Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian Alan Sena PinheiroRicardo GarganoLuiz Guilherme Machado de Macedo Correction 29 June 2022 Article: 204
X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison Yaroslavna O. KashyrinaAlexey S. MuratovOlexandr S. Roik Original Paper 25 June 2022 Article: 203
Peptide mediated colorimetric detection of SARS-CoV-2 using gold nanoparticles: a molecular dynamics simulation study Nitu VermaYogesh BadheBeena Rai Original Paper 24 June 2022 Article: 202
Coarse-grained modeling of the calcium, sodium, magnesium and potassium cations interacting with proteins Agnieszka G. LipskaAnna M. AntoniakAdam K. Sieradzan Original Paper 24 June 2022 Article: 201
Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys S. TouamN. MounisA. K. Kushwaha Correction 23 June 2022 Article: 200
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study Elham RezayeiJavad BeheshtianAli Ramazani Correction 22 June 2022 Article: 199
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED Syaharil SaidinWan M. KhairulNorazilawati Muhamad Sarih Original Paper 22 June 2022 Article: 198
Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and \(N_{2}O\) (\(Co_{n}^{q}\), \(q=0,1\) and \(n= 4-9\)) José Guadalupe Facio-MuñozDavid Alejandro Hernández-VelázquezFrancisco J. Tenorio Original Paper 22 June 2022 Article: 197
First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene Chao WangCaihong GaoQian Duan Original Paper 21 June 2022 Article: 196
Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene Zefei ZhengXiaohu LiuChaofan Sun Original Paper 21 June 2022 Article: 195
Acriflavine in aqueous solution: excitation and hydration Victor Kostjukov Original Paper 20 June 2022 Article: 194
Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans Somdutt MujwarAvanish Tripathi Original Paper 18 June 2022 Article: 193
Correction to: Electronic structure and interaction in CH4@ C60: a first‑principle investigation Ang JiaHe HuangYong-jin Peng Correction 17 June 2022 Article: 192
Computational identification of bioactive compounds from Cydonia oblonga Mill. against hepatocellular carcinoma by targeting pTEN and HBx-interacting protein Elhan KhanIffat Zareen Ahmad Original Paper 17 June 2022 Article: 191
First-principles study of strain on BN-doped arsenene Jianlin HeGuili LiuGuoying Zhang Original Paper 17 June 2022 Article: 190
Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations Zhaoyang LouChen ChengHao Tian Original Paper Open access 16 June 2022 Article: 189
In silico studies of the human IAPP in the presence of osmolytes Ashma KhanIshrat JahanShahid M. Nayeem Original Paper 14 June 2022 Article: 188
Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy Mahesh Kumar GuptaVinay PanwarR. P. Mahapatra Original Paper 13 June 2022 Article: 187
Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin Marjan A. NejadPhilipp UmstätterHerbert M. Urbassek Correction Open access 11 June 2022 Article: 186
Theoretical study on BTF-based cocrystals: effect of external electric field Renfa ZhangWenxin XiaCongming Ma Original Paper 10 June 2022 Article: 185
Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluations Qian ZhangLun ZhangFei Ye Original Paper 10 June 2022 Article: 184
CO2 capture and a route to transform it in formic acid: a theoretical approach Citlalli RiosRoberto Salcedo Original Paper 08 June 2022 Article: 183
Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys S. TouamN. MounisA. K. Kushwaha Original Paper 07 June 2022 Article: 182
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation Jamelah S. Al-OtaibiMuhammad ShabeerRenjith Thomas Original Paper 06 June 2022 Article: 181
Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions Sushil PachpindeM. HamsaPriyaUpendra Natarajan Correction 06 June 2022 Article: 180
Electronic structure and interaction in CH4@C60: a first-principle investigation Ang JiaHe HuangYong-jin Peng Original Paper 03 June 2022 Article: 179