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: 37184015)

  • 1. High-performance strategies for the recent MRSF-TDDFT in GAMESS.
    Komarov K; Mironov V; Lee S; Pham BQ; Gordon MS; Choi CH
    J Chem Phys; 2023 May; 158(19):. PubMed ID: 37184015
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT).
    Lee S; Kim EE; Nakata H; Lee S; Choi CH
    J Chem Phys; 2019 May; 150(18):184111. PubMed ID: 31091897
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet-Triplet Energy Gaps.
    Horbatenko Y; Lee S; Filatov M; Choi CH
    J Phys Chem A; 2019 Sep; 123(37):7991-8000. PubMed ID: 31436418
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. How Beneficial Is the
    Horbatenko Y; Lee S; Filatov M; Choi CH
    J Chem Theory Comput; 2021 Feb; 17(2):975-984. PubMed ID: 33395286
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
    Herbert JM; Zhang X; Morrison AF; Liu J
    Acc Chem Res; 2016 May; 49(5):931-41. PubMed ID: 27100899
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory.
    Park W; Komarov K; Lee S; Choi CH
    J Phys Chem Lett; 2023 Oct; 14(39):8896-8908. PubMed ID: 37767969
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory.
    Lee S; Horbatenko Y; Filatov M; Choi CH
    J Phys Chem Lett; 2021 May; 12(19):4722-4728. PubMed ID: 33983029
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Accurate Spin-Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT.
    Komarov K; Park W; Lee S; Zeng T; Choi CH
    J Chem Theory Comput; 2023 Feb; 19(3):953-964. PubMed ID: 36655271
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Spin-state energies of heme-related models from spin-flip TDDFT calculations.
    Zhao H; Fang C; Gao J; Liu C
    Phys Chem Chem Phys; 2016 Oct; 18(42):29486-29494. PubMed ID: 27747345
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology.
    Pomogaev V; Lee S; Shaik S; Filatov M; Choi CH
    J Phys Chem Lett; 2021 Oct; 12(40):9963-9972. PubMed ID: 34617764
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Recent performance improvements to the DFT and TDDFT in GAMESS.
    Lasinski ME; Romero NA; Brown ST; Blaudeau JP
    J Comput Chem; 2012 Mar; 33(7):723-31. PubMed ID: 22241553
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT.
    Lee S; Shostak S; Filatov M; Choi CH
    J Phys Chem A; 2019 Aug; 123(30):6455-6462. PubMed ID: 31283235
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix.
    Lee S; Filatov M; Lee S; Choi CH
    J Chem Phys; 2018 Sep; 149(10):104101. PubMed ID: 30219009
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT).
    Baek YS; Lee S; Filatov M; Choi CH
    J Phys Chem A; 2021 Mar; 125(9):1994-2006. PubMed ID: 33651623
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
    Isegawa M; Truhlar DG
    J Chem Phys; 2013 Apr; 138(13):134111. PubMed ID: 23574212
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories.
    Isborn CM; Li X
    J Chem Phys; 2008 Nov; 129(20):204107. PubMed ID: 19045852
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.
    Zhang X; Herbert JM
    J Chem Phys; 2015 Dec; 143(23):234107. PubMed ID: 26696046
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.