-
21
Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study
Published 2025-01-01Subjects: Get full text
Article -
22
Visualizing lone pairs and quantifying their bonding in solids with tight-binding Wannier models from first principles
Published 2025-01-01Subjects: Get full text
Article -
23
Quantum Chemical Determination of Molecular Dye Candidates for Non-Invasive Bioimaging
Published 2024-12-01Subjects: Get full text
Article -
24
Photocatalytic properties of SrTiO₃ – Impact of (Co-)doping with Sc, Cr, Co, Ir and La
Published 2025-07-01Subjects: Get full text
Article -
25
-
26
Applications of density functional theory and machine learning in nanomaterials: A review
Published 2025-07-01Subjects: Get full text
Article -
27
Mechanistic investigation of CO2 hydrogenation to methanol on W-doped Cu surfaces
Published 2024-12-01Subjects: Get full text
Article -
28
Exploring Quantum Capacitance and Adsorption Energy of Alkali Metal on NiO Using First‐Principles DFT Calculations
Published 2025-05-01Subjects: Get full text
Article -
29
Cluster:Theoretical Study on the Paramagnetic Properties of Cluster CrPS4
Published 2023-04-01Subjects: Get full text
Article -
30
An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors
Published 2025-01-01Subjects: Get full text
Article -
31
Recent Advances in High-Entropy Ceramics: Synthesis Methods, Properties, and Emerging Applications
Published 2024-09-01Subjects: Get full text
Article -
32
-
33
Adsorption and molecular transformation mechanisms of mercury sulfide on mackinawite surfaces: A DFT-D3 study
Published 2025-05-01Subjects: Get full text
Article -
34
Structural, optoelectronic, mechanical and thermodynamic properties of AgMgX3(X= Cl, Br): A first principles study
Published 2025-08-01Subjects: “…Density functional theory…”
Get full text
Article -
35
Venlafaxine Interaction with Fullerene (C20): DFT Studies
Published 2022-11-01Subjects: Get full text
Article -
36
Computational and experimental evaluation of the corrosion inhibition of magnesium in the presence of acids/Esters in saline solutions
Published 2025-01-01Subjects: Get full text
Article -
37
The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal
Published 2024-10-01Subjects: “…density functional theory…”
Get full text
Article -
38
Accelerated predictions of the sublimation enthalpy of organic materials with machine learning
Published 2025-03-01Subjects: Get full text
Article -
39
-
40
The regulation on molecular properties of trans-cinnamaldehyde (trans-3-phenylprop-2-enaldehyde) by external physical electric field
Published 2025-07-01Subjects: Get full text
Article