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 *

159 related articles for article (PubMed ID: 23749386)

  • 1. Parallelization of a multiconfigurational perturbation theory.
    Vancoillie S; Delcey MG; Lindh R; Vysotskiy V; Malmqvist PÅ; Veryazov V
    J Comput Chem; 2013 Aug; 34(22):1937-48. PubMed ID: 23749386
    [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. 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]  

  • 4. MOLCAS 7: the next generation.
    Aquilante F; De Vico L; Ferré N; Ghigo G; Malmqvist PA; Neogrády P; Pedersen TB; Pitonák M; Reiher M; Roos BO; Serrano-Andrés L; Urban M; Veryazov V; Lindh R
    J Comput Chem; 2010 Jan; 31(1):224-47. PubMed ID: 19499541
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A two-scale approach to electron correlation in multiconfigurational perturbation theory.
    Farahani P; Roca-Sanjuán D; Aquilante F
    J Comput Chem; 2014 Aug; 35(22):1609-17. PubMed ID: 25042641
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
    Aquilante F; Autschbach J; Carlson RK; Chibotaru LF; Delcey MG; De Vico L; Fdez Galván I; Ferré N; Frutos LM; Gagliardi L; Garavelli M; Giussani A; Hoyer CE; Li Manni G; Lischka H; Ma D; Malmqvist PÅ; Müller T; Nenov A; Olivucci M; Pedersen TB; Peng D; Plasser F; Pritchard B; Reiher M; Rivalta I; Schapiro I; Segarra-Martí J; Stenrup M; Truhlar DG; Ungur L; Valentini A; Vancoillie S; Veryazov V; Vysotskiy VP; Weingart O; Zapata F; Lindh R
    J Comput Chem; 2016 Feb; 37(5):506-41. PubMed ID: 26561362
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. 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]  

  • 10. Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).
    Vancoillie S; Malmqvist PA; Pierloot K
    Chemphyschem; 2007 Aug; 8(12):1803-15. PubMed ID: 17647251
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. 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]  

  • 13. Systematic truncation of the virtual space in multiconfigurational perturbation theory.
    Aquilante F; Todorova TK; Gagliardi L; Pedersen TB; Roos BO
    J Chem Phys; 2009 Jul; 131(3):034113. PubMed ID: 19624187
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods.
    Nishimoto Y; Battaglia S; Lindh R
    J Chem Theory Comput; 2022 Jul; 18(7):4269-4281. PubMed ID: 35699280
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.
    Orlando R; Delle Piane M; Bush IJ; Ugliengo P; Ferrabone M; Dovesi R
    J Comput Chem; 2012 Oct; 33(28):2276-84. PubMed ID: 22815143
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis.
    Heydová R; Gindensperger E; Romano R; Sýkora J; Vlček A; Záliš S; Daniel C
    J Phys Chem A; 2012 Nov; 116(46):11319-29. PubMed ID: 22817529
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems.
    Segarra-Martí J; Garavelli M; Aquilante F
    J Chem Theory Comput; 2015 Aug; 11(8):3772-84. PubMed ID: 26574459
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Computation of conical intersections by using perturbation techniques.
    Serrano-Andrés L; Merchán M; Lindh R
    J Chem Phys; 2005 Mar; 122(10):104107. PubMed ID: 15836309
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface.
    Ruipérez F; Aquilante F; Ugalde JM; Infante I
    J Chem Theory Comput; 2011 Jun; 7(6):1640-6. PubMed ID: 26596430
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.