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Items: 1 to 20 of 197

1.

The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?

Araujo M, Lasorne B, Bearpark MJ, Robb MA.

J Phys Chem A. 2008 Aug 21;112(33):7489-91. doi: 10.1021/jp803152g. Epub 2008 Jul 25.

PMID:
18652435
2.
4.

An ab initio study of the photochemical decomposition of 3, 3-dimethyldiazirine

Bernardi F, Olivucci M, Robb MA, Vreven T, Soto J.

J Org Chem. 2000 Nov 17;65(23):7847-57.

PMID:
11073590
5.

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study.

Araújo M, Lasorne B, Magalhães AL, Worth GA, Bearpark MJ, Robb MA.

J Chem Phys. 2009 Oct 14;131(14):144301. doi: 10.1063/1.3242082.

PMID:
19831435
6.

Beyond the van der Lugt/Oosterhoff model: when the conical intersection seam and the S1 minimum energy path do not cross.

Nenov A, Kölle P, Robb MA, de Vivie-Riedle R.

J Org Chem. 2010 Jan 1;75(1):123-9. doi: 10.1021/jo902111r.

PMID:
19954144
7.

A CASSCF and CASPT2 study on the excited states of s-trans-formaldazine.

Luo C, Duan XM, Liu JY, Li ZS.

J Phys Chem A. 2008 Sep 25;112(38):8979-85. doi: 10.1021/jp805081h. Epub 2008 Aug 30.

PMID:
18759422
8.

Photodynamics of azomethane: a nonadiabatic surface-hopping study.

Sellner B, Ruckenbauer M, Stambolić I, Barbatti M, Aquino AJ, Lischka H.

J Phys Chem A. 2010 Aug 26;114(33):8778-85. doi: 10.1021/jp101745t.

PMID:
20450202
9.

The curvature of the conical intersection seam: an approximate second-order analysis.

Paterson MJ, Bearpark MJ, Robb MA, Blancafort L.

J Chem Phys. 2004 Dec 15;121(23):11562-71.

PMID:
15634121
10.

Ab initio nonadiabatic quantum dynamics of cyclohexadiene/hexatriene ultrafast photoisomerization.

Tamura H, Nanbu S, Ishida T, Nakamura H.

J Chem Phys. 2006 Feb 28;124(8):084313.

PMID:
16512722
11.

New Algorithms for Optimizing and Linking Conical Intersection Points.

Sicilia F, Blancafort L, Bearpark MJ, Robb MA.

J Chem Theory Comput. 2008 Feb;4(2):257-66. doi: 10.1021/ct7002435.

PMID:
26620657
12.

On the extent and connectivity of conical intersection seams and the effects of three-state intersections.

Coe JD, Ong MT, Levine BG, Martínez TJ.

J Phys Chem A. 2008 Dec 11;112(49):12559-67. doi: 10.1021/jp806072k.

PMID:
19012385
13.

Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: the balance between nonadiabatic and adiabatic photocyclization.

Boggio-Pasqua M, Bearpark MJ, Ogliaro F, Robb MA.

J Am Chem Soc. 2006 Aug 16;128(32):10533-40.

PMID:
16895421
14.

UV excitation and radiationless deactivation of imidazole.

Barbatti M, Lischka H, Salzmann S, Marian CM.

J Chem Phys. 2009 Jan 21;130(3):034305. doi: 10.1063/1.3056197.

PMID:
19173519
15.

Photophysics and deactivation pathways of thymine.

Zechmann G, Barbatti M.

J Phys Chem A. 2008 Sep 11;112(36):8273-9. doi: 10.1021/jp804309x. Epub 2008 Aug 15.

PMID:
18707067
16.

Quadratic description of conical intersections: characterization of critical points on the extended seam.

Sicilia F, Blancafort L, Bearpark MJ, Robb MA.

J Phys Chem A. 2007 Mar 22;111(11):2182-92. Epub 2007 Feb 28.

PMID:
17388300
18.

Benign decay vs. photolysis in the photophysics and photochemistry of 5-bromouracil. A computational study.

Kobyłecka M, Migani A, Asturiol D, Rak J, Blancafort L.

J Phys Chem A. 2009 May 14;113(19):5489-95. doi: 10.1021/jp811330v.

PMID:
19374393
19.

Theoretical study on the photodissociation of methylamine involving S1, T1, and S0 states.

Xiao H, Maeda S, Morokuma K.

J Phys Chem A. 2013 Jul 18;117(28):5757-64. doi: 10.1021/jp4042952. Epub 2013 Jul 5.

PMID:
23789818
20.

The fluorescence mechanism of 5-methyl-2-pyrimidinone: an ab initio study of a fluorescent pyrimidine analog.

Kistler KA, Matsika S.

Photochem Photobiol. 2007 May-Jun;83(3):611-24.

PMID:
16780393

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