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 *

112 related articles for article (PubMed ID: 38019644)

  • 1. Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory.
    Alías-Rodríguez M; Bonfrate S; Park W; Ferré N; Choi CH; Huix-Rotllant M
    J Phys Chem A; 2023 Dec; 127(49):10382-10392. PubMed ID: 38019644
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches.
    De Santis M; Vallet V; Gomes ASP
    Front Chem; 2022; 10():823246. PubMed ID: 35295974
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT.
    Huix-Rotllant M; Schwinn K; Pomogaev V; Farmani M; Ferré N; Lee S; Choi CH
    J Chem Theory Comput; 2023 Jan; 19(1):147-156. PubMed ID: 36574493
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy.
    Park W; Alías-Rodríguez M; Cho D; Lee S; Huix-Rotllant M; Choi CH
    J Chem Theory Comput; 2022 Oct; 18(10):6240-6250. PubMed ID: 36166346
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Spin-Polarization-Induced Preedge Transitions in the Sulfur K-Edge XAS Spectra of Open-Shell Transition-Metal Sulfates: Spectroscopic Validation of σ-Bond Electron Transfer.
    Frank P; Szilagyi RK; Gramlich V; Hsu HF; Hedman B; Hodgson KO
    Inorg Chem; 2017 Feb; 56(3):1080-1093. PubMed ID: 28068071
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models.
    De Vetta M; Menger MFSJ; Nogueira JJ; González L
    J Phys Chem B; 2018 Mar; 122(11):2975-2984. PubMed ID: 29481750
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost.
    Konecny L; Komorovsky S; Vicha J; Ruud K; Repisky M
    J Phys Chem A; 2023 Feb; 127(5):1360-1376. PubMed ID: 36722848
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Mechanism of L
    Maganas D; Kowalska JK; Van Stappen C; DeBeer S; Neese F
    J Chem Phys; 2020 Mar; 152(11):114107. PubMed ID: 32199419
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.
    Olson AC; Keith JM; Batista ER; Boland KS; Daly SR; Kozimor SA; MacInnes MM; Martin RL; Scott BL
    Dalton Trans; 2014 Dec; 43(46):17283-95. PubMed ID: 25311904
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements.
    Lestrange PJ; Nguyen PD; Li X
    J Chem Theory Comput; 2015 Jul; 11(7):2994-9. PubMed ID: 26575736
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate K-edge X-ray photoelectron and absorption spectra of g-C
    Zhang JR; Ma Y; Wang SY; Ding J; Gao B; Kan E; Hua W
    Phys Chem Chem Phys; 2019 Oct; 21(41):22819-22830. PubMed ID: 31608353
    [TBL] [Abstract][Full Text] [Related]  

  • 13. QM/MM calculation of solvent effects on absorption spectra of guanine.
    Parac M; Doerr M; Marian CM; Thiel W
    J Comput Chem; 2010 Jan; 31(1):90-106. PubMed ID: 19412906
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.
    Donahue CM; Pacheco JS; Keith JM; Daly SR
    Dalton Trans; 2014 Jun; 43(24):9189-201. PubMed ID: 24811926
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Measurement of Diphosphine σ-Donor and π-Acceptor Properties in d
    Lee K; Wei H; Blake AV; Donahue CM; Keith JM; Daly SR
    Inorg Chem; 2018 Aug; 57(16):10277-10286. PubMed ID: 30067355
    [TBL] [Abstract][Full Text] [Related]  

  • 16. DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding.
    Pederson JP; McDaniel JG
    J Chem Phys; 2022 May; 156(17):174105. PubMed ID: 35525663
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment.
    Rudolph J; Jacob CR
    Inorg Chem; 2018 Sep; 57(17):10591-10607. PubMed ID: 30113840
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Experimental and theoretical correlations between vanadium K-edge X-ray absorption and Kβ emission spectra.
    Rees JA; Wandzilak A; Maganas D; Wurster NI; Hugenbruch S; Kowalska JK; Pollock CJ; Lima FA; Finkelstein KD; DeBeer S
    J Biol Inorg Chem; 2016 Sep; 21(5-6):793-805. PubMed ID: 27251139
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole.
    Ponzi A; Bernes E; Toffoli D; Fronzoni G; Callegari C; Ciavardini A; Di Fraia M; Richter R; Prince KC; Sa'adeh H; Devetta M; Faccialà D; Vozzi C; Avaldi L; Bolognesi P; Castrovilli MC; Catone D; Coreno M; Plekan O
    J Phys Chem A; 2021 May; 125(19):4160-4172. PubMed ID: 33961434
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids.
    Horbatenko Y; Sadiq S; Lee S; Filatov M; Choi CH
    J Chem Theory Comput; 2021 Feb; 17(2):848-859. PubMed ID: 33401894
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.