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Items: 1 to 20 of 321

1.

Triplet excited states of cyclic disulfides and related compounds: electronic structures, geometries, energies, and decay.

Ginagunta S, Bucher G.

J Phys Chem A. 2011 Feb 3;115(4):540-6. doi: 10.1021/jp108021k.

PMID:
21268665
2.

(π*,σ*), (σ*,π*) and Rydberg triplet excited states of hydrogen peroxide and other molecules bearing two adjacent heteroatoms.

Hill JG, Bucher G.

J Phys Chem A. 2014 Mar 27;118(12):2332-43. doi: 10.1021/jp500766d. Epub 2014 Mar 17.

PMID:
24592897
3.

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.

DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA.

J Chem Phys. 2005 Jun 15;122(23):234316.

PMID:
16008450
5.
7.

A quantum chemical investigation of the electronic structure of thionine.

Rodriguez-Serrano A, Daza MC, Doerr M, Marian CM.

Photochem Photobiol Sci. 2012 Feb;11(2):397-408. doi: 10.1039/c1pp05267e. Epub 2011 Dec 2.

PMID:
22134484
9.

Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue.

Ando H, Nakao Y, Sato H, Sakaki S.

Dalton Trans. 2010 Feb 21;39(7):1836-45. doi: 10.1039/b913927c. Epub 2009 Dec 17.

PMID:
20449430
10.

Relationship between symmetry of porphyrinic pi-conjugated systems and singlet oxygen (1Delta g) yields: low-symmetry tetraazaporphyrin derivatives.

Ishii K, Itoya H, Miwa H, Fujitsuka M, Ito O, Kobayashi N.

J Phys Chem A. 2005 Jul 7;109(26):5781-7.

PMID:
16833911
11.

Phenyloxenium ions: more like phenylnitrenium ions than isoelectronic phenylnitrenes?

Hanway PJ, Winter AH.

J Am Chem Soc. 2011 Apr 6;133(13):5086-93. doi: 10.1021/ja1114612. Epub 2011 Mar 8.

PMID:
21384890
12.

Excited states of thiophene: ring opening as deactivation mechanism.

Salzmann S, Kleinschmidt M, Tatchen J, Weinkauf R, Marian CM.

Phys Chem Chem Phys. 2008 Jan 21;10(3):380-92. doi: 10.1039/b710380h. Epub 2007 Sep 28.

PMID:
18174980
13.

Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study.

Perun S, Tatchen J, Marian CM.

Chemphyschem. 2008 Feb 1;9(2):282-92. doi: 10.1002/cphc.200700509.

PMID:
18189251
14.

Ab initio study of the mechanism for photoinduced Yl-oxygen exchange in uranyl(VI) in acidic aqueous solution.

Réal F, Vallet V, Wahlgren U, Grenthe I.

J Am Chem Soc. 2008 Sep 3;130(35):11742-51. doi: 10.1021/ja8026407. Epub 2008 Aug 8.

PMID:
18686948
15.

Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.

Ingels JB, Turney JM, Richardson NA, Yamaguchi Y, Schaefer HF 3rd.

J Chem Phys. 2006 Sep 14;125(10):104306.

PMID:
16999525
16.

Cyclic aromatic systems with hypervalent centers.

Minkin VI, Minyaev RM.

Chem Rev. 2001 May;101(5):1247-65.

PMID:
11710220
17.

How to make the σ0π2 singlet the ground state of carbenes.

Chen B, Rogachev AY, Hrovat DA, Hoffmann R, Borden WT.

J Am Chem Soc. 2013 Sep 18;135(37):13954-64. doi: 10.1021/ja407116e. Epub 2013 Sep 5.

PMID:
24007553
18.

Triplet- vs. singlet-state imposed photochemistry. The role of substituent effects on the photo-Fries and photodissociation reaction of triphenylmethyl silanes.

Zarkadis AK, Georgakilas V, Perdikomatis GP, Trifonov A, Gurzadyan GG, Skoulika S, Siskos MG.

Photochem Photobiol Sci. 2005 Jun;4(6):469-80. Epub 2005 May 11.

PMID:
15920631
19.

Theoretical investigation of excited states of C(3).

Terentyev A, Scholz R, Schreiber M, Seifert G.

J Chem Phys. 2004 Sep 22;121(12):5767-76.

PMID:
15367001
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