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 *

135 related articles for article (PubMed ID: 29166087)

  • 1. DFT/MRCI Hamiltonian for odd and even numbers of electrons.
    Heil A; Marian CM
    J Chem Phys; 2017 Nov; 147(19):194104. PubMed ID: 29166087
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Redesign of the DFT/MRCI Hamiltonian.
    Lyskov I; Kleinschmidt M; Marian CM
    J Chem Phys; 2016 Jan; 144(3):034104. PubMed ID: 26801017
    [TBL] [Abstract][Full Text] [Related]  

  • 3. On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function.
    Heil A; Kleinschmidt M; Marian CM
    J Chem Phys; 2018 Oct; 149(16):164106. PubMed ID: 30384728
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.
    Kleinschmidt M; Marian CM; Waletzke M; Grimme S
    J Chem Phys; 2009 Jan; 130(4):044708. PubMed ID: 19191405
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI.
    Seidu I; Neville SP; Kleinschmidt M; Heil A; Marian CM; Schuurman MS
    J Chem Phys; 2019 Oct; 151(14):144104. PubMed ID: 31615239
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions.
    Tatchen J; Kleinschmidt M; Marian CM
    J Chem Phys; 2009 Apr; 130(15):154106. PubMed ID: 19388735
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M; Tatchen J; Marian CM
    J Chem Phys; 2006 Mar; 124(12):124101. PubMed ID: 16599656
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone.
    Grein F
    J Chem Phys; 2009 Mar; 130(12):124118. PubMed ID: 19334819
    [TBL] [Abstract][Full Text] [Related]  

  • 10. High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States.
    Lu Z; Matsika S
    J Chem Theory Comput; 2012 Feb; 8(2):509-17. PubMed ID: 26596601
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR; Schreiber M; Sauer SP; Thiel W
    J Chem Phys; 2008 Sep; 129(10):104103. PubMed ID: 19044904
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A perturbative approximation to DFT/MRCI: DFT/MRCI(2).
    Neville SP; Schuurman MS
    J Chem Phys; 2022 Oct; 157(16):164103. PubMed ID: 36319437
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Electronic excitations in long polyenes revisited.
    Schmidt M; Tavan P
    J Chem Phys; 2012 Mar; 136(12):124309. PubMed ID: 22462859
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes.
    Escudero D; Thiel W
    J Chem Phys; 2014 May; 140(19):194105. PubMed ID: 24852528
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.
    Li Z; Liu W
    J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Excited states of dibromine monoxide (Br2O): MRCI, coupled cluster, and density functional studies.
    Grein F
    J Phys Chem A; 2010 May; 114(20):6157-63. PubMed ID: 20420420
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Erratum: "DFT/MRCI Hamiltonian for odd and even numbers of electrons" [J. Chem. Phys. 147, 194104 (2017)].
    Heil A; Marian CM
    J Chem Phys; 2019 Jun; 150(21):219902. PubMed ID: 31176354
    [No Abstract]   [Full Text] [Related]  

  • 18. Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2.
    Grein F
    J Chem Phys; 2007 Jan; 126(3):034313. PubMed ID: 17249877
    [TBL] [Abstract][Full Text] [Related]  

  • 19. High-multiplicity natural orbitals in multireference configuration interaction for excited state potential energy surfaces.
    Lu Z; Matsika S
    J Phys Chem A; 2013 Aug; 117(32):7421-30. PubMed ID: 23713823
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 7.