BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

328 related articles for article (PubMed ID: 16375464)

  • 1. Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.
    Heyden A; Bell AT; Keil FJ
    J Chem Phys; 2005 Dec; 123(22):224101. PubMed ID: 16375464
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparison of methods for finding saddle points without knowledge of the final states.
    Olsen RA; Kroes GJ; Henkelman G; Arnaldsson A; Jónsson H
    J Chem Phys; 2004 Nov; 121(20):9776-92. PubMed ID: 15549851
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A growing string method for determining transition states: comparison to the nudged elastic band and string methods.
    Peters B; Heyden A; Bell AT; Chakraborty A
    J Chem Phys; 2004 May; 120(17):7877-86. PubMed ID: 15267702
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states.
    Goodrow A; Bell AT; Head-Gordon M
    J Chem Phys; 2008 Nov; 129(17):174109. PubMed ID: 19045335
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Transition state-finding strategies for use with the growing string method.
    Goodrow A; Bell AT; Head-Gordon M
    J Chem Phys; 2009 Jun; 130(24):244108. PubMed ID: 19566143
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Superlinearly converging dimer method for transition state search.
    Kästner J; Sherwood P
    J Chem Phys; 2008 Jan; 128(1):014106. PubMed ID: 18190184
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Optimization methods for finding minimum energy paths.
    Sheppard D; Terrell R; Henkelman G
    J Chem Phys; 2008 Apr; 128(13):134106. PubMed ID: 18397052
    [TBL] [Abstract][Full Text] [Related]  

  • 8. DL-FIND: an open-source geometry optimizer for atomistic simulations.
    Kästner J; Carr JM; Keal TW; Thiel W; Wander A; Sherwood P
    J Phys Chem A; 2009 Oct; 113(43):11856-65. PubMed ID: 19639948
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
    Klimeš J; Bowler DR; Michaelides A
    J Phys Condens Matter; 2010 Feb; 22(7):074203. PubMed ID: 21386381
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Mode-tracking based stationary-point optimization.
    Bergeler M; Herrmann C; Reiher M
    J Comput Chem; 2015 Jul; 36(19):1429-38. PubMed ID: 26073318
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Methods for finding transition states on reduced potential energy surfaces.
    Burger SK; Ayers PW
    J Chem Phys; 2010 Jun; 132(23):234110. PubMed ID: 20572692
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Finding the transition state without initial guess: the growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.
    Quapp W
    J Comput Chem; 2007 Aug; 28(11):1834-47. PubMed ID: 17342714
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Automated Transition State Searches without Evaluating the Hessian.
    Mallikarjun Sharada S; Zimmerman PM; Bell AT; Head-Gordon M
    J Chem Theory Comput; 2012 Dec; 8(12):5166-74. PubMed ID: 26593206
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A hierarchical transition state search algorithm.
    Del Campo JM; Köster AM
    J Chem Phys; 2008 Jul; 129(2):024107. PubMed ID: 18624516
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A growing string method for the reaction pathway defined by a Newton trajectory.
    Quapp W
    J Chem Phys; 2005 May; 122(17):174106. PubMed ID: 15910022
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Efficient exploration of reaction paths via a freezing string method.
    Behn A; Zimmerman PM; Bell AT; Head-Gordon M
    J Chem Phys; 2011 Dec; 135(22):224108. PubMed ID: 22168681
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.
    Tishchenko O; Truhlar DG
    J Chem Phys; 2010 Feb; 132(8):084109. PubMed ID: 20192292
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Efficient softest mode finding in transition states calculations.
    Leng J; Gao W; Shang C; Liu ZP
    J Chem Phys; 2013 Mar; 138(9):094110. PubMed ID: 23485280
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches.
    Sharada SM; Bell AT; Head-Gordon M
    J Chem Phys; 2014 Apr; 140(16):164115. PubMed ID: 24784261
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Biased gradient squared descent saddle point finding method.
    Duncan J; Wu Q; Promislow K; Henkelman G
    J Chem Phys; 2014 May; 140(19):194102. PubMed ID: 24852525
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 17.