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 *

123 related articles for article (PubMed ID: 36440947)

  • 21. Convergence to the fixed-node limit in deep variational Monte Carlo.
    Schätzle Z; Hermann J; Noé F
    J Chem Phys; 2021 Mar; 154(12):124108. PubMed ID: 33810658
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Multidimensional Free Energy and Accelerated Quantum Library Methods Provide a Gateway to Glycoenzyme Conformational, Electronic, and Reaction Mechanisms.
    Naidoo KJ; Bruce-Chwatt T; Senapathi T; Hillebrand M
    Acc Chem Res; 2021 Nov; 54(22):4120-4130. PubMed ID: 34726899
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.
    Gendron F; Páez-Hernández D; Notter FP; Pritchard B; Bolvin H; Autschbach J
    Chemistry; 2014 Jun; 20(26):7994-8011. PubMed ID: 24848696
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
    Li X; Iyengar SS
    J Chem Phys; 2010 Nov; 133(18):184105. PubMed ID: 21073211
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron.
    Park SJ; Schwartz BJ
    J Chem Theory Comput; 2022 Aug; 18(8):4973-4982. PubMed ID: 35834750
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.
    Miura M; Aoki Y
    J Comput Chem; 2009 Nov; 30(14):2213-30. PubMed ID: 19266480
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.
    Mills JD; Ben-Nun M; Rollin K; Bromley MW; Li J; Hinde RJ; Winstead CL; Sheehy JA; Boatz JA; Langhoff PW
    J Phys Chem B; 2016 Aug; 120(33):8321-37. PubMed ID: 27232159
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Convergence study of a Schrödinger-equation algorithm and structure-factor determination from the wavefunction.
    Bethanis K; Tzamalis P; Hountas A; Tsoucaris G
    Acta Crystallogr A; 2008 Jul; 64(Pt 4):450-8. PubMed ID: 18560161
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Scalable decision support at the point of care: a substitutable electronic health record app for monitoring medication adherence.
    Bosl W; Mandel J; Jonikas M; Ramoni RB; Kohane IS; Mandl KD
    Interact J Med Res; 2013 Jul; 2(2):e13. PubMed ID: 23876796
    [TBL] [Abstract][Full Text] [Related]  

  • 31. InteraChem: Exploring Excited States in Virtual Reality with
    Wang Y; Seritan S; Lahana D; Ford JE; Valentini A; Hohenstein EG; Martínez TJ
    J Chem Theory Comput; 2022 Jun; 18(6):3308-3317. PubMed ID: 35649124
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Richardson-Gaudin mean-field for strong correlation in quantum chemistry.
    Johnson PA; Fecteau CÉ; Berthiaume F; Cloutier S; Carrier L; Gratton M; Bultinck P; De Baerdemacker S; Van Neck D; Limacher P; Ayers PW
    J Chem Phys; 2020 Sep; 153(10):104110. PubMed ID: 32933287
    [TBL] [Abstract][Full Text] [Related]  

  • 33. QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.
    Kim J; Baczewski AT; Beaudet TD; Benali A; Bennett MC; Berrill MA; Blunt NS; Borda EJL; Casula M; Ceperley DM; Chiesa S; Clark BK; Clay RC; Delaney KT; Dewing M; Esler KP; Hao H; Heinonen O; Kent PRC; Krogel JT; Kylänpää I; Li YW; Lopez MG; Luo Y; Malone FD; Martin RM; Mathuriya A; McMinis J; Melton CA; Mitas L; Morales MA; Neuscamman E; Parker WD; Pineda Flores SD; Romero NA; Rubenstein BM; Shea JAR; Shin H; Shulenburger L; Tillack AF; Townsend JP; Tubman NM; Van Der Goetz B; Vincent JE; Yang DC; Yang Y; Zhang S; Zhao L
    J Phys Condens Matter; 2018 May; 30(19):195901. PubMed ID: 29582782
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Spin-coupled theory for 'N electrons in M orbitals' active spaces.
    Karadakov PB; Cooper DL; Duke BJ; Li J
    J Phys Chem A; 2012 Jul; 116(26):7238-44. PubMed ID: 22690866
    [TBL] [Abstract][Full Text] [Related]  

  • 35. X-ray constrained spin-coupled technique: theoretical details and further assessment of the method.
    Genoni A; Macetti G; Franchini D; Pieraccini S; Sironi M
    Acta Crystallogr A Found Adv; 2019 Nov; 75(Pt 6):778-797. PubMed ID: 31692454
    [TBL] [Abstract][Full Text] [Related]  

  • 36. NeuroPycon: An open-source python toolbox for fast multi-modal and reproducible brain connectivity pipelines.
    Meunier D; Pascarella A; Altukhov D; Jas M; Combrisson E; Lajnef T; Bertrand-Dubois D; Hadid V; Alamian G; Alves J; Barlaam F; Saive AL; Dehgan A; Jerbi K
    Neuroimage; 2020 Oct; 219():117020. PubMed ID: 32522662
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals.
    Rao L; Wang F
    J Chem Phys; 2022 Mar; 156(12):124308. PubMed ID: 35364895
    [TBL] [Abstract][Full Text] [Related]  

  • 38. On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis.
    Volkov A; Koritsanszky T; Chodkiewicz M; King HF
    J Comput Chem; 2009 Jul; 30(9):1379-91. PubMed ID: 19031414
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Modeling the electronic states and magnetic properties derived from the f
    Solis-Céspedes E; Páez-Hernández D
    Dalton Trans; 2017 Apr; 46(14):4834-4843. PubMed ID: 28349155
    [TBL] [Abstract][Full Text] [Related]  

  • 40. ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.
    Zahariev F; De Silva N; Gordon MS; Windus TL; Pérez García M
    J Chem Inf Model; 2017 Mar; 57(3):391-396. PubMed ID: 28169538
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.