These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

158 related articles for article (PubMed ID: 28045526)

  • 21. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
    Kleinschmidt M; Tatchen J; Marian CM
    J Comput Chem; 2002 Jun; 23(8):824-33. PubMed ID: 12012359
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation.
    Bannwarth C; Yu JK; Hohenstein EG; Martínez TJ
    J Chem Phys; 2020 Jul; 153(2):024110. PubMed ID: 32668944
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
    Li Z; Liu W
    J Chem Theory Comput; 2016 Jun; 12(6):2517-27. PubMed ID: 27159167
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.
    Li SL; Xu X; Truhlar DG
    Phys Chem Chem Phys; 2015 Aug; 17(31):20093-9. PubMed ID: 26088195
    [TBL] [Abstract][Full Text] [Related]  

  • 25. 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]  

  • 26. General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
    Bernard YA; Shao Y; Krylov AI
    J Chem Phys; 2012 May; 136(20):204103. PubMed ID: 22667536
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models.
    Kelterer AM; Uray G; Fabian WM
    J Mol Model; 2014 May; 20(5):2217. PubMed ID: 24740419
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.
    Peng D; Yang Y; Zhang P; Yang W
    J Chem Phys; 2014 Dec; 141(21):214102. PubMed ID: 25481124
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes.
    Grotjahn R; Kaupp M
    J Phys Chem A; 2021 Aug; 125(32):7099-7110. PubMed ID: 34370482
    [TBL] [Abstract][Full Text] [Related]  

  • 30. A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect.
    Wang F; Ziegler T
    J Chem Phys; 2005 Oct; 123(15):154102. PubMed ID: 16252937
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Propagator corrections to adiabatic time-dependent density-functional theory linear response theory.
    Casida ME
    J Chem Phys; 2005 Feb; 122(5):54111. PubMed ID: 15740314
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Assessing Excited State Methods by Adiabatic Excitation Energies.
    Send R; Kühn M; Furche F
    J Chem Theory Comput; 2011 Aug; 7(8):2376-86. PubMed ID: 26606613
    [TBL] [Abstract][Full Text] [Related]  

  • 33. 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]  

  • 34. 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]  

  • 35. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
    Goerigk L; Moellmann J; Grimme S
    Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation.
    Andreussi O; Knecht S; Marian CM; Kongsted J; Mennucci B
    J Chem Theory Comput; 2015 Feb; 11(2):655-66. PubMed ID: 26579601
    [TBL] [Abstract][Full Text] [Related]  

  • 37. 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]  

  • 38. Overcoming low orbital overlap and triplet instability problems in TDDFT.
    Peach MJ; Tozer DJ
    J Phys Chem A; 2012 Oct; 116(39):9783-9. PubMed ID: 22971224
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response.
    Hu C; Sugino O; Tateyama Y
    J Phys Condens Matter; 2009 Feb; 21(6):064229. PubMed ID: 21715931
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds.
    Di Meo F; Trouillas P; Adamo C; Sancho-García JC
    J Chem Phys; 2013 Oct; 139(16):164104. PubMed ID: 24182001
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 8.