Chandra Deka

    Original Research 30 May 2016 Pages: 1491 - 1499

    

15. The response electron–electron repulsion energy and energy component analysis in CC/MBPT methods

    • E. A. Salter
    • A. Wierzbicki

    Original Research 14 June 2016 Pages: 1501 - 1509

16. Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis

    • Dušan Sokolović
    • Veroljub Stanković
    • Aleksandar M. Veselinović

    Original Research 07 June 2016 Pages: 1511 - 1519

    

17. The influence of substituents on cooperativity between CH···π and N···H hydrogen bonds in a T-shaped configuration: X-benzene⊥(FH···pyrazine···HF) complexes as a working model

    • Hamid Reza Masoodi
    • Sotoodeh Bagheri
    • Ali Reza Raeisipoor

    Original Research 02 June 2016 Pages: 1521 - 1530

    

18. A computational study of azaphospholes: anions and neutral tautomers

    • Ibon Alkorta
    • José Elguero

    Original Research 09 June 2016 Pages: 1531 - 1542

    

19. Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis

    • Alireza Gholipour
    • Saeed Farhadi
    • Razeih Sadat Neyband

    Original Research 15 June 2016 Pages: 1543 - 1551

    

20. The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

    • E. V. Bartashevich
    • A. I. Stash
    • V. G. Tsirelson

    Original Research 17 June 2016 Pages: 1553 - 1560

    

21. Proton transfer in the molecular complexes of phosphorus acids with DMSO

    • Irina V. Fedorova
    • Lyubov P. Safonova

    Original Research 17 June 2016 Pages: 1561 - 1567

    

22. Organocatalytic activity of [3]ferrocenophanes: a computational study

    • Dániel Buzsáki
    • Zsolt Kelemen
    • László Nyulászi

    Original Research 05 July 2016 Pages: 1569 - 1576

    

23. Interactions between temozolomide and quercetin

    • Okuma Emile Kasende
    • Vincent de Paul Nzuwah-Nziko
    • Steve Scheiner

    Original Research 11 July 2016 Pages: 1577 - 1588