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 *

133 related articles for article (PubMed ID: 37450317)

  • 1. Hybrid Density Functional Tight Binding (DFTB)─Molecular Mechanics Approach for a Low-Cost Expansion of DFTB Applicability.
    Budiutama G; Li R; Manzhos S; Ihara M
    J Chem Theory Comput; 2023 Aug; 19(15):5189-5198. PubMed ID: 37450317
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.
    Li W; Kotsis K; Manzhos S
    Phys Chem Chem Phys; 2016 Jul; 18(29):19902-17. PubMed ID: 27400036
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms.
    Petraglia R; Corminboeuf C
    J Chem Theory Comput; 2013 Jul; 9(7):3020-5. PubMed ID: 26583983
    [TBL] [Abstract][Full Text] [Related]  

  • 4. SCC-DFTB Parameters for Fe-C Interactions.
    Liu C; Batista ER; Aguirre NF; Yang P; Cawkwell MJ; Jakubikova E
    J Phys Chem A; 2020 Nov; 124(46):9674-9682. PubMed ID: 33164521
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States.
    Sun W; Fan G; van der Heide T; McSloy A; Frauenheim T; Aradi B
    J Chem Theory Comput; 2023 Jul; 19(13):3877-3888. PubMed ID: 37350192
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Modelling realistic TiO
    Selli D; Fazio G; Di Valentin C
    J Chem Phys; 2017 Oct; 147(16):164701. PubMed ID: 29096504
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Long-range correction for tight-binding TD-DFT.
    Humeniuk A; Mitrić R
    J Chem Phys; 2015 Oct; 143(13):134120. PubMed ID: 26450305
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.
    Wood RL; Young-Dixon BJ; Roy A; Gay BC; Johnson RL; Amin EA
    Theochem; 2010 Mar; 944(1-3):76-82. PubMed ID: 20401321
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks.
    Stöhr M; Medrano Sandonas L; Tkatchenko A
    J Phys Chem Lett; 2020 Aug; 11(16):6835-6843. PubMed ID: 32787209
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications.
    Mahmoudi Gahrouei M; Vlastos N; D'Souza R; Odogwu EC; de Sousa Oliveira L
    J Chem Theory Comput; 2024 May; 20(9):3976-3992. PubMed ID: 38708963
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression.
    Panosetti C; Engelmann A; Nemec L; Reuter K; Margraf JT
    J Chem Theory Comput; 2020 Apr; 16(4):2181-2191. PubMed ID: 32155065
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of GFN1-xTB for periodic optimization of metal organic frameworks.
    Nurhuda M; Perry CC; Addicoat MA
    Phys Chem Chem Phys; 2022 May; 24(18):10906-10914. PubMed ID: 35451436
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.
    Yang Y; Yu H; York D; Elstner M; Cui Q
    J Chem Theory Comput; 2008; 4(12):2067-2084. PubMed ID: 19352441
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods.
    Xu Y; Friedman R; Wu W; Su P
    J Chem Phys; 2021 May; 154(19):194106. PubMed ID: 34240911
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia.
    Hutama AS; Marlina LA; Chou CP; Irle S; Hofer TS
    ACS Omega; 2021 Aug; 6(31):20530-20548. PubMed ID: 34395999
    [TBL] [Abstract][Full Text] [Related]  

  • 16. An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT.
    Liu H; Seifert G; Di Valentin C
    J Chem Phys; 2019 Mar; 150(9):094703. PubMed ID: 30849917
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
    Bold BM; Sokolov M; Maity S; Wanko M; Dohmen PM; Kranz JJ; Kleinekathöfer U; Höfener S; Elstner M
    Phys Chem Chem Phys; 2020 May; 22(19):10500-10518. PubMed ID: 31950960
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen.
    Krishnapriyan A; Yang P; Niklasson AMN; Cawkwell MJ
    J Chem Theory Comput; 2017 Dec; 13(12):6191-6200. PubMed ID: 29039935
    [TBL] [Abstract][Full Text] [Related]  

  • 19. TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers.
    Alkan F; Aikens CM
    J Phys Chem C Nanomater Interfaces; 2018 Oct; 122(41):23639-23650. PubMed ID: 30364415
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory.
    Miyamoto K; Miller TF; Manby FR
    J Chem Theory Comput; 2016 Dec; 12(12):5811-5822. PubMed ID: 27749063
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.