1. Year of the periodic table: Mendeleev and the others

   • Balazs Hargittai
   • Istvan Hargittai

   Editorial 29 December 2018 Pages: 1 - 7

   

2. Structural variation, π-charge transfer, and transmission of electronic substituent effects through the carbon-carbon triple bond in β-substituted phenylacetylenes: a quantum chemical study, and a comparison with (E)-β-substituted styrenes

   • Anna Rita Campanelli
   • Aldo Domenicano

   Original Research 09 October 2018 Pages: 9 - 21

   

3. Theoretical and experimental analysis of the antioxidant features of substituted phenol and aniline model compounds

   • William Horton
   • Swarada Peerannawar
   • Marianna Török

   OriginalPaper 18 September 2018 Pages: 23 - 35

   

4. The mechanistic study of reaction between N-benzoyl carbamates and aliphatic/aromatic amines for synthesis of substituted N-benzoyl urea derivatives: a DFT approach

   • Harjinder Singh

   Original Research 01 August 2018 Pages: 37 - 51

   

5. Electrostatic, sequential bond energies and structures of Li⁺·(N₂)_n complexes: computational study

   • Jamal N. Dawoud
   • Mohammed I. Alomari

   Original Research 01 August 2018 Pages: 53 - 60

   

6. Determination of structures of cupric-chloro complexes in hydrochloric acid solutions by UV-Vis and X-ray absorption spectroscopy

   • Masahito Uchikoshi
   • Kozo Shinoda

   Original Research 04 August 2018 Pages: 61 - 74

   

7. How difficult are anion-molecule S_NAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?

   • Daniela R. Silva
   • Josefredo R. Pliego Jr.

   Original Research 06 August 2018 Pages: 75 - 83

   

8. Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations

   • Mohammad Ghashghaee
   • Mehdi Ghambarian

   Original Research 25 August 2018 Pages: 85 - 96

   

9. DFT study of arsine (AsH₃) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes

   • Javad Arasteh
   • Mohamad Naseh

   Original Research 30 August 2018 Pages: 97 - 105

   

10. Are there analogues of the indenyl effect in larger ring systems: a DFT study of hydride attack on [Mn(CO)₃(naphthalene)]⁺ and [Cr(CO)₃(benzotropylium)]⁺

    • Abdulhakim A. Ahmed

    Original Research 30 August 2018 Pages: 107 - 114

    

11. A combination of molecular docking, receptor-guided QSAR, and molecular dynamics simulation studies of S-trityl-l-cysteine analogues as kinesin Eg5 inhibitors

    • S. Fatemeh Mousavi
    • Mohammad Hossein Fatemi

    Original Research 03 September 2018 Pages: 115 - 126

    

12. Theoretical study on the gas-phase reaction of acetaldehyde with methoxy radical

    • Yunju Zhang
    • Ruojing Song
    • Rongshun Wang

    Original Research 08 September 2018 Pages: 127 - 135

    

13. Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective

    • Mehdi Ghambarian
    • Mohammad Ghashghaee
    • Mahboobeh Balar

    Original Research 12 September 2018 Pages: 137 - 150

    

14. Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H₂O) ₁₂⁺ via particle swarm optimization method

    • Wang Zhao-Qi
    • Wang Hai-Yan
    • Cheng Yan

    Original Research 12 September 2018 Pages: 151 - 165

    

15. Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach

    • K. Anbazhakan
    • K. Sadasivam
    • R. Praveena

    Original Research 15 September 2018 Pages: 167 - 173

    

16. Structure–activity relationship of polyamine conjugates for uptake via polyamine transport system

    • S. Mohamad Reza Nazifi
    • Hojjat Sadeghi-aliabadi
    • Lotfollah Saghaie

    Review Article 25 September 2018 Pages: 175 - 184

    

17. C–H···O interaction between cation and anion in amino acid-based ionic liquids—A DFT study in gas and solvent phase

    • Muraledharan Shyama
    • Senthilkumar Lakshmipathi

    Original Research 28 September 2018 Pages: 185 - 194

    

18. Growth of iron clusters on octahedral B₁₂N₁₂ cage: a time-dependent-DFT analysis

    • M. Castro
    • E. Chigo Anota

    Original Research 29 September 2018 Pages: 195 - 200

    

19. Laser ionization of solid RDX: a density functional theory study

    • F. A. Akin
    • Güven Kıyak

    OriginalPaper 29 September 2018 Pages: 201 - 211

    

