Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein Kelvyn M. L. RochaÉrica C. M. NascimentoJoão B. L. Martins Original Paper 01 October 2021 Article: 309
Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds Jing-Ru LiJian-Guo Zhang Original Paper 01 October 2021 Article: 308
First-principles study of the structural phase transition process of solid nitrogen under pressure Zhi-Xin BaiCheng-Lu JiangXiang-Hui Chang Original Paper 30 September 2021 Article: 307
Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study Saima RiazKinza JaffarJaved Iqbal Original Paper 29 September 2021 Article: 306
Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route Ksenia S. StankevichAnastasia K. LavrinenkoVictor D. Filimonov Original Paper 29 September 2021 Article: 305
Study on the mechanism of PAMAM(DETA as the core) against silica scale Li WangChunsheng LvJun Wang Original Paper 29 September 2021 Article: 304
Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde Ji ZhouLinhai ZouParvaneh Delir Kheirollahi Nezhad Original Paper 29 September 2021 Article: 303
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease Khalil El KhatabiReda El-MernissiMohammed Bouachrine Original Paper 28 September 2021 Article: 302
Monte Carlo simulation of molecular and structural properties of random copolymer thin films Kamonthira WichaiVisit Vao-soongnern Original Paper 28 September 2021 Article: 301
A DFT calculation on nonenzymatic degradation of isoaspartic residue Wichien Sang-aroonRatchanee PhatchanaVithaya Ruangpornvisuti Original Paper 27 September 2021 Article: 300
Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT Esmail VessallyAbdol Ghaffar EbadiZahra Rostami Original Paper 24 September 2021 Article: 299
Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14 N hyperfine coupling constants of nitroxide radicals Oleg I. Gromov Correction 24 September 2021 Article: 298
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents Genisson R. SantosLaise P. A. ChiariAlbérico B. F. da Silva Original Paper 24 September 2021 Article: 297
Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications Ghulam ShabirGhulam HussainUlrich Flörke Original Paper 23 September 2021 Article: 296
Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO2 nanoparticles Maroof A. HegazyRasha GhoneimMedhat A. Ibrahim Original Paper 23 September 2021 Article: 295
Effect of alloy elements on iridium shear modulus by Ab initio analysis Zhengguang LiuPanlong AnGao Wang Original Paper 22 September 2021 Article: 294
Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand Alex Santos BorgesJosé Diogo L. DutraMaria Helena Araujo Original Paper 22 September 2021 Article: 293
Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH3, H2O, and H2S) complexes Fodil RachidaSayede AdlaneSekkal-Rahal Majda Original Paper 21 September 2021 Article: 292
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies Tadsanee AwangPrapasiri Pongprayoon Original Paper 21 September 2021 Article: 291
Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations K. SadkiM. SaaoudL. B. Drissi Original Paper 20 September 2021 Article: 290
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer Hailong WangQiuping GuanXueye Wang Original Paper 18 September 2021 Article: 289
Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation Bei LiLei PanXu Zhang Original Paper 18 September 2021 Article: 288
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study Anthony TawiahGeorge Baffour PipimEvans Adei Original Paper 16 September 2021 Article: 287
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations Akash A. DeshmukhJatin G. BhattSnehanshu Pal Original Paper 15 September 2021 Article: 286
Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods Ni WangKai LiZhijian Wu Original Paper 15 September 2021 Article: 285
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-\(\pi\)-acceptor system Hitler LouisLinda P. IfedioraYusuff L. Moshood Original Paper 13 September 2021 Article: 284
Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster Xiao SangMaryam Derakhshandeh Original Paper 13 September 2021 Article: 283
Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen Mateus M. QuintanoWillian R. Rocha Original Paper 10 September 2021 Article: 282
Estimation of conjugated C = C bonds effective number and conjugation energy of carotenoids Eugene I. FinkelshteinRavshan S. Shamsiev Original Paper 10 September 2021 Article: 281
Correction to: Simple, reliable, and universal metrics of molecular planarity Tian Lu Correction 10 September 2021 Article: 280
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study Somayeh TohidiTavakkol TohidiParvin Hamdi Mohammadabad Original Paper 07 September 2021 Article: 279
The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study V. KumarR. Santosh Original Paper 06 September 2021 Article: 278
Rise of silicene and its applications in gas sensing Gurleen Kaur WaliaDeep Kamal Kaur RandhawaKanwalpreet Singh Malhi Review 05 September 2021 Article: 277
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics T. PooventhiranEphraim Felix MarondedzeRenjith Thomas Original Paper 04 September 2021 Article: 276