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 *

309 related articles for article (PubMed ID: 27131535)

  • 1. On the benefits of localized modes in anharmonic vibrational calculations for small molecules.
    Panek PT; Jacob CR
    J Chem Phys; 2016 Apr; 144(16):164111. PubMed ID: 27131535
    [TBL] [Abstract][Full Text] [Related]  

  • 2. On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction.
    Panek PT; Hoeske AA; Jacob CR
    J Chem Phys; 2019 Feb; 150(5):054107. PubMed ID: 30736699
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes.
    Panek PT; Jacob CR
    Chemphyschem; 2014 Oct; 15(15):3365-77. PubMed ID: 25080397
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Optimized coordinates for anharmonic vibrational structure theories.
    Yagi K; Keçeli M; Hirata S
    J Chem Phys; 2012 Nov; 137(20):204118. PubMed ID: 23205992
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI.
    Brüggemann J; Wolter M; Jacob CR
    J Chem Phys; 2022 Dec; 157(24):244107. PubMed ID: 36586972
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Optimizing Vibrational Coordinates To Modulate Intermode Coupling.
    Zimmerman PM; Smereka P
    J Chem Theory Comput; 2016 Apr; 12(4):1883-91. PubMed ID: 26914536
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.
    Ziegler B; Rauhut G
    J Chem Theory Comput; 2019 Jul; 15(7):4187-4196. PubMed ID: 31244129
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA; Chaban GM; Dopfer O; Gerber RB
    J Phys Chem A; 2007 Aug; 111(31):7374-81. PubMed ID: 17500546
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Hybrid Optimized and Localized Vibrational Coordinates.
    Klinting EL; König C; Christiansen O
    J Phys Chem A; 2015 Nov; 119(44):11007-21. PubMed ID: 26447859
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Tuning vibrational mode localization with frequency windowing.
    Cheng X; Talbot JJ; Steele RP
    J Chem Phys; 2016 Sep; 145(12):124112. PubMed ID: 27782624
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface.
    Erba A; Maul J; Ferrabone M; Carbonnière P; Rérat M; Dovesi R
    J Chem Theory Comput; 2019 Jun; 15(6):3755-3765. PubMed ID: 31038943
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?
    Pfeiffer F; Rauhut G; Feller D; Peterson KA
    J Chem Phys; 2013 Jan; 138(4):044311. PubMed ID: 23387588
    [TBL] [Abstract][Full Text] [Related]  

  • 13. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.
    Keçeli M; Hirata S; Yagi K
    J Chem Phys; 2010 Jul; 133(3):034110. PubMed ID: 20649311
    [TBL] [Abstract][Full Text] [Related]  

  • 14. On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides.
    Pele L; Gerber RB
    J Chem Phys; 2008 Apr; 128(16):165105. PubMed ID: 18447509
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates.
    Cheng X; Steele RP
    J Chem Phys; 2014 Sep; 141(10):104105. PubMed ID: 25217902
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods.
    Erba A; Maul J; Ferrabone M; Dovesi R; Rérat M; Carbonnière P
    J Chem Theory Comput; 2019 Jun; 15(6):3766-3777. PubMed ID: 31038948
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates.
    Hanson-Heine MW
    J Chem Phys; 2015 Oct; 143(16):164104. PubMed ID: 26520495
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator.
    Klinting EL; Lauvergnat D; Christiansen O
    J Chem Theory Comput; 2020 Jul; 16(7):4505-4520. PubMed ID: 32422041
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions.
    Seidler P; Kongsted J; Christiansen O
    J Phys Chem A; 2007 Nov; 111(44):11205-13. PubMed ID: 17474728
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.
    Rodriguez-Garcia V; Yagi K; Hirao K; Iwata S; Hirata S
    J Chem Phys; 2006 Jul; 125(1):014109. PubMed ID: 16863289
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 16.