Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation Ehsan H. SabbarHazim A. Al-ZubaidiIftikhar M. Ali Original Paper 31 August 2023 Article: 302
An adsorption isotherm identification method based on CNN-LSTM neural network Kaidi LiuXiaohan XieHui Zhang Original Paper 31 August 2023 Article: 301
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights Ishita ChopraSaraswati Kumari OlaVeena Dhayal Original Paper 30 August 2023 Article: 300
Role of graphene in scavenging methyl cations: a DFT study Baharul Islam LaskarAbhishek Kumar MishraPradeep Kumar Shukla Original Paper 30 August 2023 Article: 299
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview Henrique de Castro Silva JuniorUhil AntunesEduardo Ceretta Moreira Original Paper 29 August 2023 Article: 298
The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides Amor ToumiatAbdelghani May Original Paper 28 August 2023 Article: 297
Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating Song-Kyun RiJin-Hyok KangKyong-Sik Ju Original Paper 26 August 2023 Article: 296
The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations Nan WuZi-Qiang DuanYan-Hong Bai Original Paper 26 August 2023 Article: 295
Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr2+ encapsulation in different solvent medium Rajesh PatidarHariom GuptaAman Savita Original Paper 25 August 2023 Article: 294
Nanoscale friction behavior and deformation during copper chemical mechanical polishing process Thi-Thuy Binh NgoVan-Thuc NguyenTe-Hua Fang Original Paper 24 August 2023 Article: 293
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure Zi-Jian SunHui LiWeihua Zhu Original Paper 24 August 2023 Article: 292
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid Wirachai PorninRatchanee PhatchanaWichien Sang-aroon Original Paper 24 August 2023 Article: 291
A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one) Tarik BoutadghartRachida Ghailane Original Paper 23 August 2023 Article: 290
The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study Yan ZhangHong ZhangLibao An Original Paper 23 August 2023 Article: 289
A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide Hassan ChataouiAyoub Abdelkader MekkaouiSoufiane El Houssame Original Paper 23 August 2023 Article: 288
Fractal nature of benzene stacking interactions Nenad JovanovićMihajlo EtinskiIvana M. Stanković Original Paper 23 August 2023 Article: 287
Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI Yueteng WangDerong ZhangLi Liang Original Paper 23 August 2023 Article: 286
CO to formaldehyde transformation study on pristine and Au-modified BaTiO3(001) through DFT calculations Víctor E. Comparán-PadillaMaría Teresa Romero-de la CruzOdilia Pérez-Camacho Original Paper 23 August 2023 Article: 285
A semiempirical method optimized for modeling proteins James J. P. StewartAnna C. Stewart Original Paper Open access 22 August 2023 Article: 284
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation Xian LiZhichao ZhangYijun Wang Original Paper 22 August 2023 Article: 283
In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cells ZaroonNuman yousafHamid Bashir Original Paper 22 August 2023 Article: 282
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST Mohammed Nooraldeen Mahmod Al-QattanMohd Nizam Mordi Original Paper 16 August 2023 Article: 281
Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane Anas Ouled AitounaAli BarhoumiAbdellah Zeroual Original Paper 15 August 2023 Article: 280
DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene Cristina CuautliMelany Loeza-RuanoErwin García-Hernández Original Paper 15 August 2023 Article: 279
Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity Lei YangWen-Lang LiuWei Zheng Original Paper 14 August 2023 Article: 278
Möbius carbon nanobelts interacting with heavy metal nanoclusters C. AguiarN. DattaniI. Camps Original Paper 10 August 2023 Article: 277
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes Feride Akman Original Paper 09 August 2023 Article: 276
Adsorption behavior of O2 on U–Nb surface: a first-principles study Yizhi ZengMingao QinYongtao Zhou Original Paper 08 August 2023 Article: 275
Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods Varsha GautamMirtunjai MishraDevesh Kumar Original Paper 07 August 2023 Article: 274
Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications Ruifa JinXinhao ZhangWenmin Xiao Original Paper 05 August 2023 Article: 273
Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules Alaa DHARI JAWAD Al- BayatiF. Al-dolaimyAli Hashiem Alsaalamy Original Paper 04 August 2023 Article: 272