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 *

321 related articles for article (PubMed ID: 23483590)

  • 21. Microsolvation and hydrogen bond interactions in Glycine Dipeptide: molecular dynamics and density functional theory studies.
    Yogeswari B; Kanakaraju R; Boopathi S; Kolandaivel P
    J Mol Graph Model; 2012 May; 35():11-20. PubMed ID: 22481074
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Quantum chemical studies of mononuclear zinc species of hydration and hydrolysis.
    Zhu M; Pan G
    J Phys Chem A; 2005 Aug; 109(33):7648-52. PubMed ID: 16834137
    [TBL] [Abstract][Full Text] [Related]  

  • 23. An efficient algorithm for energy gradients and orbital optimization in valence bond theory.
    Song L; Song J; Mo Y; Wu W
    J Comput Chem; 2009 Feb; 30(3):399-406. PubMed ID: 18629879
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
    Sebastian S; Sundaraganesan N; Karthikeiyan B; Srinivasan V
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):590-600. PubMed ID: 21195659
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional theory.
    Sajan D; Joseph L; Vijayan N; Karabacak M
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):85-98. PubMed ID: 21775197
    [TBL] [Abstract][Full Text] [Related]  

  • 26. The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory.
    Canotilho J; Castro RA
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Aug; 76(3-4):395-400. PubMed ID: 20418154
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Structure of isolated 1,4-butanediol: combination of MP2 calculations, NBO analysis, and matrix-isolation infrared spectroscopy.
    Jesus AJ; Rosado MT; Reva I; Fausto R; Eusébio ME; Redinha JS
    J Phys Chem A; 2008 May; 112(20):4669-78. PubMed ID: 18444635
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Experimental (FT-IR and FT-Raman) and theoretical (HF and DFT) investigation, NMR, NBO, electronic properties and frequency estimation analyses on 2,4,5-trichlorobenzene sulfonyl chloride.
    Gayathri R; Arivazhagan M
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():311-25. PubMed ID: 22771567
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Chemical bonding in view of electron charge density and kinetic energy density descriptors.
    Jacobsen H
    J Comput Chem; 2009 May; 30(7):1093-102. PubMed ID: 19090572
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Quantum chemical studies, natural bond orbital analysis and thermodynamic function of 2,5-dichlorophenylisocyanate.
    Saravanan S; Balachandran V
    Spectrochim Acta A Mol Biomol Spectrosc; 2014; 120():351-64. PubMed ID: 24200649
    [TBL] [Abstract][Full Text] [Related]  

  • 31. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
    Muthu S; Elamurugu Porchelvi E
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():275-86. PubMed ID: 23845985
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4'-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods.
    Sheela NR; Muthu S; Sampathkrishnan S
    Spectrochim Acta A Mol Biomol Spectrosc; 2014; 120():237-51. PubMed ID: 24184626
    [TBL] [Abstract][Full Text] [Related]  

  • 33. GIAO, DFT, AIM and NBO analysis of the N-H...O intramolecular hydrogen-bond influence on the 1J(N,H) coupling constant in push-pull diaminoenones.
    Afonin AV; Ushakov IA; Vashchenko AV; Kondrashov EV; Rulev AY
    Magn Reson Chem; 2010 Sep; 48(9):661-70. PubMed ID: 20661903
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.
    Chen Z; Chen X; Wu W
    J Chem Phys; 2013 Apr; 138(16):164119. PubMed ID: 23635123
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H₂O: DFT quantum mechanical calculations.
    Ramos JM; de M Cruz MT; Costa AC; Ondar GF; Ferreira GB; Raniero L; Martin AA; Versiane O; Téllez Soto CA
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():1041-51. PubMed ID: 22925980
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Red- and blue-shifted hydrogen bonds: the Bent rule from quantum theory of atoms in molecules perspective.
    Grabowski SJ
    J Phys Chem A; 2011 Nov; 115(45):12789-99. PubMed ID: 21830803
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.
    Bellucci MA; Coker DF
    J Chem Phys; 2011 Jul; 135(4):044115. PubMed ID: 21806098
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Theoretical investigation of 5-(2-acetoxyethyl)-6-methylpyrimidin-2,4-dione: conformational study, NBO and NLO analysis, molecular structure and NMR spectra.
    Pir H; Günay N; Tamer Ö; Avcı D; Atalay Y
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():331-42. PubMed ID: 23685800
    [TBL] [Abstract][Full Text] [Related]  

  • 40. FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: a comparison to form 2.
    Srivastava A; Mishra R; Tandon P; Bansal AK
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar; 104():409-18. PubMed ID: 23277180
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 17.