Jahn-Teller and Pseudo Jahn-Teller Effects: Influences on the Electronic Structures of Small Transition, Main Group and Mixed Metal Clusters D. MajumdarPabitra Narayan SamantaJerzy Leszczynski Review Article 11 November 2019 Pages: 7 - 23
Theoretical studies of perimidine and its derivatives: structures, energies, and spectra Ibon AlkortaJosé Elguero Original Research 03 December 2019 Pages: 25 - 35
Heterospin magnetically active bimetallic Fe and Co complexes of aldiminato-functionalized catechol: a DFT study Andrey G. StarikovMaxim G. ChegerevAlyona A. Starikova Original Research 26 November 2019 Pages: 37 - 46
In quest of reversibility of Friedel-Crafts acyl rearrangements in the pyrene series Israel AgranatTahani Mala’biHanna Daniel Kraus Original Research 16 December 2019 Pages: 47 - 60
Ten years of charge-inverted hydrogen bonds Mirosław Jabłoński Review Article 18 December 2019 Pages: 61 - 80
Paradigms and Paradoxes: Additive trends in the absolute entropy of monoxides and homonuclear diatomic molecules Drew Z. SperaJoel F. Liebman Original Research 03 January 2020 Pages: 81 - 84
Atmospheric reaction pathways of methanimine and nitroxyl: a theoretical study Reza ZareipourMorteza Vahedpour Original Research 25 June 2019 Pages: 85 - 95
Noncovalent functionalization of graphene via π-hole···π and σ-hole···π interactions Yong-Hui ZhangYu-Liang LiKefeng Xie Original Research 27 June 2019 Pages: 97 - 101
Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex H. TrikiB. NagyS. Kamoun Original Research 29 June 2019 Pages: 103 - 114
Mechanistic study of fenoprofen photoisomerization to pure (S)-fenoprofen: a DFT study Saba HadidiFarshad ShiriMohammadsaleh Norouzibazaz Original Research 02 July 2019 Pages: 115 - 122
Theoretical study of PhCH2O4CH2Ph: intermediate in the PhCH2O2 self-reaction Bo FengYao ShuShaowen Zhang Original Research 04 July 2019 Pages: 123 - 132
Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study Rezvan RahimiMohammad Solimannejad Original Research 04 July 2019 Pages: 133 - 140
Drug repurposing approach for the identification and designing of potential E6 inhibitors against cervical cancer: an in silico investigation Avinash KumarEkta RathiSuvarna G. Kini Original Research 04 July 2019 Pages: 141 - 153
Comprehensive understanding of multiple binding of D-penicillamine with Cu2+-hexa aqua complex: a DFT approach Tamalika AshTanay DebnathAbhijit Kr. Das Original Research 04 July 2019 Pages: 155 - 169
Two Cu(I) complexes based on semicarbazone ligand: synthesis, crystal structure, Hirshfeld surface and anticancer activity evaluation against human cell lines Pedro H. O. SantiagoMahmi FujimoriClaudia C. Gatto Original Research 08 July 2019 Pages: 171 - 180
Theoretical understanding mechanisms and stereoselectivities of [2+2] cycloaddition of ketenes with ketimines catalyzed by bifunctional N-heterocyclic carbene Nan HeZhenhua ZhuHongsheng Chen Original Research 11 July 2019 Pages: 181 - 190
Synthesis, structural analysis, and photophysical properties of bi-1,2,3-triazoles Ivette Santana-MartínezMaría Teresa Ramírez-PalmaErick Cuevas-Yañez Original Research 11 July 2019 Pages: 191 - 201
Stability and electronic properties of IrnV (n = 2–10) nanoclusters and their reactivity toward N2H4 molecule Abdelhak KaramanAbdel-Ghani BoudjahemAbdelhak Gueid Original Research 12 July 2019 Pages: 203 - 214
A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(β-diketonato)iron(III) complexes Adebayo A. AdeniyiJeanet Conradie Original Research 18 July 2019 Pages: 215 - 232
Effect of confinement space on adsorption energy and electronic structure of molecule-metal pairs Diego ValenciaElias Martinez-HernandezJorge Aburto Original Research 18 July 2019 Pages: 233 - 241
DFT investigation on the intramolecular and intermolecular proton transfer processes in 2-aminobenzothiazole (ABT) in the gas phase and in different solvents Nuha WazzanZaki SafiLateefa Al-Khateeb Original Research 18 July 2019 Pages: 243 - 252
