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 *

214 related articles for article (PubMed ID: 23609967)

  • 1. A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.
    Godtliebsen IH; Christiansen O
    Phys Chem Chem Phys; 2013 Jul; 15(25):10035-48. PubMed ID: 23609967
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm.
    Thomsen B; Hansen MB; Seidler P; Christiansen O
    J Chem Phys; 2012 Mar; 136(12):124101. PubMed ID: 22462829
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states.
    Godtliebsen IH; Christiansen O
    J Chem Phys; 2015 Oct; 143(13):134108. PubMed ID: 26450293
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.
    Christiansen O
    Phys Chem Chem Phys; 2007 Jun; 9(23):2942-53. PubMed ID: 17551617
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Vibrational coupled cluster theory.
    Christiansen O
    J Chem Phys; 2004 Feb; 120(5):2149-59. PubMed ID: 15268353
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Tensor decomposition and vibrational coupled cluster theory.
    Godtliebsen IH; Thomsen B; Christiansen O
    J Phys Chem A; 2013 Aug; 117(32):7267-79. PubMed ID: 23662994
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.
    Kongsted J; Christiansen O
    J Chem Phys; 2006 Sep; 125(12):124108. PubMed ID: 17014167
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
    Danecek P; Kapitán J; Baumruk V; Bednárová L; Kopecký V; Bour P
    J Chem Phys; 2007 Jun; 126(22):224513. PubMed ID: 17581069
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.
    Hansen MB; Christiansen O; Hättig C
    J Chem Phys; 2009 Oct; 131(15):154101. PubMed ID: 20568841
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Vibrational excitation energies from vibrational coupled cluster response theory.
    Seidler P; Christiansen O
    J Chem Phys; 2007 May; 126(20):204101. PubMed ID: 17552748
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation.
    Carbonnière P; Erba A; Richter F; Dovesi R; Rerat M
    J Chem Theory Comput; 2020 May; 16(5):3343-3351. PubMed ID: 32275427
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.
    Seidler P; Hansen MB; Gyorffy W; Toffoli D; Christiansen O
    J Chem Phys; 2010 Apr; 132(16):164105. PubMed ID: 20441256
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory.
    Zoccante A; Seidler P; Hansen MB; Christiansen O
    J Chem Phys; 2012 May; 136(20):204118. PubMed ID: 22667551
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.
    Christiansen O
    Phys Chem Chem Phys; 2012 May; 14(19):6672-87. PubMed ID: 22491444
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Vibrational coupled cluster response theory: a general implementation.
    Seidler P; Sparta M; Christiansen O
    J Chem Phys; 2011 Feb; 134(5):054119. PubMed ID: 21303104
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces.
    Madsen D; Christiansen O; König C
    Phys Chem Chem Phys; 2018 Jan; 20(5):3445-3456. PubMed ID: 29333551
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of absolute Raman scattering cross-sections using vibrational self-consistent field/vibrational configuration interaction wave functions.
    Carvalho JR; Vidal LN
    J Comput Chem; 2022 Aug; 43(22):1484-1494. PubMed ID: 35731622
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions.
    Hansen MB; Seidler P; Gyorffy W; Christiansen O
    J Chem Phys; 2010 Sep; 133(11):114102. PubMed ID: 20866121
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.