262 related articles for article (PubMed ID: 27004859)
1. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.
Roper IP; Besley NA
J Chem Phys; 2016 Mar; 144(11):114104. PubMed ID: 27004859
[TBL] [Abstract][Full Text] [Related]
2. Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules.
Fouda AAE; Besley NA
J Comput Chem; 2020 Apr; 41(11):1081-1090. PubMed ID: 31965597
[TBL] [Abstract][Full Text] [Related]
3. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
Isegawa M; Truhlar DG
J Chem Phys; 2013 Apr; 138(13):134111. PubMed ID: 23574212
[TBL] [Abstract][Full Text] [Related]
4. Quantum Chemical Calculations of X-ray Emission Spectroscopy.
Wadey JD; Besley NA
J Chem Theory Comput; 2014 Oct; 10(10):4557-64. PubMed ID: 26588149
[TBL] [Abstract][Full Text] [Related]
5. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
6. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.
Guan J; Wang F; Ziegler T; Cox H
J Chem Phys; 2006 Jul; 125(4):44314. PubMed ID: 16942149
[TBL] [Abstract][Full Text] [Related]
7. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.
Krykunov M; Seth M; Ziegler T
J Chem Phys; 2014 May; 140(18):18A502. PubMed ID: 24832310
[TBL] [Abstract][Full Text] [Related]
8. Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation.
Kühn M; Weigend F
J Chem Phys; 2015 Jan; 142(3):034116. PubMed ID: 25612698
[TBL] [Abstract][Full Text] [Related]
9. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.
Besley NA
J Chem Theory Comput; 2016 Oct; 12(10):5018-5025. PubMed ID: 27648835
[TBL] [Abstract][Full Text] [Related]
10. Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam.
Shu Y; Parker KA; Truhlar DG
J Phys Chem A; 2017 Dec; 121(51):9728-9735. PubMed ID: 29200293
[TBL] [Abstract][Full Text] [Related]
11. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).
Grimme S; Bannwarth C
J Chem Phys; 2016 Aug; 145(5):054103. PubMed ID: 27497535
[TBL] [Abstract][Full Text] [Related]
12. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
Petrenko T; Kossmann S; Neese F
J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
[TBL] [Abstract][Full Text] [Related]
13. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.
Liu J; Liang W
J Chem Phys; 2011 Jul; 135(1):014113. PubMed ID: 21744894
[TBL] [Abstract][Full Text] [Related]
14. Evaluating the Impact of the Tamm-Dancoff Approximation on X-ray Spectrum Calculations.
Fransson T; Pettersson LGM
J Chem Theory Comput; 2024 Mar; 20(5):2181-2191. PubMed ID: 38388006
[TBL] [Abstract][Full Text] [Related]
15. Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy.
Besley NA
Acc Chem Res; 2020 Jul; 53(7):1306-1315. PubMed ID: 32613827
[TBL] [Abstract][Full Text] [Related]
16. Double-hybrid density functional theory for excited electronic states of molecules.
Grimme S; Neese F
J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
[TBL] [Abstract][Full Text] [Related]
17. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
Besley NA; Peach MJ; Tozer DJ
Phys Chem Chem Phys; 2009 Nov; 11(44):10350-8. PubMed ID: 19890519
[TBL] [Abstract][Full Text] [Related]
18. Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides.
Seidu I; Krykunov M; Ziegler T
J Chem Theory Comput; 2015 Sep; 11(9):4041-53. PubMed ID: 26575900
[TBL] [Abstract][Full Text] [Related]
19. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.
Plötner J; Tozer DJ; Dreuw A
J Chem Theory Comput; 2010 Aug; 6(8):2315-24. PubMed ID: 26613488
[TBL] [Abstract][Full Text] [Related]
20. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.
Maier TM; Bahmann H; Arbuznikov AV; Kaupp M
J Chem Phys; 2016 Feb; 144(7):074106. PubMed ID: 26896975
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
