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 *

120 related articles for article (PubMed ID: 15511167)

  • 1. Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study.
    Kongsted J; Osted A; Mikkelsen KV; Astrand PO; Christiansen O
    J Chem Phys; 2004 Nov; 121(17):8435-45. PubMed ID: 15511167
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution.
    Aidas K; Kongsted J; Osted A; Mikkelsen KV; Christiansen O
    J Phys Chem A; 2005 Sep; 109(35):8001-10. PubMed ID: 16834182
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 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. Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.
    Xu Z; Matsika S
    J Phys Chem A; 2006 Nov; 110(43):12035-43. PubMed ID: 17064193
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method.
    Osted A; Kongsted J; Mikkelsen KV; Astrand PO; Christiansen O
    J Chem Phys; 2006 Mar; 124(12):124503. PubMed ID: 16599693
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.
    Georg HC; Coutinho K; Canuto S
    J Chem Phys; 2007 Jan; 126(3):034507. PubMed ID: 17249884
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water.
    Paterson MJ; Kongsted J; Christiansen O; Mikkelsen KV; Nielsen CB
    J Chem Phys; 2006 Nov; 125(18):184501. PubMed ID: 17115759
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides.
    Besley NA; Oakley MT; Cowan AJ; Hirst JD
    J Am Chem Soc; 2004 Oct; 126(41):13502-11. PubMed ID: 15479106
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Potential energy surfaces and dynamics of Ni2+ ion aqueous solution: molecular dynamics simulation of the electronic absorption spectrum.
    Iuchi S; Morita A; Kato S
    J Chem Phys; 2004 Nov; 121(17):8446-57. PubMed ID: 15511168
    [TBL] [Abstract][Full Text] [Related]  

  • 11. On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.
    Aidas K; Møgelhoj A; Nilsson EJ; Johnson MS; Mikkelsen KV; Christiansen O; Söderhjelm P; Kongsted J
    J Chem Phys; 2008 May; 128(19):194503. PubMed ID: 18500876
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N; Ma J
    J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.
    Nielsen CB; Christiansen O; Mikkelsen KV; Kongsted J
    J Chem Phys; 2007 Apr; 126(15):154112. PubMed ID: 17461619
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations.
    Minezawa N; De Silva N; Zahariev F; Gordon MS
    J Chem Phys; 2011 Feb; 134(5):054111. PubMed ID: 21303096
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I- and K+I- contact ion pair dissolved in supercritical ammonia.
    Sciaini G; Fernández-Prini R; Estrin DA; Marceca E
    J Chem Phys; 2007 May; 126(17):174504. PubMed ID: 17492871
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.
    Galamba N; Mata RA; Cabral BJ
    J Phys Chem A; 2009 Dec; 113(52):14684-90. PubMed ID: 19728721
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Solvent effects on electronic structures and chain conformations of alpha-oligothiophenes in polar and apolar solutions.
    Meng S; Ma J; Jiang Y
    J Phys Chem B; 2007 Apr; 111(16):4128-36. PubMed ID: 17397216
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Electronically excited states of water clusters of 7-azaindole: structures, relative energies, and electronic nature of the excited states.
    Svartsov YN; Schmitt M
    J Chem Phys; 2008 Jun; 128(21):214310. PubMed ID: 18537425
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution.
    Losa AM; Galvan IF; Aguilar MA; Martín ME
    J Phys Chem B; 2007 Aug; 111(33):9864-70. PubMed ID: 17665941
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Spectroscopy of the cyano radical in an aqueous environment.
    Pieniazek PA; Bradforth SE; Krylov AI
    J Phys Chem A; 2006 Apr; 110(14):4854-65. PubMed ID: 16599455
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.