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 *

177 related articles for article (PubMed ID: 15352796)

  • 1. Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis.
    Iyengar SS; Frisch MJ
    J Chem Phys; 2004 Sep; 121(11):5061-70. PubMed ID: 15352796
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
    Herbert JM; Head-Gordon M
    J Chem Phys; 2004 Dec; 121(23):11542-56. PubMed ID: 15634119
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets.
    Inada Y; Orita H
    J Comput Chem; 2008 Jan; 29(2):225-32. PubMed ID: 17565500
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
    J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Exploration of basis set issues for calculation of intermolecular interactions.
    Jakubikova E; Rappé AK; Bernstein ER
    J Phys Chem A; 2006 Aug; 110(31):9529-41. PubMed ID: 16884185
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS; Tuckerman ME
    J Chem Phys; 2006 Oct; 125(15):154507. PubMed ID: 17059272
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.
    Iyengar SS; Jakowski J
    J Chem Phys; 2005 Mar; 122(11):114105. PubMed ID: 15836199
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Hydrogen bonded OH-stretching vibration in the water dimer.
    Schofield DP; Lane JR; Kjaergaard HG
    J Phys Chem A; 2007 Feb; 111(4):567-72. PubMed ID: 17249744
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Three-dimensional ab initio potential-energy surface and rovibrational spectra of the H2-Kr complex.
    Zhou Y; Xie D
    J Chem Phys; 2005 Oct; 123(13):134323. PubMed ID: 16223304
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ab initio studies of crystalline nitromethane under high pressure.
    Zerilli FJ; Hooper JP; Kuklja MM
    J Chem Phys; 2007 Mar; 126(11):114701. PubMed ID: 17381222
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
    Li X; Iyengar SS
    J Chem Phys; 2010 Nov; 133(18):184105. PubMed ID: 21073211
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Microwave spectra of the Xe-N2 van der Waals complex: a comparison of experiment and theory.
    Wen Q; Jäger W
    J Chem Phys; 2005 Jun; 122(21):214310. PubMed ID: 15974741
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution.
    Kong J; Brown ST; Fusti-Molnar L
    J Chem Phys; 2006 Mar; 124(9):94109. PubMed ID: 16526847
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
    de Jong GT; Solà M; Visscher L; Bickelhaupt FM
    J Chem Phys; 2004 Nov; 121(20):9982-92. PubMed ID: 15549873
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
    VandeVondele J; Hutter J
    J Chem Phys; 2007 Sep; 127(11):114105. PubMed ID: 17887826
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.
    Niklasson AM; Weber V
    J Chem Phys; 2007 Aug; 127(6):064105. PubMed ID: 17705586
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE).
    Balabin RM
    J Chem Phys; 2010 Jun; 132(23):231101. PubMed ID: 20572680
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.
    Haycraft C; Li J; Iyengar SS
    J Chem Theory Comput; 2017 May; 13(5):1887-1901. PubMed ID: 28362491
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analysis of the segmented contraction of basis functions using density matrix theory.
    Custodio R; Gomes AS; Sensato FR; Trevas JM
    J Comput Chem; 2006 Nov; 27(15):1822-9. PubMed ID: 16981236
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.