Nonlinear optical properties of azo sulfonamide derivatives Djebar HadjiBenamar BaroudiToufik Bensafi Original Paper 02 April 2024 Article: 117
The calculated electronic and optical properties of β-Ga2O3 based on the first principles Yan-Ru WangZhi-Xin BaiCheng-Lu Jiang Original Paper 02 April 2024 Article: 116
First-principles study of the effect of S-atom doping on the optoelectronic properties of stanene Mengting MaGuili LiuGuoying Zhang Original Paper 01 April 2024 Article: 115
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