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 *

118 related articles for article (PubMed ID: 30219020)

  • 1. Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction.
    Holmberg N; Laasonen K
    J Chem Phys; 2018 Sep; 149(10):104702. PubMed ID: 30219020
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights.
    Wu Q; Kaduk B; Van Voorhis T
    J Chem Phys; 2009 Jan; 130(3):034109. PubMed ID: 19173512
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytic energy gradients for constrained DFT-configuration interaction.
    Kaduk B; Tsuchimochi T; Van Voorhis T
    J Chem Phys; 2014 May; 140(18):18A503. PubMed ID: 24832311
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.
    Mangaud E; de la Lande A; Meier C; Desouter-Lecomte M
    Phys Chem Chem Phys; 2015 Dec; 17(46):30889-903. PubMed ID: 26041466
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.
    Ren HS; Ming MJ; Ma JY; Li XY
    J Phys Chem A; 2013 Aug; 117(33):8017-25. PubMed ID: 23895675
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.
    Nakano H; Sato H
    J Chem Phys; 2017 Apr; 146(15):154101. PubMed ID: 28433020
    [TBL] [Abstract][Full Text] [Related]  

  • 7. PyCDFT: A Python package for constrained density functional theory.
    Ma H; Wang W; Kim S; Cheng MH; Govoni M; Galli G
    J Comput Chem; 2020 Jul; 41(20):1859-1867. PubMed ID: 32497321
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Extracting electron transfer coupling elements from constrained density functional theory.
    Wu Q; Van Voorhis T
    J Chem Phys; 2006 Oct; 125(16):164105. PubMed ID: 17092061
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Communication: Conical intersections using constrained density functional theory-configuration interaction.
    Kaduk B; Van Voorhis T
    J Chem Phys; 2010 Aug; 133(6):061102. PubMed ID: 20707553
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer.
    Mavros MG; Van Voorhis T
    J Chem Phys; 2015 Dec; 143(23):231102. PubMed ID: 26696039
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM; Coriani S; Helgaker T
    J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states.
    Yang CH; Yam C; Wang H
    Phys Chem Chem Phys; 2018 Jan; 20(4):2571-2584. PubMed ID: 29318238
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Electrocatalytic study of the hydrogen evolution reaction on MoS
    Singh A; Jain M; Bhumla P; Bhattacharya S
    Nanoscale Adv; 2023 Sep; 5(19):5332-5339. PubMed ID: 37767041
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Revisiting the Volmer-Heyrovský mechanism of hydrogen evolution on a nitrogen doped carbon nanotube: constrained molecular dynamics versus the nudged elastic band method.
    Kronberg R; Lappalainen H; Laasonen K
    Phys Chem Chem Phys; 2020 May; 22(19):10536-10549. PubMed ID: 31998914
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method.
    Melander M; Jónsson EÖ; Mortensen JJ; Vegge T; García Lastra JM
    J Chem Theory Comput; 2016 Nov; 12(11):5367-5378. PubMed ID: 27749068
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R; Truhlar DG
    J Phys Chem A; 2007 Sep; 111(35):8536-51. PubMed ID: 17691756
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Nonadiabatic couplings from a variational excited state method based on constrained DFT.
    Ramos P; Pavanello M
    J Chem Phys; 2021 Jan; 154(1):014110. PubMed ID: 33412866
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Direct calculation of electron transfer parameters through constrained density functional theory.
    Wu Q; Van Voorhis T
    J Phys Chem A; 2006 Jul; 110(29):9212-8. PubMed ID: 16854035
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory.
    Pijeau S; Hohenstein EG
    J Chem Theory Comput; 2017 Mar; 13(3):1130-1146. PubMed ID: 28157312
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases.
    Hong G; Rosta E; Warshel A
    J Phys Chem B; 2006 Oct; 110(39):19570-4. PubMed ID: 17004821
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.