Mechanistic insight into the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst: effect of Pd clustering on the barrier energy and selectivity Sayyed Mahdi HosseiniMehran GhiaciHossein Farrokhpour Original Research 19 April 2021 Pages: 2087 - 2097
Investigation the response of BC3NT towards 5-fluorouracil drug in the both perfect and defected sate; A DFT calculations Yu YangZhao GuangrongLiang Wu Original Research 23 April 2021 Pages: 2099 - 2106
Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-) Prasenjit DasPratim Kumar Chattaraj Original Research 23 April 2021 Pages: 2107 - 2114
Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach Amr MohamedAsmaa M. FahimMedhat A. Ibrahim Original Research 23 April 2021 Pages: 2115 - 2138
Tuning catalytic activity of dimolybdenum paddlewheel complexes by ligands: mechanism study on the radical addition reaction of CCl4 to 1-hexene Ling WangLixia KangXiaoyan Li Original Research 26 April 2021 Pages: 2139 - 2145
Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere Benni DuWeichao Zhang Original Research 28 April 2021 Pages: 2147 - 2157
Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study Meryem DerdareAbdel-Ghani Boudjahem Original Research 29 April 2021 Pages: 2159 - 2173
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism Anjali MaanVikas Dasharath GhuleSrinivas Dharavath Original Research 07 May 2021 Pages: 2175 - 2181
Inhibition efficiency and adsorption mechanism of 4-aminobenzoic acid for copper corrosion in nitric acid medium: a combined experimental and theoretical investigation Aicha BazziKhalid AbbicheMustapha Hilali Original Research 10 May 2021 Pages: 2183 - 2198
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs Anbarasan Ponnusamy MunusamyArunkumar AmmasiM. A. Majeed Khan Original Research 13 May 2021 Pages: 2199 - 2207
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study Tabish RasheedShamoon Ahmad SiddiquiAnoop Kumar Pandey Original Research 24 May 2021 Pages: 2209 - 2221
Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages Rakiba RohmanRahul Kar Original Research 25 May 2021 Pages: 2223 - 2234
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents Ahlem BelkadiSamir KenoucheRachida Djebaili Original Research 24 May 2021 Pages: 2235 - 2249
Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory Huaguang LiFeifei AnSaeideh Ebrahimiasl Original Research 05 June 2021 Pages: 2251 - 2257
Detection of nitrobenzene using transition metal doped C24: A DFT study Debolina PaulAntara VaidyanathanBrahmananda Chakraborty Original Research 07 June 2021 Pages: 2259 - 2270
The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds Phan Thi ThuyNguyen Van TrangNinh The Son Original Research 19 June 2021 Pages: 2271 - 2281
Fullerenes C100 and C108: new substructures of higher fullerenes Ayrat R. KhamatgalimovTatiana P. GerasimovaValeri I. Kovalenko Original Research 28 June 2021 Pages: 2283 - 2290
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations Senka DjakovićSilvija MaračićMario Cetina Original Research 28 June 2021 Pages: 2291 - 2301
6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis Inna Nikolaevna KolesnikovaVladimir Vladimirovich KuznetsovIgor Fedorovich Shishkov Original Research 29 June 2021 Pages: 2303 - 2312
Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration Amlan Jyoti KalitaPrem Prakash SahuAnkur Kanti Guha Original Research 07 July 2021 Pages: 2313 - 2318
The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study Razieh MirzaeeAzim SoltanabadiZahra Fakhri Original Research 16 July 2021 Pages: 2319 - 2332
Theoretical study of the effect of water clusters on the enol content of acetone as a model for understanding the effect of water on enolization reaction Zahra Tohidi NafeNematollah Arshadi Original Research 29 July 2021 Pages: 2333 - 2340
3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity Milan JovanovićNemanja TurkovićSonja Grubišić Original Research 31 July 2021 Pages: 2341 - 2353
Theoretical inspection the performance of inorganic Zn12O12 nanocage for detection of aspirin drug Fang ZhangJili ZouDandan Huang Original Research 02 August 2021 Pages: 2355 - 2364