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 *

142 related articles for article (PubMed ID: 34642711)

  • 1. Automated reaction mechanisms and kinetics based transition state search process AMK-gau_xtb and its application to the substitution reaction of the nitroso group in 2,4,6-trinitrotoluene by hydroxide anion in the aqueous phase.
    Zhang G; Li J; Long B; Liu Z
    Phys Chem Chem Phys; 2021 Oct; 23(41):23673-23683. PubMed ID: 34642711
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer.
    Zhang G; Li J; Liang X; Liu Z
    J Comput Chem; 2022 Aug; 43(22):1513-1523. PubMed ID: 35567577
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods.
    Dohm S; Bursch M; Hansen A; Grimme S
    J Chem Theory Comput; 2020 Mar; 16(3):2002-2012. PubMed ID: 32074450
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory.
    Menzel JP; Kloppenburg M; Belić J; de Groot HJM; Visscher L; Buda F
    J Comput Chem; 2021 Oct; 42(26):1885-1894. PubMed ID: 34278594
    [TBL] [Abstract][Full Text] [Related]  

  • 5. High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.
    Neugebauer H; Bädorf B; Ehlert S; Hansen A; Grimme S
    J Comput Chem; 2023 Oct; 44(27):2120-2129. PubMed ID: 37401535
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN).
    Bylaska EJ; Tratnyek PG; Torralba-Sanchez TL; Edwards KC; Dixon DA; Pignatello JJ; Xu W
    J Phys Chem A; 2022 Dec; 126(48):9059-9075. PubMed ID: 36417759
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.
    Cheng CY; Wibowo-Teale AM
    J Chem Theory Comput; 2023 Sep; 19(18):6226-6241. PubMed ID: 37672773
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Theoretical and experimental insights into the mechanism of the nucleophilic addition of water and methanol to dicyanonitrosomethanide.
    Izgorodina EI; Chesman AS; Turner DR; Deacon GB; Batten SR
    J Phys Chem B; 2010 Dec; 114(49):16517-27. PubMed ID: 21086972
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Theoretical analysis of gas-phase front-side attack identity S(N)2(C) and S(N)2(Si) reactions with retention of configuration.
    Yang ZZ; Ding YL; Zhao DX
    J Phys Chem A; 2009 May; 113(18):5432-45. PubMed ID: 19354223
    [TBL] [Abstract][Full Text] [Related]  

  • 10. tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics.
    Rodríguez A; Rodríguez-Fernández R; A Vázquez S; L Barnes G; J P Stewart J; Martínez-Núñez E
    J Comput Chem; 2018 Sep; 39(23):1922-1930. PubMed ID: 30247766
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
    Jacobson LD; Bochevarov AD; Watson MA; Hughes TF; Rinaldo D; Ehrlich S; Steinbrecher TB; Vaitheeswaran S; Philipp DM; Halls MD; Friesner RA
    J Chem Theory Comput; 2017 Nov; 13(11):5780-5797. PubMed ID: 28957627
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides.
    Xiong Y; Zhan CG
    J Phys Chem A; 2006 Nov; 110(46):12644-52. PubMed ID: 17107116
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 14. TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input.
    Stuyver T
    J Comput Chem; 2024 Oct; 45(27):2308-2317. PubMed ID: 38850166
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation.
    Cong Y; Zhai Y; Chen X; Li H
    Int J Mol Sci; 2022 Nov; 23(21):. PubMed ID: 36362159
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations.
    Zhang Y; Xu C; Lan Z
    J Chem Theory Comput; 2023 Dec; 19(23):8718-8731. PubMed ID: 38031422
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Modeling pyranose ring pucker in carbohydrates using machine learning and semi-empirical quantum chemical methods.
    Kong L; Bryce RA
    J Comput Chem; 2022 Nov; 43(30):2009-2022. PubMed ID: 36165294
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An ab initio study on thermal rearrangement reactions of 1-silylprop-2-en-1-ol H3SiCH(OH)CH=CH2.
    Yu Y; Feng S; Feng D
    J Phys Chem A; 2005 Apr; 109(16):3663-8. PubMed ID: 16839032
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A theoretical insight into the reaction mechanisms of a 2,4,6-trinitrotoluene nitroso metabolite with thiols for toxic effects.
    Zhou Y; Liu X; Jiang W; Shu Y; Xu G
    Toxicol Res (Camb); 2019 Mar; 8(2):270-276. PubMed ID: 30997026
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems.
    Knattrup Y; Kubečka J; Wu H; Jensen F; Elm J
    RSC Adv; 2024 Jun; 14(28):20048-20055. PubMed ID: 38911834
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.