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.
119 related articles for article (PubMed ID: 14966977)
1. Calculation of the ground and excited states of a mixed valence compound [Fe2(OH)3(NH3)6]2+: a class II or class III compound? Carissan Y; Heully JL; Alary F; Daudey JP Inorg Chem; 2004 Feb; 43(4):1411-20. PubMed ID: 14966977 [TBL] [Abstract][Full Text] [Related]
2. Ground- and excited-state properties of the mixed-valence complex [(NH3)5Ru(III)NCRu(II)(CN)5]-. Kondov I; Vallet V; Wang H; Thoss M J Phys Chem A; 2008 Jun; 112(24):5467-77. PubMed ID: 18491878 [TBL] [Abstract][Full Text] [Related]
3. Bound states of the OH(2Pi)-HCl complex on ab initio diabatic potentials. Groenenboom GC; Fishchuk AV; van der Avoird A J Chem Phys; 2009 Sep; 131(12):124307. PubMed ID: 19791881 [TBL] [Abstract][Full Text] [Related]
4. Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce). Kerridge A; Coates R; Kaltsoyannis N J Phys Chem A; 2009 Mar; 113(12):2896-905. PubMed ID: 19256474 [TBL] [Abstract][Full Text] [Related]
5. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies. Wang F; Ziegler T J Chem Phys; 2005 Feb; 122(7):074109. PubMed ID: 15743223 [TBL] [Abstract][Full Text] [Related]
6. Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions. Nakano H; Uchiyama R; Hirao K J Comput Chem; 2002 Sep; 23(12):1166-75. PubMed ID: 12116386 [TBL] [Abstract][Full Text] [Related]
7. Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI. Yang CL; Gao F; Zhang XY; Han KL J Chem Phys; 2005 Nov; 123(20):204308. PubMed ID: 16351257 [TBL] [Abstract][Full Text] [Related]
8. Effects of (18)O isotopic substitution on the rotational spectra and potential splitting in the OH-OH2 complex: improved measurements for (16)OH-(16)OH2 and (18)OH-(18)OH2, new measurements for the mixed isotopic forms, and ab initio calculations of the (2)A'-(2)A" energy separation. Brauer CS; Sedo G; Dahlke E; Wu S; Grumstrup EM; Leopold KR; Marshall MD; Leung HO; Truhlar DG J Chem Phys; 2008 Sep; 129(10):104304. PubMed ID: 19044910 [TBL] [Abstract][Full Text] [Related]
9. A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system. Daul C; Fernandez-Ceballos S; Ciofini I; Rauzy C; Schläpfer CW Chemistry; 2002 Oct; 8(19):4392-401. PubMed ID: 12355527 [TBL] [Abstract][Full Text] [Related]
10. An ab initio study of the ground and valence excited states of GaF. Yang X; Lin M; Zhang B J Chem Phys; 2004 Mar; 120(9):4289-96. PubMed ID: 15268598 [TBL] [Abstract][Full Text] [Related]
11. Ground and valence excited states of BI: a MR-CISD+Q study. Yang X; Lin M; Zhang B J Chem Phys; 2004 Apr; 120(16):7470-5. PubMed ID: 15267658 [TBL] [Abstract][Full Text] [Related]
12. Time-dependent density functional molecular orbital and excited state calculations on bis(porphyrinyl)butadiynes in the monocationic, neutral, monoanionic, and dianionic oxidation states. Wilson GJ; Arnold DP J Phys Chem A; 2005 Jul; 109(27):6104-13. PubMed ID: 16833948 [TBL] [Abstract][Full Text] [Related]
13. On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue. Wojdeł JC; Moreira Ide P; Bromley ST; Illas F J Chem Phys; 2008 Jan; 128(4):044713. PubMed ID: 18247987 [TBL] [Abstract][Full Text] [Related]
14. Microwave spectrum, structure, and quantum chemical studies of a compound of potential astrochemical and astrobiological interest: Z-3-amino-2-propenenitrile. Askeland E; Møllendal H; Uggerud E; Guillemin JC; Aviles Moreno JR; Demaison J; Huet TR J Phys Chem A; 2006 Nov; 110(46):12572-84. PubMed ID: 17107106 [TBL] [Abstract][Full Text] [Related]
15. A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy. Miller SR; Schultz NE; Truhlar DG; Leopold DG J Chem Phys; 2009 Jan; 130(2):024304. PubMed ID: 19154025 [TBL] [Abstract][Full Text] [Related]
16. The spin coupling in the diiron complex [Fe2(hpdta)(H2O)3Cl]. Hübner O; Fink K; Klopper W Phys Chem Chem Phys; 2007 Apr; 9(16):1911-20. PubMed ID: 17431519 [TBL] [Abstract][Full Text] [Related]
17. Using effective group potential methodology for predicting organometallic complex properties. Alary F; Heully JL; Poteau R; Maron L; Trinquier G; Daudey JP J Am Chem Soc; 2003 Sep; 125(36):11051-61. PubMed ID: 12952487 [TBL] [Abstract][Full Text] [Related]
18. Novel mixed-valence manganese cluster with two distinct Mn3(II/III/II) and Mn3(III/II/III) trinuclear units in a pseudocubane-like arrangement. Dimitrakopoulou A; Psycharis V; Raptopoulou CP; Terzis A; Tangoulis V; Kessissoglou DP Inorg Chem; 2008 Sep; 47(17):7608-14. PubMed ID: 18672872 [TBL] [Abstract][Full Text] [Related]
19. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? Pastore M; Helal W; Evangelisti S; Leininger T; Malrieu JP; Maynau D; Angeli C; Cimiraglia R J Chem Phys; 2008 May; 128(17):174102. PubMed ID: 18465905 [TBL] [Abstract][Full Text] [Related]
20. Density functional study on geometrical features and electronic structures of di-mu-oxo-bridged [Mn2O2(H2O)8]q+ with Mn(II), Mn(III), and Mn(IV). Mitani M; Wakamatsu Y; Katsurada T; Yoshioka Y J Phys Chem A; 2006 Dec; 110(51):13895-914. PubMed ID: 17181350 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]