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 *

292 related articles for article (PubMed ID: 26588757)

  • 1. Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers.
    Nayyar IH; Batista ER; Tretiak S; Saxena A; Smith DL; Martin RL
    J Chem Theory Comput; 2013 Feb; 9(2):1144-54. PubMed ID: 26588757
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
    J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles.
    Nunzi F; Agrawal S; Selloni A; De Angelis F
    J Chem Theory Comput; 2015 Feb; 11(2):635-45. PubMed ID: 26579599
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory.
    Réal F; Vallet V; Marian C; Wahlgren U
    J Chem Phys; 2007 Dec; 127(21):214302. PubMed ID: 18067352
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals.
    Körzdörfer T; Brédas JL
    Acc Chem Res; 2014 Nov; 47(11):3284-91. PubMed ID: 24784485
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.
    Hedegård ED; Heiden F; Knecht S; Fromager E; Jensen HJ
    J Chem Phys; 2013 Nov; 139(18):184308. PubMed ID: 24320275
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Optical properties of (GaAs)n clusters (n = 2-16).
    Gutsev GL; O'Neal RH; Saha BC; Mochena MD; Johnson E; Bauschlicher CW
    J Phys Chem A; 2008 Oct; 112(43):10728-35. PubMed ID: 18834095
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Singlet and triplet excitons and charge polarons in cycloparaphenylenes: a density functional theory study.
    Liu J; Adamska L; Doorn SK; Tretiak S
    Phys Chem Chem Phys; 2015 Jun; 17(22):14613-22. PubMed ID: 25971627
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2008 Jul; 129(3):034101. PubMed ID: 18647010
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
    Kornobis K; Kumar N; Lodowski P; Jaworska M; Piecuch P; Lutz JJ; Wong BM; Kozlowski PM
    J Comput Chem; 2013 May; 34(12):987-1004. PubMed ID: 23335227
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory.
    Sun H; Autschbach J
    J Chem Theory Comput; 2014 Mar; 10(3):1035-47. PubMed ID: 26580181
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
    Begam K; Bhandari S; Maiti B; Dunietz BD
    J Chem Theory Comput; 2020 May; 16(5):3287-3293. PubMed ID: 32309951
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores.
    Grotjahn R; Maier TM; Michl J; Kaupp M
    J Chem Theory Comput; 2017 Oct; 13(10):4984-4996. PubMed ID: 28862856
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W).
    Li S; Dixon DA
    J Phys Chem A; 2007 Nov; 111(43):11093-9. PubMed ID: 17929780
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.
    Senn F; Krykunov M
    J Phys Chem A; 2015 Oct; 119(42):10575-81. PubMed ID: 26393421
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.
    Guido CA; Jacquemin D; Adamo C; Mennucci B
    J Chem Theory Comput; 2015 Dec; 11(12):5782-90. PubMed ID: 26642990
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM; De Proft F; Tozer DJ
    J Chem Phys; 2008 Jul; 129(4):044110. PubMed ID: 18681637
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.