21 results on '"GARCÍA, J. C."'
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2. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
3. Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods
4. Shape effect of thickness of the NREL S815 profile on the performance of the H-rotor Darrieus turbine
5. Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models
6. Magnetostatic interaction in soft magnetic bilayer ribbons unambiguously identified by first-order reversal curve analysis
7. The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?
8. Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs
9. Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?
10. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds
11. Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods
12. Power spectral distributions of pseudo-turbulent bubbly flows
13. Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal
14. Disentangling molecular motions involved in the glass transition of a twist-bend nematic liquid crystal through dielectric studies
15. Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones
16. Further evidences of the quality of double-hybrid energy functionals for π-conjugated systems
17. Assessment of double-hybrid energy functionals for π-conjugated systems
18. On the role of the nonlocal Hartree–Fock exchange in ab initio quantum transport: H2 in Pt nanocontacts revisited
19. Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods
20. Spectral properties of the two-photon absorption and emission process
21. Assessing a new nonempirical density functional: Difficulties in treating π-conjugation effects
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