Publications
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Morphological Control for High Performance, Solution‐Processed Planar Heterojunction Perovskite Solar Cells
Organometal trihalide perovskite based solar cells have exhibited the highest efficiencies to‐date when incorporated into mesostructured composites. However, thin solid films of...
ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)<sub>3</sub>)<sub>2</sub> + H<sub>2</sub> Oxidative Addition
The new ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) approach has been proposed and shown to be successful in reproducing benchmark calculation...
Dye-Sensitized Solar Cells with Conversion Efficiency of 11.1%
Dye-sensitized solar cells (DSCs) using titanium dioxide (TiO2) electrodes with different haze were investigated. It was found that the incident photon to current efficiency (IP...
Efficient evaluation of electrostatic potential with computerized optimized code
The computerized optimized code enables Multiwfn to carry out large scale electronstatic potential analyses for systems of considerable size.
Adsorption isotherm models: Classification, physical meaning, application and solving method
Adsorption is widely applied separation process, especially in environmental remediation, due to its low cost and high efficiency. Adsorption isotherm models can provide mechani...
On Turbulent Flow Near a Wall
y* h k* a* A* = = = = = = = = = = = = = = = = = = = = = = = = = = = = distance from wall pipe radius pipe diameter mean local velocity parallel to wall velocity fluctuations par...
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefu...
Relativistic Hartree–Fock X-ray and electron scattering factors
Kinematic X-ray and electron scattering factors, found with the use of relativistic Hartree–Fock atomic fields, are tabulated for 76 atoms and ions. Parametric fits to these are...