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 *

120 related articles for article (PubMed ID: 28177629)

  • 1. Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.
    Larentzos JP; Rice BM
    J Phys Chem A; 2017 Mar; 121(9):2001-2013. PubMed ID: 28177629
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2: transferability of ReaxFF models to C-H-N-O energetic materials.
    Rice BM; Larentzos JP; Byrd EF; Weingarten NS
    J Chem Theory Comput; 2015 Feb; 11(2):392-405. PubMed ID: 26580903
    [TBL] [Abstract][Full Text] [Related]  

  • 3. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials.
    Liu L; Liu Y; Zybin SV; Sun H; Goddard WA
    J Phys Chem A; 2011 Oct; 115(40):11016-22. PubMed ID: 21888351
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES). Part 1: ReaxFF models for cyclotrimethylene trinitramine (RDX) and 1,1-diamino-2,2-dinitroethene (FOX-7).
    Larentzos JP; Rice BM; Byrd EF; Weingarten NS; Lill JV
    J Chem Theory Comput; 2015 Feb; 11(2):381-91. PubMed ID: 26580902
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Development of a transferable reactive force field for cobalt.
    Labrosse MR; Johnson JK; van Duin AC
    J Phys Chem A; 2010 May; 114(18):5855-61. PubMed ID: 20394398
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Development and application of a ReaxFF reactive force field for hydrogen combustion.
    Agrawalla S; van Duin AC
    J Phys Chem A; 2011 Feb; 115(6):960-72. PubMed ID: 21261320
    [TBL] [Abstract][Full Text] [Related]  

  • 7. ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals.
    Huang HS; Ai LQ; van Duin ACT; Chen M; Lü YJ
    J Chem Phys; 2019 Sep; 151(9):094503. PubMed ID: 31492056
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics.
    Han SP; van Duin AC; Goddard WA; Strachan A
    J Phys Chem B; 2011 May; 115(20):6534-40. PubMed ID: 21542572
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression.
    Cawkwell MJ; Perriot R
    J Chem Phys; 2019 Jan; 150(2):024107. PubMed ID: 30646702
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO
    Heijmans K; Tranca IC; Smeulders DMJ; Vlugt TJH; Gaastra-Nedea SV
    J Chem Theory Comput; 2021 Jan; 17(1):322-329. PubMed ID: 33350819
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study.
    Du L; Jin S; Nie P; She C; Wang J
    Molecules; 2021 Aug; 26(16):. PubMed ID: 34443396
    [TBL] [Abstract][Full Text] [Related]  

  • 12. ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia.
    van Duin AC; Merinov BV; Jang SS; Goddard WA
    J Phys Chem A; 2008 Apr; 112(14):3133-40. PubMed ID: 18348544
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Parameterization of a reactive force field using a Monte Carlo algorithm.
    Iype E; Hütter M; Jansen AP; Nedea SV; Rindt CC
    J Comput Chem; 2013 May; 34(13):1143-54. PubMed ID: 23420666
    [TBL] [Abstract][Full Text] [Related]  

  • 14. ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems.
    van Duin AC; Merinov BV; Han SS; Dorso CO; Goddard WA
    J Phys Chem A; 2008 Nov; 112(45):11414-22. PubMed ID: 18925731
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition.
    Shan TR; van Duin AC; Thompson AP
    J Phys Chem A; 2014 Feb; 118(8):1469-78. PubMed ID: 24479769
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene.
    Xiao H; Shi X; Hao F; Liao X; Zhang Y; Chen X
    J Phys Chem A; 2017 Aug; 121(32):6135-6149. PubMed ID: 28723088
    [TBL] [Abstract][Full Text] [Related]  

  • 17. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
    Chenoweth K; van Duin AC; Goddard WA
    J Phys Chem A; 2008 Feb; 112(5):1040-53. PubMed ID: 18197648
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation.
    Shin YK; Kwak H; Zou C; Vasenkov AV; van Duin AC
    J Phys Chem A; 2012 Dec; 116(49):12163-74. PubMed ID: 23167515
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Optimization of a New Reactive Force Field for Silver-Based Materials.
    Dulong C; Madebene B; Monti S; Richardi J
    J Chem Theory Comput; 2020 Nov; 16(11):7089-7099. PubMed ID: 32871074
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.
    Hubin PO; Jacquemin D; Leherte L; Vercauteren DP
    J Comput Chem; 2016 Nov; 37(29):2564-72. PubMed ID: 27592688
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.