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 *

264 related articles for article (PubMed ID: 26598342)

  • 1. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems.
    Vancoillie S; Zhao H; Tran VT; Hendrickx MF; Pierloot K
    J Chem Theory Comput; 2011 Dec; 7(12):3961-77. PubMed ID: 26598342
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study.
    Sauri V; Serrano-Andrés L; Shahi AR; Gagliardi L; Vancoillie S; Pierloot K
    J Chem Theory Comput; 2011 Jan; 7(1):153-68. PubMed ID: 26606229
    [TBL] [Abstract][Full Text] [Related]  

  • 3. What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate.
    Huber SM; Moughal Shahi AR; Aquilante F; Cramer CJ; Gagliardi L
    J Chem Theory Comput; 2009 Nov; 5(11):2967-76. PubMed ID: 26609978
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Radial correlation effects on interconfigurational excitations at the end of the lanthanide series: a restricted active space second order perturbation study of Yb2+ and SrCl2:Yb2+.
    Barandiarán Z; Seijo L
    J Chem Phys; 2013 Feb; 138(7):074102. PubMed ID: 23444992
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.
    Malmqvist PA; Pierloot K; Shahi AR; Cramer CJ; Gagliardi L
    J Chem Phys; 2008 May; 128(20):204109. PubMed ID: 18513012
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Low-Lying Electronic States of FeGe
    Tran VT; Tran QT
    J Phys Chem A; 2020 May; 124(20):4095-4105. PubMed ID: 32343141
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
    Bao JJ; Truhlar DG
    J Chem Theory Comput; 2019 Oct; 15(10):5308-5318. PubMed ID: 31411880
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations.
    Hoyer CE; Manni GL; Truhlar DG; Gagliardi L
    J Chem Phys; 2014 Nov; 141(20):204309. PubMed ID: 25429944
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons.
    Moughal Shahi AR; Cramer CJ; Gagliardi L
    Phys Chem Chem Phys; 2009 Dec; 11(46):10964-72. PubMed ID: 19924332
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling.
    Wei F; Wu GS; Schwarz WH; Li J
    J Chem Theory Comput; 2011 Oct; 7(10):3223-31. PubMed ID: 26598158
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The Electronic Structures of CoGe
    Tran VT; Tran QT
    J Phys Chem A; 2018 Aug; 122(31):6407-6415. PubMed ID: 29999327
    [TBL] [Abstract][Full Text] [Related]  

  • 12. RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex.
    Escudero D; González L
    J Chem Theory Comput; 2012 Jan; 8(1):203-13. PubMed ID: 26592882
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Analytic gradients for restricted active space second-order perturbation theory (RASPT2).
    Nishimoto Y
    J Chem Phys; 2021 May; 154(19):194103. PubMed ID: 34240887
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

  • 15. DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?
    Radoń M; Broclawik E; Pierloot K
    J Chem Theory Comput; 2011 Apr; 7(4):898-908. PubMed ID: 26606340
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods.
    Walczak E; Szefczyk B; Andruniów T
    J Chem Theory Comput; 2013 Nov; 9(11):4915-27. PubMed ID: 26583410
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes?
    Carlson RK; Odoh SO; Tereniak SJ; Lu CC; Gagliardi L
    J Chem Theory Comput; 2015 Sep; 11(9):4093-101. PubMed ID: 26575905
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.
    Radoń M; Gąssowska K; Szklarzewicz J; Broclawik E
    J Chem Theory Comput; 2016 Apr; 12(4):1592-605. PubMed ID: 26990105
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.
    Pierloot K; Phung QM; Domingo A
    J Chem Theory Comput; 2017 Feb; 13(2):537-553. PubMed ID: 28005368
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.
    Bao JL; Odoh SO; Gagliardi L; Truhlar DG
    J Chem Theory Comput; 2017 Feb; 13(2):616-626. PubMed ID: 28001390
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.