Theoretical studies on the mechanism of Pd2+-catalyzed regioselective C-H alkylation of indole with MesICH2CF3OTf Yao ShiHongsheng MaChao Deng Original Paper 04 May 2021 Article: 150
Theoretical study on water behavior on the copper surfaces Xuejie HouLingxi QiShaoli Liu Original Paper 03 May 2021 Article: 149
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 M. PelegriniSérgio E. Galembeck Original Paper 03 May 2021 Article: 148
Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory Lucie Affoue BedeAlain Kouassi KoffiMichael Badawi Original Paper 02 May 2021 Article: 147
Effects of cholesterol on chlorzoxazone translocation across POPC bilayer Jing YuanFancui Meng Original Paper 02 May 2021 Article: 146
Computational structural, electronic and optical properties of the palmitic acid in its C form J. G. S. SantosA. Macedo-FilhoV. N. Freire Original Paper 01 May 2021 Article: 145
The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation Xiangyao PengLinying ChengDavid R. M. Williams Original Paper 30 April 2021 Article: 144
H2S adsorption on pristine and metal-decorated (8, 0) SWCNT: a first principle study Faezeh ShiriForough Kalantari FotoohRazieh Mohebat Original Paper 28 April 2021 Article: 143
Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study Cesar Gabriel Vera de la GarzaWilmer Esteban Vallejo NarváezSerguei Fomine Original Paper 28 April 2021 Article: 142
Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study C. A. Corona-GarcíaA. C. Martínez-OlguínGregorio H. Cocoletzi Original Paper 28 April 2021 Article: 141
Optimizing a coarse-grained space for approximate normal-mode vibrations of molecular heterodimers Makoto IsogaiMasataka SeshimoHirohiko Houjou Original Paper 27 April 2021 Article: 140
Capture of acidic gas molecules in metallic nanopillar array surfaces Jenn-Kun KuoYu-Ting TsaiJheng-Yu Luo Original Paper 27 April 2021 Article: 139
Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene Lin WeiGuiLi LiuGuoYing Zhang Original Paper 26 April 2021 Article: 138
A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA Yongna YuanMatthew J. L. MillsWei Su Original Paper 26 April 2021 Article: 137
DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores Lamia Kara ZaitriSidi Mohamed Mekelleche Original Paper 26 April 2021 Article: 136
Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene Victor L. FurerLudmila I. PotapovaValery I. Kovalenko Original Paper 26 April 2021 Article: 135
Deciphering the selective binding mechanisms of anaplastic lymphoma kinase–derived neuroblastoma tumor neoepitopes to human leukocyte antigen Wenchao TianXianxian LiuWenyu Feng Original Paper 26 April 2021 Article: 134
Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworks Azita Amouzad KhaliliSaeid Yeganegi Original Paper 24 April 2021 Article: 133
σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene Qiang Zhao Original Paper 24 April 2021 Article: 132
Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations Van Tan TranQuoc Tri Tran Original Paper 23 April 2021 Article: 131
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes Xiao-Qin LuCai-Yue GaoSi-Dian Li Original Paper 21 April 2021 Article: 130
First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6 Yi-Hua DuWei ZengXiao-Juan Ma Original Paper 21 April 2021 Article: 129
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19 Debarati PaulDebadrita BasuShubhra Ghosh Dastidar Original Paper 17 April 2021 Article: 128
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle Daniel M ShadrackLucy W KiruriStephen S Nyandoro Original Paper 14 April 2021 Article: 127
Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water molecules Soumita MukherjeeSubrata DasguptaSujit Sankar Panja Original Paper 08 April 2021 Article: 126
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction Rayene GaraMohamed Oussama ZouaghiYoussef Arfaoui Original Paper 07 April 2021 Article: 125
Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study Akbar HassanpourSemih YasarSheida Ahmadi Original Paper 06 April 2021 Article: 124
The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study V. KumarR. SantoshJ. Kumar Original Paper 06 April 2021 Article: 123
Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes Sliman EnneharyHamid ToufikFatima Lamchouri Original Paper 06 April 2021 Article: 122
Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT Nastaran AbediniMohamad Z. Kassaee Original Paper 06 April 2021 Article: 121
Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulation F. EddiaiM. DardouriK. Sbiaai Original Paper 05 April 2021 Article: 120
Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds Mojtaba GhaffariHamid Reza MasoodiSotoodeh Bagheri Original Paper 05 April 2021 Article: 119
Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen Alexei NikitinVladimir Chekhov Original Paper 05 April 2021 Article: 118