Journal of Molecular Modeling

Titel Veröffentlichungsdatum Sprache Zitate
Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study2024/01/01English
Discrimination of leucine and isoleucine via fragmentation by electromagnetic field2023/12/14English
A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach2023/12/12English
A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs)2023/12/12English
A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations2024/01/18English
Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis2023/10/24English
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation2023/10/09English
A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis2023/10/09English
Simulated study on CH4 adsorption by Shanxi gas-fat coal at different moisture contents2023/10/09English
Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study2023/10/23English
Adsorption of some cationic dyes onto two models of graphene oxide2023/11/18English
CO2 reduction reaction on Sc-doped nanocages as catalysts2023/11/20English
DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene2023/10/25English
Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains2023/10/25English
Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n = 1 ~ 3) based on density functional theory2023/11/07English
Examining O$$_{2}$$ adsorption on pristine and defective popgraphene sheets: A DFT study2023/09/29English
Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer’s and Nasu-Hakola disease2023/11/01English
First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide2023/11/06English
Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation2024/03/28English
Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure2024/03/28English
Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations2024/03/13English
Exploring Jahn-Teller distortions: a local vibrational mode perspective2024/03/13English
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)2024/03/16English
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation2024/03/16English
Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment2024/03/16English
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene2024/03/20English
Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis2024/03/27English
In silico design of potential Mcl-1 peptide-based inhibitors2024/03/18English
Investigating the physical and optoelectronic characteristics of Co2ZrZ compounds: findings from computational analysis and thermoelectric evaluation2024/03/22English
Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole2024/03/14English