| MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study |
59 |
| Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches |
52 |
| The synergetic effects of Ti3C2 MXene and Pt as co-catalysts for highly efficient photocatalytic hydrogen evolution over g-C3N4 |
44 |
| Modeling gas-diffusion electrodes for CO2 reduction |
43 |
| Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis |
41 |
| Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis |
39 |
| Uncertainty estimates for magnetic relaxation times and magnetic relaxation parameters |
38 |
| Strain-tunable magnetic and electronic properties of monolayer CrI3 |
34 |
| Transition-metal dichalcogenides/Mg(OH)(2) van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study |
33 |
| A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions |
33 |
| Corrosion inhibition performance of newly synthesized 5-alkoxymethyl-8-hydroxyquinoline derivatives for carbon steel in 1 M HCl solution: experimental, DFT and Monte Carlo simulation studies |
32 |
| The role of PbI2 in CH3NH3PbI3 perovskite stability, solar cell parameters and device degradation |
32 |
| Thermal, electrochemical and radiolytic stabilities of ionic liquids |
32 |
| Single tungsten atom supported on N-doped graphyne as a high-performance electrocatalyst for nitrogen fixation under ambient conditions |
30 |
| Understanding the ionic conductivity maximum in doped ceria: trapping and blocking |
30 |
| A novel sponge-like 2D Ni/derivative heterostructure to strengthen microwave absorption performance |
29 |
| A universal approach for calculating the Judd-Ofelt parameters of RE3+ in powdered phosphors and its application for the beta-NaYF4:Er3+/Yb3+ phosphor derived from auto-combustion-assisted fluoridation |
29 |
| Computational screening of a single transition metal atom supported on the C2N monolayer for electrochemical ammonia synthesis |
29 |
| Excitation power dependent optical temperature behaviors in Mn4+ doped oxyfluoride Na2WO2F4 |
29 |
| Insights into exfoliation possibility of MAX phases to MXenes |
28 |
| A single boron atom doped boron nitride edge as a metal-free catalyst for N-2 fixation |
28 |
| Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures |
28 |
| Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution |
27 |
| Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study |
27 |
| Intriguing electronic and optical properties of two-dimensional Janus transition metal dichalcogenides |
27 |
| Coupled double triplet state in singlet fission |
27 |
| Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? |
26 |
| Effective electron-hole separation over a controllably constructed WP/UiO-66/CdS heterojunction to achieve efficiently improved visible-light-driven photocatalytic hydrogen evolution |
26 |
| New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions |
25 |
| Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations |
24 |
| A rechargeable aluminum- ion battery based on a VS2 nanosheet cathode |
24 |
| Tunable interlayer coupling and Schottky barrier in graphene and Janus MoSSe heterostructures by applying an external field |
23 |
| Computational understanding of the structural and electronic properties of the GeS-graphene contact |
23 |
| Nanocatalysts for hydrogen evolution reactions |
23 |
| Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors |
23 |
| Size-dependent magnetic and inductive heating properties of Fe3O4 nanoparticles: scaling laws across the superparamagnetic size |
22 |
| Understanding the co-loading and releasing of doxorubicin and paclitaxel using chitosan functionalized single-walled carbon nanotubes by molecular dynamics simulations |
22 |
| Oil/water separation based on natural materials with super-wettability: recent advances |
22 |
| Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism |
22 |
| Interlayer coupling and electric field tunable electronic properties and Schottky barrier in a graphene/bilayer-GaSe van der Waals heterostructure |
22 |
| First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers |
22 |
| Molecular cocrystals: design, charge-transfer and optoelectronic functionality |
22 |
| The role of nitrogen defects in graphitic carbon nitride for visible-light-driven hydrogen evolution |
22 |
| Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the Wrong'' direction? |
22 |
| Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfaces |
22 |
| Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data |
22 |
| Electronic structure, optical and photocatalytic performance of SiC-MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures |
21 |
| Pressure-induced strong ferroelectric polarization in tetra-phase perovskite CsPbBr3 |
21 |
| Enhancing absorption dominated microwave shielding in Co@C-PVDF nanocomposites through improved magnetization and graphitization of the Co@C-nanoparticles |
21 |
| Modeling of type IV and V sigmoidal adsorption isotherms |
21 |