Understanding the origin of the enantioselectivity and the mechanism of the asymmetric reduction of ketimine generated from acetophenone with oxazaborolidine catalyst Zohra LachtarAbdelmalek Khorief NacereddineAbdelhafid Djerourou Original Research 22 July 2019 Pages: 253 - 261
Synthesis, molecular modeling, and pharmacological evaluation of new 2-substituted benzoxazole derivatives as potent anti-inflammatory agents Gangadhara AngajalaRadhakrishnan Subashini Original Research 22 July 2019 Pages: 263 - 273
Computational basis for the design of PLK-2 inhibitors Maaged AbdullahLalitha Guruprasad Original Research 29 July 2019 Pages: 275 - 292
Water desalination across functionalized silicon carbide nanosheet membranes: insights from molecular simulations Roghayeh JafarzadehJafar AzamatHamid Erfan-Niya Original Research 01 August 2019 Pages: 293 - 303
The effect of a double n(O) → π∗(C = O) intramolecular interaction on the stability of 3-nitrophthalic acid Lorena Monterrosas-PérezJacinto Sandoval-LiraJ. M. Solano-Altamirano Original Research 05 August 2019 Pages: 305 - 317
A computational study of gas-phase acidity and basicity of azulene-based uracil analogue Safinaz H. El-DemerdashShaimaa F. Gad Original Research 08 August 2019 Pages: 319 - 328
Theoretical prediction of structures and inclusion properties of heteroatom-bridged pillar[n]arenes Ju XieChao ShenMing Chen Original Research 09 August 2019 Pages: 329 - 337
The theoretical study of dehydrogenation mechanism from Sr(NH2BH3)2 Nai-xia LvJing-cong TaoHong-ping Li Original Research 10 August 2019 Pages: 339 - 350
A DFT investigation of the retro-ene reactions of β-hydroxyacetylenes: concerted or stepwise mechanism Raakhi GuptaR. K. Bansal Original Research 15 August 2019 Pages: 351 - 357
DFT study of antioxidant molecules from traditional Japanese and Chinese teas: comparing allylic and phenolic antiradical activity David Alejandro HernandezJaime Gustavo Rodriguez-ZavalaFrancisco J. Tenorio Original Research 23 August 2019 Pages: 359 - 369
On the buckling behavior of functionalized single- and double-walled carbon nanotubes with azobenzene in the aqueous environment: a molecular dynamics study A. AmeriShahram AjoriR. Ansari Original Research 23 August 2019 Pages: 371 - 384
DFT investigation on electrophilic and nucleophilic activities of some nitrogen-doped fullerenes, in comparison to C60 Sanaz HaghgooA-Reza Nekoei Original Research 24 August 2019 Pages: 385 - 397
Theoretical calculation of simple and doped CNTs with the potential adsorption of various ions for water desalination technologies Hossein TavakolDana ShahabiFatemeh Hashemi Original Research 31 August 2019 Pages: 399 - 409
Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides Masoumeh GhahremaniHamed BahramiMorteza Vahedpour Original Research 09 September 2019 Pages: 411 - 421
On the performance of molecular tailoring approach for estimation of the intramolecular hydrogen bond energies of RAHB systems: a comparative study Abasali KeykhaeiAlireza Nowroozi Original Research 09 September 2019 Pages: 423 - 433
Ab initio study of aerogen-bonds between some heterocyclic compounds of benzene with the noble gas elements (Ne, Ar, and Kr) Sadeghali BavafaAlireza NowrooziAli Ebrahimi Original Research 10 September 2019 Pages: 435 - 445
Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study Rezvan RahimiMohammad Solimannejad Original Research 11 September 2019 Pages: 447 - 454
A theoretical study on the chirality detection of serine amino acid based on carbon nanotubes with and without Stone-Wales defects Zeynab Mohammad Hosseini NavehMohaddeseh Mehmandoust KhajehdadMasoud Majidiyan Sarmazdeh Original Research 13 September 2019 Pages: 455 - 464
Interaction of (G4)2 and (X4)2 DNA quadruplexes with Cu+, Ag+ and Au+ metal cations: a quantum chemical calculation on structural, energetic and electronic properties Vinnarasi SaravananAkilan RajamaniShankar Ramasamy Original Research 14 September 2019 Pages: 465 - 484
Structure of icosahedral quasicrystals within the multiple-cell approach Alexey E. MadisonPavel A. Madison Original Research 07 January 2020 Pages: 485 - 505