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 *

211 related articles for article (PubMed ID: 20707523)

  • 1. Link atom bond length effect in ONIOM excited state calculations.
    Caricato M; Vreven T; Trucks GW; Frisch MJ
    J Chem Phys; 2010 Aug; 133(5):054104. PubMed ID: 20707523
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Oscillator Strengths in ONIOM Excited State Calculations.
    Caricato M; Vreven T; Trucks GW; Frisch MJ
    J Chem Theory Comput; 2011 Jan; 7(1):180-7. PubMed ID: 26606231
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock.
    Caricato M; Vreven T; Trucks GW; Frisch MJ; Wiberg KB
    J Chem Phys; 2009 Oct; 131(13):134105. PubMed ID: 19814541
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM; Peslherbe GH
    J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
    [TBL] [Abstract][Full Text] [Related]  

  • 5. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
    Kowalski K; Piecuch P
    J Chem Phys; 2004 Jan; 120(4):1715-38. PubMed ID: 15268302
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.
    Villaume S; Daniel C; Strich A; Perera SA; Bartlett RJ
    J Chem Phys; 2005 Jan; 122(4):44313. PubMed ID: 15740254
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
    Caricato M; Mennucci B; Scalmani G; Trucks GW; Frisch MJ
    J Chem Phys; 2010 Feb; 132(8):084102. PubMed ID: 20192285
    [TBL] [Abstract][Full Text] [Related]  

  • 8. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.
    Burns LA; Murdock D; Vaccaro PH
    J Chem Phys; 2009 Apr; 130(14):144304. PubMed ID: 19368442
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.
    Ingels JB; Turney JM; Richardson NA; Yamaguchi Y; Schaefer HF
    J Chem Phys; 2006 Sep; 125(10):104306. PubMed ID: 16999525
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A combined ONIOM quantum chemical-molecular dynamics study of zinc-uracil bond breaking in yeast cytosine deaminase.
    Yao L; Yan H; Cukier RI
    J Phys Chem B; 2006 Dec; 110(51):26320-6. PubMed ID: 17181291
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6.
    Villaume S; Strich A; Daniel C; Perera SA; Bartlett RJ
    Phys Chem Chem Phys; 2007 Dec; 9(46):6115-22. PubMed ID: 18167586
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The electronic structure of transition metal dihelide dications.
    Wilson DJ; von Nagy-Felsobuki EI
    Phys Chem Chem Phys; 2006 Aug; 8(29):3399-409. PubMed ID: 16855718
    [TBL] [Abstract][Full Text] [Related]  

  • 14. On the accuracy of computed excited-state dipole moments.
    King RA
    J Phys Chem A; 2008 Jun; 112(25):5727-33. PubMed ID: 18517183
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian.
    Piecuch P; Włoch M
    J Chem Phys; 2005 Dec; 123(22):224105. PubMed ID: 16375468
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.
    Shiozaki T; Hirao K; Hirata S
    J Chem Phys; 2007 Jun; 126(24):244106. PubMed ID: 17614536
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Equation-of-motion coupled-cluster study on exciton states of polyethylene with periodic boundary condition.
    Katagiri H
    J Chem Phys; 2005 Jun; 122(22):224901. PubMed ID: 15974710
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Theoretical study of singlet and triplet excitation energies in oligothiophenes.
    Fabiano E; Sala FD; Cingolani R; Weimer M; Görling A
    J Phys Chem A; 2005 Apr; 109(13):3078-85. PubMed ID: 16833632
    [TBL] [Abstract][Full Text] [Related]  

  • 19. C4Cl: bent or linear?
    Arulmozhiraja S; Ehara M; Nakatsuji H
    J Chem Phys; 2006 Nov; 125(19):194314. PubMed ID: 17129110
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical.
    Kuś T; Bartlett RJ
    J Chem Phys; 2008 Sep; 129(10):104301. PubMed ID: 19044907
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.