283 related articles for article (PubMed ID: 17186486)
1. A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method.
Wei ZZ; Li BT; Zhang HX; Sun CC; Han KL
J Comput Chem; 2007 Jan; 28(2):467-77. PubMed ID: 17186486
[TBL] [Abstract][Full Text] [Related]
2. Theoretical studies on the low-lying electronic states of the HSO neutral radical and its cation.
Li BT; Wei ZZ; Zhang HX; Sun CC
J Phys Chem A; 2006 Sep; 110(36):10643-50. PubMed ID: 16956247
[TBL] [Abstract][Full Text] [Related]
3. Theoretical studies on low-lying electronic states of cyanocarbene HCCN and its ionic states.
Zhao ZX; Zhang HX; Sun CC
J Phys Chem A; 2008 Nov; 112(47):12125-31. PubMed ID: 18959399
[TBL] [Abstract][Full Text] [Related]
4. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
Murakami A; Kobayashi T; Goldberg A; Nakamura S
J Chem Phys; 2004 Jan; 120(3):1245-52. PubMed ID: 15268250
[TBL] [Abstract][Full Text] [Related]
5. X, A, B, C, and D states of the C6H5F+ ion studied using multiconfiguration wave functions.
Yu SY; Huang MB; Li WZ
J Phys Chem A; 2006 Jan; 110(3):1078-83. PubMed ID: 16420011
[TBL] [Abstract][Full Text] [Related]
6. Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion.
Milián B; Pou-Amérigo R; Merchán M; Ortí E
Chemphyschem; 2005 Mar; 6(3):503-10. PubMed ID: 15799476
[TBL] [Abstract][Full Text] [Related]
7. Unusual magnetic properties of mixed-valence system: multiconfigurational method theoretical study on Mn2+ cation.
Wang B; Chen Z
J Chem Phys; 2005 Oct; 123(13):134306. PubMed ID: 16223287
[TBL] [Abstract][Full Text] [Related]
8. Theoretical calculation about the valence and Rydberg excited states of hydrogen cyanide.
Li BT; Li LL; Wu HS
J Comput Chem; 2012 Feb; 33(5):484-9. PubMed ID: 22120208
[TBL] [Abstract][Full Text] [Related]
9. Photoelectron spectroscopic study of the oxyallyl diradical.
Ichino T; Villano SM; Gianola AJ; Goebbert DJ; Velarde L; Sanov A; Blanksby SJ; Zhou X; Hrovat DA; Borden WT; Lineberger WC
J Phys Chem A; 2011 Mar; 115(9):1634-49. PubMed ID: 21323385
[TBL] [Abstract][Full Text] [Related]
10. CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation.
Song MX; Zhao ZX; Bai FQ; Liu YJ; Zhang HX; Sun CC
J Phys Chem A; 2010 Jul; 114(26):7173-8. PubMed ID: 20536214
[TBL] [Abstract][Full Text] [Related]
11. Ab initio study of the spectroscopy of (CH3)(3)CN and (CH3)(2)CHN.
Hou CY; Zheng QC; Zhao ZX; Zhang HX
J Phys Chem A; 2007 Nov; 111(47):12037-41. PubMed ID: 17985848
[TBL] [Abstract][Full Text] [Related]
12. Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane.
Arenas JF; Otero JC; Peláez D; Soto J; Serrano-Andrés L
J Chem Phys; 2004 Sep; 121(9):4127-32. PubMed ID: 15332959
[TBL] [Abstract][Full Text] [Related]
13. The 1 (2)A(1), 1 (2)B(2), and 1 (2)A(2) states of the SO(2) (+) ion studied using multiconfiguration second-order perturbation theory.
Li WZ; Huang MB; Chen BZ
J Chem Phys; 2004 Mar; 120(10):4677-82. PubMed ID: 15267327
[TBL] [Abstract][Full Text] [Related]
14. Bromine-loss and hydrogen-loss dissociations in low-lying electronic states of the CH3Br+ ion studied using multiconfiguration second-order perturbation theory.
Xi HW; Huang MB
J Phys Chem A; 2006 Jul; 110(26):8167-73. PubMed ID: 16805504
[TBL] [Abstract][Full Text] [Related]
15. Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra.
Corral I; González L
J Comput Chem; 2008 Sep; 29(12):1982-91. PubMed ID: 18366030
[TBL] [Abstract][Full Text] [Related]
16. A theoretical study on the electronic states and O-loss photodissociation of the NO2(+) ion.
Chang HB; Huang MB
Chemphyschem; 2009 Feb; 10(3):582-9. PubMed ID: 19156650
[TBL] [Abstract][Full Text] [Related]
17. The valence and Rydberg excited states of CH2: a theoretical exploration.
Li BT; Wei ZZ; Wu HS
J Comput Chem; 2012 Dec; 33(31):2498-503. PubMed ID: 22847609
[TBL] [Abstract][Full Text] [Related]
18. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+.
Fouqueau A; Mer S; Casida ME; Lawson Daku LM; Hauser A; Mineva T; Neese F
J Chem Phys; 2004 May; 120(20):9473-86. PubMed ID: 15267959
[TBL] [Abstract][Full Text] [Related]
19. A theoretical study of the low-lying electronic states of the AlCCH radical and its ions.
Liu YJ; Zhao ZX; Song MX; Zhang HX; Sun CC
J Phys Chem A; 2010 Apr; 114(15):5035-40. PubMed ID: 20337482
[TBL] [Abstract][Full Text] [Related]
20. MS-CASPT2 calculation of excess electron transfer in stacked DNA nucleobases.
Blancafort L; Voityuk AA
J Phys Chem A; 2007 May; 111(21):4714-9. PubMed ID: 17487989
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
