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285 results on '"excitation energies"'

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1. Implementation of time-dependent Hartree–Fock in real space

2. Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen‐ and sulfur disubstituted heteroporphyrins.

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3. Coupled cluster theory on modern heterogeneous supercomputers.

4. Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4.

5. Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4.

6. Performance of the COSMO solvation model for photoacidity and basicity in water.

7. Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers

8. Coupled cluster theory on modern heterogeneous supercomputers

9. Assessing non-nested configurations of multifidelity machine learning for quantum-chemical properties

10. Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster theory.

13. Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

14. Subspace methods for the simulation of molecular response properties on a quantum computer

15. Photodissociation of pyrrole-ammonia clusters below 218 nm: Quenching of statistical decomposition pathways under clustering conditions

18. DFT/TD-DFT ANALYSIS OF 2-CHLORO-7-METHYLQUINOLINE-3-CARBALDEHYDE USING COMPUTER COMPUTING METHOD.

23. QUESTDB: A database of highly accurate excitation energies for the electronic structure community.

25. Effect of dense plasma environment and external magnetic field on atomic structure and radiative properties of Ar XVII.

26. Keto‐enol tautomerism of the 4,5‐dimethyl‐2‐(2′‐hydroxyphenyl)imidazole in water solution: Modeling equilibrium between neutral forms and accurate assignment of the absorption bands.

27. Frozen-density embedding employing configuration interaction as a subsystem method.

28. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies.

29. Wavelengths and E1, E2, M1, and M2 line strengths in Nb XXX.

31. The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

32. Coupled cluster theory on modern heterogeneous supercomputers

33. Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

34. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions

35. A THEORETICAL EVALUATION OF ELECTROCONDUCTIVE PROPERTIES FOR [1,2,4]-TRIAZOLE 4N-SUBSTITUTED POLYMERS

36. Shell model description of the 0+ and 0− excited states in sd shell nuclei.

37. Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection.

38. Investigation of deformation effects on the decay properties of [formula omitted] Cluster states in 16O.

39. Study of the low energy spectrum of titanium by using QMC methods.

40. Computations of Ground State and Excitation Energies of Poly(3-methoxy-thiophene) and Poly(thienylene vinylene) from First Principles

42. A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD).

43. Energies and hyperfine structures of the 1s22s2p 3Po state of Be-like ions with Z = 11-18.

44. Fock space coupled cluster study of the 1 Π g state of the Li 2 molecule.

45. Towards a cost-effective modeling of fluorescence in the condensed phase.

47. Excitation Energies from Ensemble DFT.

48. Coupled cluster theory on modern heterogeneous supercomputers.

49. Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules.

50. Combining Multiconfiguration and Perturbation Methods: Perturbative Estimates of Core-Core Electron Correlation Contributions to Excitation Energies in Mg-Like Iron.