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.
256 related articles for article (PubMed ID: 26579599)
21. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons. Larsen RE; Schwartz BJ J Phys Chem B; 2006 May; 110(19):9681-91. PubMed ID: 16686519 [TBL] [Abstract][Full Text] [Related]
22. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory. Lange AW; Rohrdanz MA; Herbert JM J Phys Chem B; 2008 May; 112(20):6304-8. PubMed ID: 18438995 [TBL] [Abstract][Full Text] [Related]
23. Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells. Kumar PS; Vasudevan K; Prakasam A; Geetha M; Anbarasan PM Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):45-50. PubMed ID: 20537937 [TBL] [Abstract][Full Text] [Related]
24. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD. Sonk JA; Schlegel HB J Phys Chem A; 2011 Oct; 115(42):11832-40. PubMed ID: 21923137 [TBL] [Abstract][Full Text] [Related]
25. Excitons and Davydov splitting in sexithiophene from first-principles many-body Green's function theory. Leng X; Yin H; Liang D; Ma Y J Chem Phys; 2015 Sep; 143(11):114501. PubMed ID: 26395713 [TBL] [Abstract][Full Text] [Related]
26. DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells. Mohr T; Aroulmoji V; Ravindran RS; Müller M; Ranjitha S; Rajarajan G; Anbarasan PM Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():1066-73. PubMed ID: 25173523 [TBL] [Abstract][Full Text] [Related]
27. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions. Li Z; Liu W J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389 [TBL] [Abstract][Full Text] [Related]
28. Electronic properties of vanadium-doped TiO2. Islam MM; Bredow T; Gerson A Chemphyschem; 2011 Dec; 12(17):3467-73. PubMed ID: 22025455 [TBL] [Abstract][Full Text] [Related]
29. First-Principles Modeling of Polaron Formation in TiO Elmaslmane AR; Watkins MB; McKenna KP J Chem Theory Comput; 2018 Jul; 14(7):3740-3751. PubMed ID: 29874462 [TBL] [Abstract][Full Text] [Related]
30. Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity. Kim S; Ko KC; Lee JY; Illas F Phys Chem Chem Phys; 2016 Sep; 18(34):23755-62. PubMed ID: 27515047 [TBL] [Abstract][Full Text] [Related]
31. Photodissociation of Co-C bond in methyl- and ethylcobalamin: an insight from TD-DFT calculations. Lodowski P; Jaworska M; Andruniów T; Kumar M; Kozlowski PM J Phys Chem B; 2009 May; 113(19):6898-909. PubMed ID: 19374399 [TBL] [Abstract][Full Text] [Related]
32. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations. Kornobis K; Kumar N; Lodowski P; Jaworska M; Piecuch P; Lutz JJ; Wong BM; Kozlowski PM J Comput Chem; 2013 May; 34(12):987-1004. PubMed ID: 23335227 [TBL] [Abstract][Full Text] [Related]
33. 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]
34. Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations. Finazzi E; Di Valentin C; Pacchioni G; Selloni A J Chem Phys; 2008 Oct; 129(15):154113. PubMed ID: 19045182 [TBL] [Abstract][Full Text] [Related]
35. Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character. Rinkevicius Z; Vahtras O; Agren H J Chem Phys; 2010 Sep; 133(11):114104. PubMed ID: 20866123 [TBL] [Abstract][Full Text] [Related]
36. Modeling Excited States in TiO Berardo E; Hu HS; Shevlin SA; Woodley SM; Kowalski K; Zwijnenburg MA J Chem Theory Comput; 2014 Mar; 10(3):1189-1199. PubMed ID: 24795544 [TBL] [Abstract][Full Text] [Related]
37. Understanding the high photocatalytic activity of (B, Ag)-codoped TiO2 under solar-light irradiation with XPS, solid-state NMR, and DFT calculations. Feng N; Wang Q; Zheng A; Zhang Z; Fan J; Liu SB; Amoureux JP; Deng F J Am Chem Soc; 2013 Jan; 135(4):1607-16. PubMed ID: 23316875 [TBL] [Abstract][Full Text] [Related]
38. Photoinduced interaction studies on N-(2-methylthiophenyl)-2-hydroxy-1-naphthadiamine with TiO2 nanoparticles: a combined experimental and theoretical (DFT and spectroscopic) approach. Pushpam S; Gayathri S; Ramakrishnan V Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():80-6. PubMed ID: 24929319 [TBL] [Abstract][Full Text] [Related]
39. Double-hybrid density functional theory for excited electronic states of molecules. Grimme S; Neese F J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141 [TBL] [Abstract][Full Text] [Related]
40. Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation. Labat F; Baranek P; Adamo C J Chem Theory Comput; 2008 Feb; 4(2):341-52. PubMed ID: 26620667 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]