BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

168 related articles for article (PubMed ID: 31050513)

  • 1. Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model.
    Garrido Torres JA; Jennings PC; Hansen MH; Boes JR; Bligaard T
    Phys Rev Lett; 2019 Apr; 122(15):156001. PubMed ID: 31050513
    [TBL] [Abstract][Full Text] [Related]  

  • 2. An automated nudged elastic band method.
    Kolsbjerg EL; Groves MN; Hammer B
    J Chem Phys; 2016 Sep; 145(9):094107. PubMed ID: 27608989
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following.
    Ásgeirsson V; Birgisson BO; Bjornsson R; Becker U; Neese F; Riplinger C; Jónsson H
    J Chem Theory Comput; 2021 Aug; 17(8):4929-4945. PubMed ID: 34275279
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation.
    Zhang J; Zhang H; Ye H; Zheng Y
    J Chem Phys; 2016 Sep; 145(9):094104. PubMed ID: 27608986
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Searching for Saddle Points by Using the Nudged Elastic Band Method:  An Implementation for Gas-Phase Systems.
    González-García N; Pu J; González-Lafont À; Lluch JM; Truhlar DG
    J Chem Theory Comput; 2006 Jul; 2(4):895-904. PubMed ID: 26633048
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Nudged elastic band calculations accelerated with Gaussian process regression.
    Koistinen OP; Dagbjartsdóttir FB; Ásgeirsson V; Vehtari A; Jónsson H
    J Chem Phys; 2017 Oct; 147(15):152720. PubMed ID: 29055305
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes.
    Zarkevich NA; Johnson DD
    J Chem Phys; 2015 Jan; 142(2):024106. PubMed ID: 25591337
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.
    Denzel A; Haasdonk B; Kästner J
    J Phys Chem A; 2019 Nov; 123(44):9600-9611. PubMed ID: 31617719
    [TBL] [Abstract][Full Text] [Related]  

  • 9. An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.
    Rong Z; Kitchaev D; Canepa P; Huang W; Ceder G
    J Chem Phys; 2016 Aug; 145(7):074112. PubMed ID: 27544092
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A Quadratically-Converging Nudged Elastic Band Optimizer.
    Bohner MU; Meisner J; Kästner J
    J Chem Theory Comput; 2013 Aug; 9(8):3498-504. PubMed ID: 26584106
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Curvature-weighted nudged elastic band method using the Riemann curvature.
    Mitsuta Y; Asada T
    J Comput Chem; 2023 Feb; 44(5):662-669. PubMed ID: 36380703
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
    Mitsuta Y; Asada T
    J Comput Chem; 2023 Sep; 44(23):1884-1897. PubMed ID: 37246800
    [TBL] [Abstract][Full Text] [Related]  

  • 13. R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry.
    Mathiesen NR; Jónsson H; Vegge T; García Lastra JM
    J Chem Theory Comput; 2019 May; 15(5):3215-3222. PubMed ID: 30892887
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Physical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Paths with a Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase Reactions.
    Teng C; Wang Y; Bao JL
    J Chem Theory Comput; 2024 May; 20(10):4308-4324. PubMed ID: 38720441
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations.
    Meyer R; Schmuck KS; Hauser AW
    J Chem Theory Comput; 2019 Nov; 15(11):6513-6523. PubMed ID: 31553610
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic Distances.
    Koistinen OP; Ásgeirsson V; Vehtari A; Jónsson H
    J Chem Theory Comput; 2019 Dec; 15(12):6738-6751. PubMed ID: 31638795
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A modified nudged elastic band algorithm with adaptive spring lengths.
    Mandelli D; Parrinello M
    J Chem Phys; 2021 Aug; 155(7):074103. PubMed ID: 34418926
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.
    Melander M; Laasonen K; Jónsson H
    J Chem Theory Comput; 2015 Mar; 11(3):1055-62. PubMed ID: 26579757
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Improving the efficiency of the NEB reaction path finding algorithm.
    Galván IF; Field MJ
    J Comput Chem; 2008 Jan; 29(1):139-43. PubMed ID: 17546677
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.