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Study on the electronics and structural properties of transition metal–doped La2Mo2O9 Priyanshi GaurBrijesh Kumar PandeyPriyanshu Srivastava Original Paper 01 March 2024 Article: 91
Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms Zenan HuangYing WangJindong Niu Original Paper 01 March 2024 Article: 90
A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel Seyed Masoud BadakhshianBabak MehmandoustMohammad Hashemian Original Paper 29 February 2024 Article: 89
A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent Amina BenaliaAbdelali BoukaoudAdel Krid Original Paper 29 February 2024 Article: 88
Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches Ridha BendaasYahia BekkarBenamira Messaoud Original Paper 28 February 2024 Article: 87
Temperature-dependent failure of atomically thin MoTe2 A. S. M. Redwan HaiderAhmad Fatehi Ali Mohammed HezamMd. Rezwanul Karim Original Paper 28 February 2024 Article: 86
Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study Monsurat Alarape RaimiAbdullah Ola RajeeHitler Louis Original Paper 27 February 2024 Article: 85
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties Haitao LiuPeng ChenXianfeng Wei Original Paper 26 February 2024 Article: 84
The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field Jun ChenJiani XuCongming Ma Original Paper 26 February 2024 Article: 83
Correction to: Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type Wolfhard H. G. Koch Correction Open access 23 February 2024 Article: 82
Anisotropies in electronic densities and electrostatic potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine Ponnadurai RamasamiJane S. Murray Brief Report 23 February 2024 Article: 81
Structural, electronic and thermoelectric properties of monolayer TiSe2 Uttam PaliwalPradeep TanwarK. B. Joshi Original Paper 22 February 2024 Article: 80
Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal–organic framework Mohamed EssalhiNajmeddine FerhiAdela Abidi Original Paper 22 February 2024 Article: 79
In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors Ekambaram GayathiriPalanisamy PrakashSubramanian Deepika Priyadharshini Original Paper 22 February 2024 Article: 78
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications Anusha DubeyNaincy PanditAjay Singh Verma Original Paper 20 February 2024 Article: 77
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study Faiza ShafiqAdeel MubarikSaad M. Alshehri Original Paper 20 February 2024 Article: 76
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS Xiaotong YangGuili LiuGuoying Zhang Original Paper 20 February 2024 Article: 75
Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function E. OmugbeE. S. EyubeK. O. Emeje Original Paper 19 February 2024 Article: 74
COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction Mohammed Abobakr Al-MaariHanee F. HizaddinAdeeb Hayyan Original Paper 17 February 2024 Article: 73
Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations Jie LiXiaozhen FanXing Liu Original Paper 17 February 2024 Article: 72
Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation Xin LiYuying WangZhichao Zhang Original Paper 13 February 2024 Article: 71
Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells Omar BritelHanane EtabtiMohammed Mcharfi Original Paper 13 February 2024 Article: 70
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process Weixi LuJiachun Li Original Paper 13 February 2024 Article: 69
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation Chenyu ZhouLanmeng YanRongchun Han Original Paper 13 February 2024 Article: 68
Formic acid stability in different solvents by DFT calculations Raphael da Silva AlvimAntonio Esio BrescianiRita Maria Brito Alves Original Paper 12 February 2024 Article: 67
Total absorption spectrum of benzene aggregates obtained from two different approaches Ricardo MontserratRicardo R. OliveiraAlexandre B. Rocha Original Paper 12 February 2024 Article: 66
Employing neural density functionals to generate potential energy surfaces B JijilaV. NirmalaA. Rajagopal Original Paper 10 February 2024 Article: 65
Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics Enyong SunYanqing ZhaoGuozhong Wang Original Paper 08 February 2024 Article: 64
First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS2 Ran WeiGuili LiuGuoying Zhang Original Paper 07 February 2024 Article: 63
N2 reduction to NH3 on surfaces of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 catalysts Chou-Yi HsuMohammed Ahmed MustafaLiguan Nai Original Paper 07 February 2024 Article: 62
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies Akshay UttarkarVibha RaoVidya Niranjan Original Paper 07 February 2024 Article: 61
Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach J Mariya Sneha RaniP AkkarshanaLakshmanan Muthulakshmi Original Paper 07 February 2024 Article: 60
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations Messaoud CaidDjamel RachedYoucef Rached Original Paper 06 February 2024 Article: 59
A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3–12) Constantinos D. Zeinalipour-Yazdi Original Paper 03 February 2024 Article: 58