20. Computational fragment-based design of Wee1 kinase inhibitors with tricyclic core scaffolds

    • Maaged Abdullah
    • Lalitha Guruprasad

    Original Research 29 September 2018 Pages: 213 - 226

    

21. Benzotriazol-based structure assemble directed by transition metals

    • Ning-Ning Ji
    • Zhi-Qiang Shi
    • Hai-Liang Hu

    Original Research 02 October 2018 Pages: 227 - 235

    

22. Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical

    • Mario G. Díaz
    • Matías F. Andrada
    • Juan C. Garro Martinez

    Original Research 03 October 2018 Pages: 237 - 245

    

23. Thermochemistry of drugs: experimental and theoretical study of analgesics

    • Ruslan N. Nagrimanov
    • Marat A. Ziganshin
    • Sergey P. Verevkin

    Original Research 08 October 2018 Pages: 247 - 261

24. A study of pyrazolo-benzimidazole derivatives as spleen tyrosine kinase inhibitors: an in-silico approach

    • Sonal Dubey
    • P. Prabitha
    • Ekta Singh

    Original Research 12 October 2018 Pages: 263 - 272

    

25. Influence of heteroelement on dipole and quadrupole moments of a series of three-membered rings containing a second, third, fourth, or fifth-row atom: a theoretical investigation

    • Angel H. Romero

    Original Research 12 October 2018 Pages: 273 - 281

    

26. About the statistical analysis of theoretically calculated values

    • José Elguero
    • Eric Elguero

    Original Research 16 October 2018 Pages: 283 - 287

    

27. The electron affinities of TCNE and TCNQ: the effect of silicon substitution

    • Steven M. Maley
    • Crystal Esau
    • Robert C. Mawhinney

    Original Research 16 October 2018 Pages: 289 - 301

    

28. Instability of two–dimensional structure of dichalcogenin and dipnictogenin octa–heterocyclic systems with 1,2–C₆X₂(X = O, S, Se, Te, N, P) unsaturated rings

    • Ali Reza Ilkhani

    Original Research 17 October 2018 Pages: 303 - 316

    

29. Participation of furoxancarbonitrile oxide in [3+2] cycloaddition reaction toward C–N triple bond: a Molecular Electron Density Theory study of regioselectivity and mechanistic aspect

    • Seyed Javad Hosseini
    • Saeedreza Emamian
    • Luis R. Domingo

    Original Research 20 October 2018 Pages: 317 - 326

    

30. Environmental degradability of 1,2,3,4-tetrazine-1,3-dioxide-functionalized FOX-7 derivatives with high energy and low sensitivity: a computational evaluation

    • Dong Xiang
    • Simin Zhu
    • Weihua Zhu

    Original Research 22 October 2018 Pages: 327 - 340

    

31. Increasing mechanical resilience and enhanced electrical conductivity through the incorporation of CNF reinforcing additives in PA6 nanocomposites

    • J. Paige Buchanan
    • Erin R. Reed-Gore
    • Manoj K. Shukla

    Original Research 14 December 2018 Pages: 341 - 349

    

32. Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers

    • Paulina H. Marek
    • Halina Szatylowicz
    • Tadeusz M. Krygowski

    Original Research Open access 14 December 2018 Pages: 351 - 359

    

33. A comparison of the structure and bonding in the donor–acceptor complexes H₃N → BR(OH)₂ and H₃N → BRH(OH) (R = H; NH₂, OH, and F): a computational investigation

    • Joseph D. Larkin
    • Charles W. Bock

    Original Research 26 October 2018 Pages: 361 - 368

    

34. Molecular dynamics assessment of doxorubicin–carbon nanotubes molecular interactions for the design of drug delivery systems

    • M. Leonor Contreras
    • Camila Torres
    • Roberto Rozas

    Original Research 29 October 2018 Pages: 369 - 384

    

35. Insights into the key structural features of N₁-ary-benzimidazols as HIV-1 NNRTIs using molecular docking, molecular dynamics, 3D-QSAR, and pharmacophore modeling

    • Wenjie Wang
    • Yafeng Tian
    • Genyan Liu

    Original Research 22 October 2018 Pages: 385 - 397

    

36. Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom

    • Qing-Yun Wang
    • Yong-Chun Tong
    • Zhen Li

    Original Research 26 October 2018 Pages: 399 - 408

    

37. Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study

    • Monsurat M. Lawal
    • Zainab K. Sanusi
    • Hendrik G. Kruger

    Original Research 14 December 2018 Pages: 409 - 417