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353 related items for PubMed ID: 15180424
1. DFT study of the geometry and energy order of the low singlet and triplet states of [d4-eta5-CpMo(CO)2X] 16-electron complexes (X = halogen, CN, H, and CH3). Hasanayn F, Markarian MZ, Al-Rifai R. Inorg Chem; 2004 Jun 14; 43(12):3691-6. PubMed ID: 15180424 [Abstract] [Full Text] [Related]
2. F-loss and H-loss dissociations in low-lying electronic states of the CH3F+ ion studied using multiconfiguration second-order perturbation theory. Xi HW, Huang MB, Chen BZ, Li WZ. J Phys Chem A; 2005 Oct 13; 109(40):9149-55. PubMed ID: 16332024 [Abstract] [Full Text] [Related]
3. Cl-loss and H-loss dissociations in low-lying electronic states of the CH3Cl+ ion studied using multiconfiguration second-order perturbation theory. Xi HW, Huang MB, Chen BZ, Li WZ. J Phys Chem A; 2005 May 19; 109(19):4381-7. PubMed ID: 16833769 [Abstract] [Full Text] [Related]
6. Intersystem crossings of the triplet and singlet States in cobalt and copper mononitrosyls. Uzunova EL. J Phys Chem A; 2009 Oct 22; 113(42):11266-72. PubMed ID: 19788202 [Abstract] [Full Text] [Related]
7. 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 06; 110(26):8167-73. PubMed ID: 16805504 [Abstract] [Full Text] [Related]
8. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site. Bertini L, Greco C, De Gioia L, Fantucci P. J Phys Chem A; 2009 May 14; 113(19):5657-70. PubMed ID: 19378958 [Abstract] [Full Text] [Related]
11. High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl. Mok DK, Chau FT, Lee EP, Dyke JM. J Comput Chem; 2010 Feb 14; 31(3):476-91. PubMed ID: 19499544 [Abstract] [Full Text] [Related]
17. A theoretical study on the electronic states and O-loss photodissociation of the NO2(+) ion. Chang HB, Huang MB. Chemphyschem; 2009 Feb 23; 10(3):582-9. PubMed ID: 19156650 [Abstract] [Full Text] [Related]