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14 results on '"Ke, R."'

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1. Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations

2. Thermodynamics of the S2-to-S3 state transition of the oxygen-evolving complex of photosystem II

3. Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides

4. Anchor Points Reactive Potential for Bond-Breaking Reactions

5. Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

6. Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

7. Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

8. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

9. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

10. Potential energy surfaces of quintet and singlet O4

11. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

13. Global ab initio ground-state potential energy surface of N4

14. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

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