153 related articles for article (PubMed ID: 21384962)
1. Overlapping fragments method for electronic structure calculation of large systems.
Vukmirović N; Wang LW
J Chem Phys; 2011 Mar; 134(9):094119. PubMed ID: 21384962
[TBL] [Abstract][Full Text] [Related]
2. The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole.
Granadino-Roldán JM; Vukmirović N; Fernández-Gómez M; Wang LW
Phys Chem Chem Phys; 2011 Aug; 13(32):14500-9. PubMed ID: 21738941
[TBL] [Abstract][Full Text] [Related]
3. Molecular orbital calculations on polythiophenes containing heterocyclic substituents: effect of structure on electronic transitions.
Radhakrishnan S; Parthasarathi R; Subramanian V; Somanathan N
J Phys Chem B; 2006 Jul; 110(29):14078-86. PubMed ID: 16854103
[TBL] [Abstract][Full Text] [Related]
4. Charge patching method for electronic structure of organic systems.
Vukmirović N; Wang LW
J Chem Phys; 2008 Mar; 128(12):121102. PubMed ID: 18376901
[TBL] [Abstract][Full Text] [Related]
5. Density of states and wave function localization in disordered conjugated polymers: a large scale computational study.
Vukmirović N; Wang LW
J Phys Chem B; 2011 Mar; 115(8):1792-7. PubMed ID: 21291182
[TBL] [Abstract][Full Text] [Related]
6. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach.
Nishioka H; Ando K
J Chem Phys; 2011 May; 134(20):204109. PubMed ID: 21639426
[TBL] [Abstract][Full Text] [Related]
7. Properties of polythiophene and related conjugated polymers: a density-functional study.
Asaduzzaman AM; Schmidt-D'Aloisio K; Dong Y; Springborg M
Phys Chem Chem Phys; 2005 Jul; 7(14):2714-22. PubMed ID: 16189585
[TBL] [Abstract][Full Text] [Related]
8. First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2010 Apr; 132(14):144101. PubMed ID: 20405979
[TBL] [Abstract][Full Text] [Related]
9. Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction.
Tamura H; Martinazzo R; Ruckenbauer M; Burghardt I
J Chem Phys; 2012 Dec; 137(22):22A540. PubMed ID: 23249077
[TBL] [Abstract][Full Text] [Related]
10. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.
Doser B; Lambrecht DS; Kussmann J; Ochsenfeld C
J Chem Phys; 2009 Feb; 130(6):064107. PubMed ID: 19222267
[TBL] [Abstract][Full Text] [Related]
11. Full configuration interaction approach to the few-electron problem in artificial atoms.
Rontani M; Cavazzoni C; Bellucci D; Goldoni G
J Chem Phys; 2006 Mar; 124(12):124102. PubMed ID: 16599657
[TBL] [Abstract][Full Text] [Related]
12. High-mobility semiconducting naphthodithiophene copolymers.
Osaka I; Abe T; Shinamura S; Miyazaki E; Takimiya K
J Am Chem Soc; 2010 Apr; 132(14):5000-1. PubMed ID: 20297819
[TBL] [Abstract][Full Text] [Related]
13. Low-lying excitations of poly-fused thiophene within Pariser-Parr-Pople model: A density matrix renormalization group study.
Das M
J Chem Phys; 2010 May; 132(19):194107. PubMed ID: 20499951
[TBL] [Abstract][Full Text] [Related]
14. The dynamics of highly excited electronic systems: applications of the electron force field.
Su JT; Goddard WA
J Chem Phys; 2009 Dec; 131(24):244501. PubMed ID: 20059073
[TBL] [Abstract][Full Text] [Related]
15. Electronic structure calculations on helical conducting polymers.
Ripoll JD; Serna A; Guerra D; Restrepo A
J Phys Chem A; 2010 Oct; 114(41):10917-21. PubMed ID: 20873834
[TBL] [Abstract][Full Text] [Related]
16. QM/MM method for metal-organic interfaces.
Sushko ML; Sushko PV; Abarenkov IV; Shluger AL
J Comput Chem; 2010 Dec; 31(16):2955-66. PubMed ID: 20645296
[TBL] [Abstract][Full Text] [Related]
17. Molecular modeling of phenothiazine derivatives: self-assembling properties.
Bende A; Grosu I; Turcu I
J Phys Chem A; 2010 Dec; 114(47):12479-89. PubMed ID: 21049959
[TBL] [Abstract][Full Text] [Related]
18. Density functional steric analysis of linear and branched alkanes.
Ess DH; Liu S; De Proft F
J Phys Chem A; 2010 Dec; 114(49):12952-7. PubMed ID: 21086970
[TBL] [Abstract][Full Text] [Related]
19. A solid state density functional study of crystalline thiophene-based oligomers and polymers.
Famulari A; Raos G; Baggioli A; Casalegno M; Po R; Meille SV
J Phys Chem B; 2012 Dec; 116(49):14504-9. PubMed ID: 23151062
[TBL] [Abstract][Full Text] [Related]
20. Electronic structure of disordered conjugated polymers: polythiophenes.
Vukmirović N; Wang LW
J Phys Chem B; 2009 Jan; 113(2):409-15. PubMed ID: 19099442
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
