Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution Mouna El KhabchiHiba LahlouAdil Touimi Benjelloun Original Paper 02 December 2021 Article: 368
Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey Ol’ha O. Brovarets’Alona MuradovaDmytro M. Hovorun Original Paper 02 December 2021 Article: 367
Thermal stability of water polyhedra with square faces Sergey V. GudkovskikhMikhail V. Kirov Original Paper 30 November 2021 Article: 366
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters Duygu TahaoğluFahri AlkanMurat Durandurdu Original Paper 29 November 2021 Article: 365
Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters Qiao-Qiao YanLing PeiSi-Dian Li Original Paper 29 November 2021 Article: 364
Quantum chemical study of reaction mechanism between plutonium and nitrogen Zhao-Yang ZhaoGuo-Liang WangXin-Li Sun Original Paper 26 November 2021 Article: 363
Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures João P. B. CubaGabriel G. B. AlvesAugusto Batagin-Neto Original Paper 25 November 2021 Article: 362
Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study Zahra MotamediHassan Rajabi-MahamMaryam Azimzadeh Irani Original Paper 24 November 2021 Article: 361
Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond Yan Tao LiuAn Yong Li Original Paper 24 November 2021 Article: 360
DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives Vidyasrilekha YeleDilep Kumar SigalapalliAfzal Azam Mohammed Original Paper 24 November 2021 Article: 359
Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method Kaushal R. PurohitRajendrasinh H. ParmarAjay Kumar Rai Original Paper 23 November 2021 Article: 358
Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations Mohammad VakiliElida RomanoSilvia Antonia Brandán Original Paper 23 November 2021 Article: 357
Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study Pavan Krishna KanchiAshok Kumar Dasmahapatra Original Paper 18 November 2021 Article: 356
Ab initio study of the biogenic amino acids Beata VranovičováRoman Boča Original Paper 18 November 2021 Article: 355
Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study Nattida MaeboonruanBundet BoekfaJumras Limtrakul Original Paper 16 November 2021 Article: 354
A theoretical investigation of decorated novel triazoles as DSSCs in PV devices Louis-Charl Cloete CoetzeeAdedapo Sunday AdeyinkaNomampondo Magwa Original Paper 15 November 2021 Article: 353
A correction into “Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields” Fu-de RenKang-bo Sun Short comments 13 November 2021 Article: 352
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes Mohesn EghbalianReza AnsariSaeed Rouhi Original Paper 12 November 2021 Article: 351
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group Xiaohu LiuYuanzuo LiXiuhua Zhao Original Paper 10 November 2021 Article: 350
Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring Cristian M. LedurIvana ZanellaSolange B. Fagan Original Paper 08 November 2021 Article: 349
Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey Yan CaoAbdol Ghaffar EbadiEsmail Vessally Original Paper 08 November 2021 Article: 348
First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug Rezvan RahimiMohammad SolimannejadZeynab Ehsanfar Original Paper 08 November 2021 Article: 347
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst Shujie ZhangXiaojing LvJingyi Shan Original Paper 08 November 2021 Article: 346
Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster Mohammad Reza Poor HeraviAbdol Ghaffar EbadiAli Mohamadi Original Paper 08 November 2021 Article: 345
Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts” Sergey Gusarov Short comments 06 November 2021 Article: 344
Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene Fu-de RenXiong CaoYu-tong Cui Original Paper 05 November 2021 Article: 343