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 *

456 related articles for article (PubMed ID: 32073075)

  • 1. Automated exploration of the low-energy chemical space with fast quantum chemical methods.
    Pracht P; Bohle F; Grimme S
    Phys Chem Chem Phys; 2020 Apr; 22(14):7169-7192. PubMed ID: 32073075
    [TBL] [Abstract][Full Text] [Related]  

  • 2. CREST-A program for the exploration of low-energy molecular chemical space.
    Pracht P; Grimme S; Bannwarth C; Bohle F; Ehlert S; Feldmann G; Gorges J; Müller M; Neudecker T; Plett C; Spicher S; Steinbach P; Wesołowski PA; Zeller F
    J Chem Phys; 2024 Mar; 160(11):. PubMed ID: 38511658
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations.
    Grimme S
    J Chem Theory Comput; 2019 May; 15(5):2847-2862. PubMed ID: 30943025
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.
    Pracht P; Bauer CA; Grimme S
    J Comput Chem; 2017 Nov; 38(30):2618-2631. PubMed ID: 28861911
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods.
    Spicher S; Plett C; Pracht P; Hansen A; Grimme S
    J Chem Theory Comput; 2022 May; 18(5):3174-3189. PubMed ID: 35482317
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Theoretical study on conformational energies of transition metal complexes.
    Bursch M; Hansen A; Pracht P; Kohn JT; Grimme S
    Phys Chem Chem Phys; 2021 Jan; 23(1):287-299. PubMed ID: 33336657
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
    Gutten O; Bím D; Řezáč J; Rulíšek L
    J Chem Inf Model; 2018 Jan; 58(1):48-60. PubMed ID: 29182321
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods.
    Neugebauer H; Bohle F; Bursch M; Hansen A; Grimme S
    J Phys Chem A; 2020 Sep; 124(35):7166-7176. PubMed ID: 32786975
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.
    Grimme S; Bannwarth C; Dohm S; Hansen A; Pisarek J; Pracht P; Seibert J; Neese F
    Angew Chem Int Ed Engl; 2017 Nov; 56(46):14763-14769. PubMed ID: 28906074
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.
    Grimme S; Bohle F; Hansen A; Pracht P; Spicher S; Stahn M
    J Phys Chem A; 2021 May; 125(19):4039-4054. PubMed ID: 33688730
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods.
    Koopman J; Grimme S
    ACS Omega; 2019 Sep; 4(12):15120-15133. PubMed ID: 31552357
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods.
    Bursch M; Neugebauer H; Grimme S
    Angew Chem Int Ed Engl; 2019 Aug; 58(32):11078-11087. PubMed ID: 31141262
    [TBL] [Abstract][Full Text] [Related]  

  • 15. ONIOM meets
    Plett C; Katbashev A; Ehlert S; Grimme S; Bursch M
    Phys Chem Chem Phys; 2023 Jul; 25(27):17860-17868. PubMed ID: 37378957
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.
    Ehlert S; Stahn M; Spicher S; Grimme S
    J Chem Theory Comput; 2021 Jul; 17(7):4250-4261. PubMed ID: 34185531
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods.
    Pracht P; Bannwarth C
    J Chem Theory Comput; 2022 Oct; 18(10):6370-6385. PubMed ID: 36121838
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method.
    Bursch M; Hansen A; Grimme S
    Inorg Chem; 2017 Oct; 56(20):12485-12491. PubMed ID: 28981275
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 23.