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 *

112 related articles for article (PubMed ID: 24691391)

  • 1. Theoretical study of small sodium-potassium alloy clusters through genetic algorithm and quantum chemical calculations.
    Silva MX; Galvão BR; Belchior JC
    Phys Chem Chem Phys; 2014 May; 16(19):8895-904. PubMed ID: 24691391
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 3. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I; Jurecka P; Hobza P
    J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
    [TBL] [Abstract][Full Text] [Related]  

  • 4. MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.
    Sedlak R; Riley KE; Řezáč J; Pitoňák M; Hobza P
    Chemphyschem; 2013 Mar; 14(4):698-707. PubMed ID: 23315749
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Exploring structures and energetics of large OCS clusters by correlated methods.
    Sahu N; Singh G; Gadre SR
    J Phys Chem A; 2013 Oct; 117(42):10964-72. PubMed ID: 24090091
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
    Mohan N; Vijayalakshmi KP; Koga N; Suresh CH
    J Comput Chem; 2010 Dec; 31(16):2874-82. PubMed ID: 20928850
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
    Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
    J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate ab initio binding energies of alkaline earth metal clusters.
    Lee JS
    J Phys Chem A; 2005 Dec; 109(51):11927-32. PubMed ID: 16366644
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
    Perczel A; Farkas O; Jákli I; Topol IA; Csizmadia IG
    J Comput Chem; 2003 Jul; 24(9):1026-42. PubMed ID: 12759903
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ab initio wavenumber accurate spectroscopy: 1CH2 and HCN vibrational levels on automatically generated IMLS potential energy surfaces.
    Dawes R; Wagner AF; Thompson DL
    J Phys Chem A; 2009 Apr; 113(16):4709-21. PubMed ID: 19371124
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.
    Reha D; Valdés H; Vondrásek J; Hobza P; Abu-Riziq A; Crews B; de Vries MS
    Chemistry; 2005 Nov; 11(23):6803-17. PubMed ID: 16092140
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

  • 13. High-level ab initio investigations on structures and energetics of N2O clusters.
    Yeole SD; Sahu N; Gadre SR
    J Phys Chem A; 2013 Sep; 117(36):8591-8. PubMed ID: 23621643
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P; Cerný J; Hobza P; Salahub DR
    J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
    [TBL] [Abstract][Full Text] [Related]  

  • 15. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
    Jurecka P; Hobza P
    J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
    Valdes H; Pluhácková K; Pitonák M; Rezác J; Hobza P
    Phys Chem Chem Phys; 2008 May; 10(19):2747-57. PubMed ID: 18464990
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Benchmark structures and binding energies of small water clusters with anharmonicity corrections.
    Temelso B; Archer KA; Shields GC
    J Phys Chem A; 2011 Nov; 115(43):12034-46. PubMed ID: 21910428
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface.
    Zhang J; Hase WL
    J Phys Chem A; 2010 Sep; 114(36):9635-43. PubMed ID: 20443540
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
    Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
    J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 6.