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 *

156 related articles for article (PubMed ID: 29944376)

  • 1. Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling.
    Szekeres B; Pártay LB; Mátyus E
    J Chem Theory Comput; 2018 Aug; 14(8):4353-4359. PubMed ID: 29944376
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies.
    Mielke SL; Truhlar DG
    J Chem Phys; 2016 Jan; 144(3):034110. PubMed ID: 26801023
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations.
    Lynch VA; Mielke SL; Truhlar DG
    J Chem Phys; 2004 Sep; 121(11):5148-62. PubMed ID: 15352807
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 5. An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.
    Cendagorta JR; Bačić Z; Tuckerman ME
    J Chem Phys; 2018 Mar; 148(10):102340. PubMed ID: 29544313
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Modeling quantum nuclei with perturbed path integral molecular dynamics.
    Poltavsky I; Tkatchenko A
    Chem Sci; 2016 Feb; 7(2):1368-1372. PubMed ID: 29910893
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient sampling of atomic configurational spaces.
    Pártay LB; Bartók AP; Csányi G
    J Phys Chem B; 2010 Aug; 114(32):10502-12. PubMed ID: 20701382
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum partition functions of composite particles in a hydrogen-helium plasma via path integral Monte Carlo.
    Wendland D; Ballenegger V; Alastuey A
    J Chem Phys; 2014 Nov; 141(18):184109. PubMed ID: 25399134
    [TBL] [Abstract][Full Text] [Related]  

  • 9. On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.
    Yamamoto T; Miller WH
    J Chem Phys; 2004 Feb; 120(7):3086-99. PubMed ID: 15268461
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems.
    Wilson BA; Gelb LD; Nielsen SO
    J Chem Phys; 2015 Oct; 143(15):154108. PubMed ID: 26493898
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique.
    Tafipolsky M; Schmid R
    J Comput Chem; 2005 Nov; 26(15):1579-91. PubMed ID: 16145654
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.
    Wang Q; Hammes-Schiffer S
    J Chem Phys; 2006 Nov; 125(18):184102. PubMed ID: 17115733
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.
    Mielke SL; Dinpajooh M; Siepmann JI; Truhlar DG
    J Chem Phys; 2013 Jan; 138(1):014110. PubMed ID: 23298031
    [TBL] [Abstract][Full Text] [Related]  

  • 14. High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.
    Lynch VA; Mielke SL; Truhlar DG
    J Phys Chem A; 2005 Nov; 109(44):10092-9. PubMed ID: 16838929
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accelerated path integral methods for atomistic simulations at ultra-low temperatures.
    Uhl F; Marx D; Ceriotti M
    J Chem Phys; 2016 Aug; 145(5):054101. PubMed ID: 27497533
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane.
    Mielke SL; Truhlar DG
    J Chem Phys; 2015 Jan; 142(4):044105. PubMed ID: 25637967
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Grid-based empirical improvement of molecular potential energy surfaces.
    Szidarovszky T; Császár AG
    J Phys Chem A; 2014 Aug; 118(32):6256-65. PubMed ID: 25079215
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions.
    Raymond N; Iouchtchenko D; Roy PN; Nooijen M
    J Chem Phys; 2018 May; 148(19):194110. PubMed ID: 30307181
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Polymer density functional approach to efficient evaluation of path integrals.
    Broukhno A; Vorontsov-Velyaminov PN; Bohr H
    Phys Rev E Stat Nonlin Soft Matter Phys; 2005 Oct; 72(4 Pt 2):046703. PubMed ID: 16383563
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals.
    Jasper AW; Gruey ZB; Harding LB; Georgievskii Y; Klippenstein SJ; Wagner AF
    J Phys Chem A; 2018 Feb; 122(6):1727-1740. PubMed ID: 29356534
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.