BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

257 related articles for article (PubMed ID: 26575749)

  • 1. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.
    Li SL; Truhlar DG
    J Chem Theory Comput; 2015 Jul; 11(7):3123-30. PubMed ID: 26575749
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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.
    Yang K; Peverati R; Truhlar DG; Valero R
    J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y; Otsuka T; Nakai H
    J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection.
    Li SL; Truhlar DG
    J Chem Phys; 2014 Sep; 141(10):104106. PubMed ID: 25217903
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory.
    Peverati R; Truhlar DG
    Phys Chem Chem Phys; 2012 Aug; 14(32):11363-70. PubMed ID: 22801459
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.
    Heßelmann A
    J Chem Theory Comput; 2015 Apr; 11(4):1607-20. PubMed ID: 26574370
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.
    van Meer R; Gritsenko OV; Baerends EJ
    J Chem Theory Comput; 2014 Oct; 10(10):4432-41. PubMed ID: 26588140
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
    Isegawa M; Peverati R; Truhlar DG
    J Chem Phys; 2012 Dec; 137(24):244104. PubMed ID: 23277925
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A long-range-corrected time-dependent density functional theory.
    Tawada Y; Tsuneda T; Yanagisawa S; Yanai T; Hirao K
    J Chem Phys; 2004 May; 120(18):8425-33. PubMed ID: 15267767
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.
    Xu X; Yang KR; Truhlar DG
    J Chem Theory Comput; 2014 May; 10(5):2070-84. PubMed ID: 26580534
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
    Tao J; Tretiak S; Zhu JX
    J Chem Phys; 2008 Feb; 128(8):084110. PubMed ID: 18315036
    [TBL] [Abstract][Full Text] [Related]  

  • 15. TDDFT diagnostic testing and functional assessment for triazene chromophores.
    Peach MJ; Le Sueur CR; Ruud K; Guillaume M; Tozer DJ
    Phys Chem Chem Phys; 2009 Jun; 11(22):4465-70. PubMed ID: 19475164
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.
    Verma P; Wang Y; Ghosh S; He X; Truhlar DG
    J Phys Chem A; 2019 Apr; 123(13):2966-2990. PubMed ID: 30707029
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory.
    Maier TM; Bahmann H; Kaupp M
    J Chem Theory Comput; 2015 Sep; 11(9):4226-37. PubMed ID: 26575918
    [TBL] [Abstract][Full Text] [Related]  

  • 19. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).
    Song JW; Watson MA; Hirao K
    J Chem Phys; 2009 Oct; 131(14):144108. PubMed ID: 19831434
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 13.