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Chemical modification and doping of poly(p-phenylenes): A theoretical study Paulo Henrique S. PaulinoLuciana GuimarãesClebio S. Nascimento Jr. Original Paper 01 April 2024 Article: 114
Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation Elena Alvira Original Paper 28 March 2024 Article: 113
Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure Yimin Sun Original Paper 28 March 2024 Article: 112
Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis Anuj DebnathChandan K. Das Original Paper 27 March 2024 Article: 111
Investigating the physical and optoelectronic characteristics of Co2ZrZ compounds: findings from computational analysis and thermoelectric evaluation Mohammed HouariS. MesbahM. Matougui Original Paper 22 March 2024 Article: 110
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene Adebayo A. AdeniyiJeanet ConradieKarel G. Von Eschwege Original Paper Open access 20 March 2024 Article: 109
In silico design of potential Mcl-1 peptide-based inhibitors Naser FarajiNorelle L. DalyAhmad Yari Khosroushahi Original Paper 18 March 2024 Article: 108
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation Luis F. ResendeJosefredo R. Pliego Jr. Original Paper 16 March 2024 Article: 107
Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment Ali Abdullah IssaMaryam Dhary KamelDoaa S. El-Sayed Original Paper 16 March 2024 Article: 106
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH) Gregory A. Poskrebyshev Original Paper 16 March 2024 Article: 105
Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole Lulin LiJiawei ZhangYanhong Peng Original Paper 14 March 2024 Article: 104
Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations Jisna JoseJibin K. VarugheseThomas V. Mathew Original Paper 13 March 2024 Article: 103
Exploring Jahn-Teller distortions: a local vibrational mode perspective Mateus QuintanoRenaldo T. Moura Jr.Elfi Kraka Original Paper Open access 13 March 2024 Article: 102
Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles — a molecular dynamics simulation study Rafaela EliasqueviciKalil Bernardino Original Paper 11 March 2024 Article: 101
A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations Fatma GencFatma KandemirliSerap Senturk Dalgic Original Paper 11 March 2024 Article: 100
The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study R. SantoshS. ChandraPankaj Kumar Original Paper 11 March 2024 Article: 99
Bistriazolotriazole-tetramine: commendable energetic moiety and cation Rimpi DeviKalpana SharmaSrinivas Dharavath Original Paper 09 March 2024 Article: 98
Toxicity of persistent organic pollutants: a theoretical study Ana Martínez Original Paper Open access 07 March 2024 Article: 97
Chemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy Pablo A. Denis Original Paper 06 March 2024 Article: 96
Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction Yanshen ZhaoLu YangXingbin Wei Original Paper 06 March 2024 Article: 95
Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study Ying DaiGuili LiuGuoying Zhang Original Paper 05 March 2024 Article: 94
Computational insight into the crystal structures of cubane and azacubanes D. V. KhakimovI. V. SvitankoT. S. Pivina Original Paper 04 March 2024 Article: 93
Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study Xin WangXin YuanYing Bian Original Paper 02 March 2024 Article: 92
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