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 *

157 related articles for article (PubMed ID: 32892622)

  • 1. Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities.
    Grotjahn R; Lauter GJ; Haasler M; Kaupp M
    J Phys Chem A; 2020 Oct; 124(40):8346-8358. PubMed ID: 32892622
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method.
    Kozłowska J; Schwilk M; Roztoczyńska A; Bartkowiak W
    Phys Chem Chem Phys; 2018 Nov; 20(46):29374-29388. PubMed ID: 30451255
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei.
    Schattenberg CJ; Lehmann M; Bühl M; Kaupp M
    J Chem Theory Comput; 2022 Jan; 18(1):273-292. PubMed ID: 34968062
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.
    Amin EA; Truhlar DG
    J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981
    [TBL] [Abstract][Full Text] [Related]  

  • 5. How well can parametrized and parameter-free double-hybrid approximations predict response properties of hydrogen-bonded systems? Dipole polarizabilities of water nanoclusters as a working model.
    Alipour M
    J Phys Chem A; 2013 May; 117(21):4506-13. PubMed ID: 23676119
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 7. How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values.
    Hait D; Head-Gordon M
    J Chem Theory Comput; 2018 Apr; 14(4):1969-1981. PubMed ID: 29562129
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals.
    Mack F; Schattenberg CJ; Kaupp M; Weigend F
    J Phys Chem A; 2020 Oct; 124(41):8529-8539. PubMed ID: 32955886
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density.
    Kaupp M; Wodyński A; Arbuznikov AV; Fürst S; Schattenberg CJ
    Acc Chem Res; 2024 Jul; 57(13):1815-1826. PubMed ID: 38905497
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left-Right Correlation.
    Haasler M; Maier TM; Grotjahn R; Gückel S; Arbuznikov AV; Kaupp M
    J Chem Theory Comput; 2020 Sep; 16(9):5645-5657. PubMed ID: 32697913
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Toward a correct treatment of core properties with local hybrid functionals.
    Haasler M; Maier TM; Kaupp M
    J Comput Chem; 2023 Dec; 44(32):2461-2477. PubMed ID: 37635647
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Validation of double-hybrid density functionals for electric response properties of transition-metal systems: a new paradigm based on physical considerations.
    Alipour M
    J Phys Chem A; 2013 Apr; 117(13):2884-90. PubMed ID: 23521703
    [TBL] [Abstract][Full Text] [Related]  

  • 14. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry.
    Hait D; Head-Gordon M
    Phys Chem Chem Phys; 2018 Aug; 20(30):19800-19810. PubMed ID: 30028466
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants.
    Schattenberg CJ; Kaupp M
    J Phys Chem A; 2021 Apr; 125(12):2697-2707. PubMed ID: 33730855
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
    Verma P; Truhlar DG
    Phys Chem Chem Phys; 2017 May; 19(20):12898-12912. PubMed ID: 28474021
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.
    Bulat FA; Toro-Labbé A; Champagne B; Kirtman B; Yang W
    J Chem Phys; 2005 Jul; 123(1):014319. PubMed ID: 16035847
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Local hybrid functionals: an assessment for thermochemical kinetics.
    Kaupp M; Bahmann H; Arbuznikov AV
    J Chem Phys; 2007 Nov; 127(19):194102. PubMed ID: 18035874
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.
    Hammond JR; Govind N; Kowalski K; Autschbach J; Xantheas SS
    J Chem Phys; 2009 Dec; 131(21):214103. PubMed ID: 19968333
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.