Journal of Molecular Modeling

Title Publication Date Language Citations
Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study2022/12/24English
TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading2023/01/14English
Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)2023/01/19English
Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic2024/04/18English
Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS22024/04/18English
Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering2024/04/23English
Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation2024/04/13English
Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation2024/04/19English
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog2024/04/19English
Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM2024/04/19English
Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom2024/04/19English
Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study2024/04/20English
Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study2024/04/22English
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study2024/04/16English
Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest2024/04/16English
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism2024/04/16English
Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein2024/04/16English
Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function2024/02/19English
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS2024/02/20English
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications2024/02/20English
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study2024/02/20English
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study2023/09/15English
Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation2023/09/09English
Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity2023/08/14English
The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides2023/08/28English
Role of graphene in scavenging methyl cations: a DFT study2023/08/30English
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights2023/08/30English
Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating2023/08/26English
The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations2023/08/26English
Information theory and thermodynamic properties of diatomic molecules using molecular potential2023/09/12English