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 *

136 related articles for article (PubMed ID: 32470307)

  • 1. Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wave Function Methods for Excitation Energies.
    Karbalaei Khani S; Marefat Khah A; Hättig C
    J Chem Theory Comput; 2020 Jul; 16(7):4554-4564. PubMed ID: 32470307
    [TBL] [Abstract][Full Text] [Related]  

  • 2. COSMO-RI-ADC(2) excitation energies and excited state gradients.
    Karbalaei Khani S; Marefat Khah A; Hättig C
    Phys Chem Chem Phys; 2018 Jun; 20(24):16354-16363. PubMed ID: 29707719
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.
    Caricato M; Scalmani G; Frisch MJ
    J Chem Phys; 2011 Jun; 134(24):244113. PubMed ID: 21721618
    [TBL] [Abstract][Full Text] [Related]  

  • 4. CCSD-PCM: improving upon the reference reaction field approximation at no cost.
    Caricato M
    J Chem Phys; 2011 Aug; 135(7):074113. PubMed ID: 21861562
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.
    Mewes JM; You ZQ; Wormit M; Kriesche T; Herbert JM; Dreuw A
    J Phys Chem A; 2015 May; 119(21):5446-64. PubMed ID: 25629414
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.
    Caricato M
    J Chem Phys; 2018 Apr; 148(13):134113. PubMed ID: 29626900
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2.
    Modesto-Costa L; Uhl E; Borges I
    J Comput Chem; 2015 Nov; 36(30):2260-9. PubMed ID: 26454252
    [TBL] [Abstract][Full Text] [Related]  

  • 8. UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution.
    Khani SK; Faber R; Santoro F; Hättig C; Coriani S
    J Chem Theory Comput; 2019 Feb; 15(2):1242-1254. PubMed ID: 30495951
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Performance of the COSMO solvation model for photoacidity and basicity in water.
    Ghiami-Shomami A; Hättig C
    J Comput Chem; 2023 Sep; 44(24):1941-1955. PubMed ID: 37309870
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.
    Caricato M
    J Chem Phys; 2013 Jul; 139(4):044116. PubMed ID: 23901969
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.
    Schieschke N; Di Remigio R; Frediani L; Heuser J; Höfener S
    J Comput Chem; 2017 Jul; 38(19):1693-1703. PubMed ID: 28514521
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2).
    Lunkenheimer B; Köhn A
    J Chem Theory Comput; 2013 Feb; 9(2):977-94. PubMed ID: 26588741
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution.
    Tsuru S; Sharma B; Nagasaka M; Hättig C
    J Phys Chem A; 2021 Aug; 125(33):7198-7206. PubMed ID: 34379425
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States.
    Sülzner N; Hättig C
    J Chem Theory Comput; 2024 Mar; 20(6):2462-2474. PubMed ID: 38449383
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Calculations of Electronic Excitation Energies and Excess Electric Dipole Moments of Solvated p-Nitroaniline with the EOM-CCSD-PCM Method.
    Lu SI; Gao LT
    J Phys Chem A; 2018 Jul; 122(29):6062-6070. PubMed ID: 29953231
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials.
    Sen R; Dreuw A; Faraji S
    Phys Chem Chem Phys; 2019 Feb; 21(7):3683-3694. PubMed ID: 30632554
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.
    Wälz G; Usvyat D; Korona T; Schütz M
    J Chem Phys; 2016 Feb; 144(8):084117. PubMed ID: 26931691
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes.
    Budzák Š; Mach P; Medved' M; Kysel' O
    Phys Chem Chem Phys; 2015 Jul; 17(27):17618-27. PubMed ID: 26051338
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches.
    Knippenberg S; Gieseking RL; Rehn DR; Mukhopadhyay S; Dreuw A; Brédas JL
    J Chem Theory Comput; 2016 Nov; 12(11):5465-5476. PubMed ID: 27715035
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.