Year of the periodic table: Mendeleev and the others Balazs HargittaiIstvan Hargittai Editorial 29 December 2018 Pages: 1 - 7
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 CampanelliAldo Domenicano Original Research 09 October 2018 Pages: 9 - 21
Theoretical and experimental analysis of the antioxidant features of substituted phenol and aniline model compounds William HortonSwarada PeerannawarMarianna Török OriginalPaper 18 September 2018 Pages: 23 - 35
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
Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study Jamal N. DawoudMohammed I. Alomari Original Research 01 August 2018 Pages: 53 - 60
Determination of structures of cupric-chloro complexes in hydrochloric acid solutions by UV-Vis and X-ray absorption spectroscopy Masahito UchikoshiKozo Shinoda Original Research 04 August 2018 Pages: 61 - 74
How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents? Daniela R. SilvaJosefredo R. Pliego Jr. Original Research 06 August 2018 Pages: 75 - 83
Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations Mohammad GhashghaeeMehdi Ghambarian Original Research 25 August 2018 Pages: 85 - 96
DFT study of arsine (AsH3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes Javad ArastehMohamad Naseh Original Research 30 August 2018 Pages: 97 - 105
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
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 MousaviMohammad Hossein Fatemi Original Research 03 September 2018 Pages: 115 - 126
Theoretical study on the gas-phase reaction of acetaldehyde with methoxy radical Yunju ZhangRuojing SongRongshun Wang Original Research 08 September 2018 Pages: 127 - 135
Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective Mehdi GhambarianMohammad GhashghaeeMahboobeh Balar Original Research 12 September 2018 Pages: 137 - 150
Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H2O) 12+ via particle swarm optimization method Wang Zhao-QiWang Hai-YanCheng Yan Original Research 12 September 2018 Pages: 151 - 165
Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach K. AnbazhakanK. SadasivamR. Praveena Original Research 15 September 2018 Pages: 167 - 173
Structure–activity relationship of polyamine conjugates for uptake via polyamine transport system S. Mohamad Reza NazifiHojjat Sadeghi-aliabadiLotfollah Saghaie Review Article 25 September 2018 Pages: 175 - 184
C–H···O interaction between cation and anion in amino acid-based ionic liquids—A DFT study in gas and solvent phase Muraledharan ShyamaSenthilkumar Lakshmipathi Original Research 28 September 2018 Pages: 185 - 194
Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis M. CastroE. Chigo Anota Original Research 29 September 2018 Pages: 195 - 200
Laser ionization of solid RDX: a density functional theory study F. A. AkinGüven Kıyak OriginalPaper 29 September 2018 Pages: 201 - 211
Computational fragment-based design of Wee1 kinase inhibitors with tricyclic core scaffolds Maaged AbdullahLalitha Guruprasad Original Research 29 September 2018 Pages: 213 - 226
Benzotriazol-based structure assemble directed by transition metals Ning-Ning JiZhi-Qiang ShiHai-Liang Hu Original Research 02 October 2018 Pages: 227 - 235
Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical Mario G. DíazMatías F. AndradaJuan C. Garro Martinez Original Research 03 October 2018 Pages: 237 - 245
Thermochemistry of drugs: experimental and theoretical study of analgesics Ruslan N. NagrimanovMarat A. ZiganshinSergey P. Verevkin Original Research 08 October 2018 Pages: 247 - 261
A study of pyrazolo-benzimidazole derivatives as spleen tyrosine kinase inhibitors: an in-silico approach Sonal DubeyP. PrabithaEkta Singh Original Research 12 October 2018 Pages: 263 - 272
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
About the statistical analysis of theoretically calculated values José ElgueroEric Elguero Original Research 16 October 2018 Pages: 283 - 287
The electron affinities of TCNE and TCNQ: the effect of silicon substitution Steven M. MaleyCrystal EsauRobert C. Mawhinney Original Research 16 October 2018 Pages: 289 - 301
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
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 HosseiniSaeedreza EmamianLuis R. Domingo Original Research 20 October 2018 Pages: 317 - 326
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 XiangSimin ZhuWeihua Zhu Original Research 22 October 2018 Pages: 327 - 340
Increasing mechanical resilience and enhanced electrical conductivity through the incorporation of CNF reinforcing additives in PA6 nanocomposites J. Paige BuchananErin R. Reed-GoreManoj K. Shukla Original Research 14 December 2018 Pages: 341 - 349
Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers Paulina H. MarekHalina SzatylowiczTadeusz M. Krygowski Original Research Open access 14 December 2018 Pages: 351 - 359
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. LarkinCharles W. Bock Original Research 26 October 2018 Pages: 361 - 368
Molecular dynamics assessment of doxorubicin–carbon nanotubes molecular interactions for the design of drug delivery systems M. Leonor ContrerasCamila TorresRoberto Rozas Original Research 29 October 2018 Pages: 369 - 384
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 WangYafeng TianGenyan Liu Original Research 22 October 2018 Pages: 385 - 397
Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom Qing-Yun WangYong-Chun TongZhen Li Original Research 26 October 2018 Pages: 399 - 408
Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study Monsurat M. LawalZainab K. SanusiHendrik G. Kruger Original Research 14 December 2018 Pages: 409 - 417