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 *

111 related articles for article (PubMed ID: 39360548)

  • 1. Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional.
    Rajpurohit S; Vennelakanti V; Kulik HJ
    J Phys Chem A; 2024 Oct; 128(41):9082-9089. PubMed ID: 39360548
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes.
    Vennelakanti V; Taylor MG; Nandy A; Duan C; Kulik HJ
    J Chem Phys; 2023 Jul; 159(2):. PubMed ID: 37431914
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional.
    Siig OS; Kepp KP
    J Phys Chem A; 2018 Apr; 122(16):4208-4217. PubMed ID: 29630380
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Investigating the influence of oriented external electric fields on modulating spin-transition temperatures in Fe(II) SCO complexes: a theoretical perspective.
    Tiwari RK; Paul R; Rajaraman G
    Dalton Trans; 2024 Sep; 53(35):14623-14633. PubMed ID: 39162581
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.
    Vikramaditya T; Lin ST
    J Comput Chem; 2019 Dec; 40(32):2810-2818. PubMed ID: 31444913
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Density functionals with broad applicability in chemistry.
    Zhao Y; Truhlar DG
    Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes.
    Wilbraham L; Adamo C; Ciofini I
    J Chem Phys; 2018 Jan; 148(4):041103. PubMed ID: 29390824
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes.
    Paveliuc G; Lawson Daku LM
    J Phys Chem A; 2024 Oct; 128(39):8404-8420. PubMed ID: 39315737
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Optimizing calculations of electronic excitations and relative hyperpolarizabilities of electrooptic chromophores.
    Johnson LE; Dalton LR; Robinson BH
    Acc Chem Res; 2014 Nov; 47(11):3258-65. PubMed ID: 24967617
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Predicting electronic structure properties of transition metal complexes with neural networks.
    Janet JP; Kulik HJ
    Chem Sci; 2017 Jul; 8(7):5137-5152. PubMed ID: 30155224
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry.
    Liu F; Kulik HJ
    J Chem Theory Comput; 2020 Jan; 16(1):264-277. PubMed ID: 31738545
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.
    Kim J; Hong K; Hwang SY; Ryu S; Choi S; Kim WY
    Phys Chem Chem Phys; 2017 Apr; 19(15):10177-10186. PubMed ID: 28374031
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density.
    Kaupp M; Wodyński A; Arbuznikov AV; Fürst S; Schattenberg CJ
    Acc Chem Res; 2024 Jul; 57(13):1815-1826. PubMed ID: 38905497
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes.
    Vennelakanti V; Kilic IB; Terrones GG; Duan C; Kulik HJ
    J Phys Chem A; 2024 Jan; 128(1):204-216. PubMed ID: 38148525
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
    Reimann M; Kaupp M
    J Chem Theory Comput; 2022 Dec; 18(12):7442-7456. PubMed ID: 36417564
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods.
    Wykes M; Su NQ; Xu X; Adamo C; Sancho-García JC
    J Chem Theory Comput; 2015 Feb; 11(2):832-8. PubMed ID: 26579607
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.
    de Lima Bezerra Cavalcanti H; Bruno Rocha G
    J Mol Model; 2017 Nov; 23(12):363. PubMed ID: 29192384
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Consequences of spin contamination in unrestricted calculations on open-shell species: effect of Hartree-Fock and Møller-Plesset contributions in hybrid and double-hybrid density functional theory approaches.
    Menon AS; Radom L
    J Phys Chem A; 2008 Dec; 112(50):13225-30. PubMed ID: 18759419
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.