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 *

150 related articles for article (PubMed ID: 37406209)

  • 21. Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.
    Berland K; Jiao Y; Lee JH; Rangel T; Neaton JB; Hyldgaard P
    J Chem Phys; 2017 Jun; 146(23):234106. PubMed ID: 28641426
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
    DiLabio GA; Johnson ER; Otero-de-la-Roza A
    Phys Chem Chem Phys; 2013 Aug; 15(31):12821-8. PubMed ID: 23803877
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies.
    Tu G; Carravetta V; Vahtras O; Agren H
    J Chem Phys; 2007 Nov; 127(17):174110. PubMed ID: 17994810
    [TBL] [Abstract][Full Text] [Related]  

  • 24. A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energies.
    Li HZ; Hu LH; Tao W; Gao T; Li H; Lu YH; Su ZM
    Int J Mol Sci; 2012; 13(7):8051-8070. PubMed ID: 22942689
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Size-independent neural networks based first-principles method for accurate prediction of heat of formation of fuels.
    Yang G; Wu J; Chen S; Zhou W; Sun J; Chen G
    J Chem Phys; 2018 Jun; 148(24):241738. PubMed ID: 29960359
    [TBL] [Abstract][Full Text] [Related]  

  • 26. MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods.
    Nandi S; Vegge T; Bhowmik A
    Sci Data; 2023 Nov; 10(1):783. PubMed ID: 37938558
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method.
    Kim H; Park JY; Choi S
    Sci Data; 2019 Jul; 6(1):109. PubMed ID: 31270326
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
    J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
    [TBL] [Abstract][Full Text] [Related]  

  • 29. A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.
    Gao T; Li H; Li W; Li L; Fang C; Li H; Hu L; Lu Y; Su ZM
    J Cheminform; 2016; 8():24. PubMed ID: 27148408
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Support vector machine regression (LS-SVM)--an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?
    Balabin RM; Lomakina EI
    Phys Chem Chem Phys; 2011 Jun; 13(24):11710-8. PubMed ID: 21594265
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies.
    Curtiss LA; Redfern PC; Raghavachari K
    J Chem Phys; 2005 Sep; 123(12):124107. PubMed ID: 16392475
    [TBL] [Abstract][Full Text] [Related]  

  • 32. BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
    Laghuvarapu S; Pathak Y; Priyakumar UD
    J Comput Chem; 2020 Mar; 41(8):790-799. PubMed ID: 31845368
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials.
    Prasad VK; Otero-de-la-Roza A; DiLabio GA
    J Chem Theory Comput; 2022 Apr; 18(4):2208-2232. PubMed ID: 35313106
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.
    Balabin RM; Lomakina EI
    J Chem Phys; 2009 Aug; 131(7):074104. PubMed ID: 19708729
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Computational methods in organic thermochemistry. 1. Hydrocarbon enthalpies and free energies of formation.
    Bond D
    J Org Chem; 2007 Jul; 72(15):5555-66. PubMed ID: 17580898
    [TBL] [Abstract][Full Text] [Related]  

  • 37. New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules.
    Schultz NE; Truhlar DG
    J Chem Theory Comput; 2005 Jan; 1(1):41-53. PubMed ID: 26641114
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning.
    Kranz JJ; Kubillus M; Ramakrishnan R; von Lilienfeld OA; Elstner M
    J Chem Theory Comput; 2018 May; 14(5):2341-2352. PubMed ID: 29579387
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Transition state structure and energetics of the N(2)O + X (X = Cl,Br) reactions.
    Lesar A; Hodoscek M
    J Chem Inf Comput Sci; 2002; 42(3):706-11. PubMed ID: 12086532
    [TBL] [Abstract][Full Text] [Related]  

  • 40. How to compute isomerization energies of organic molecules with quantum chemical methods.
    Grimme S; Steinmetz M; Korth M
    J Org Chem; 2007 Mar; 72(6):2118-26. PubMed ID: 17286442
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 8.