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Items: 1 to 20 of 344

1.
2.

Optimizing conical intersections by spin-flip density functional theory: application to ethylene.

Minezawa N, Gordon MS.

J Phys Chem A. 2009 Nov 19;113(46):12749-53. doi: 10.1021/jp908032x.

PMID:
19905013
3.

Conical intersections in thymine.

Perun S, Sobolewski AL, Domcke W.

J Phys Chem A. 2006 Dec 14;110(49):13238-44.

PMID:
17149840
4.

Computation of conical intersections by using perturbation techniques.

Serrano-Andrés L, Merchán M, Lindh R.

J Chem Phys. 2005 Mar 8;122(10):104107.

PMID:
15836309
5.

Ground and excited state CASPT2 geometry optimizations of small organic molecules.

Page CS, Olivucci M.

J Comput Chem. 2003 Feb;24(3):298-309.

PMID:
12548721
6.

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
7.

Analytical Derivative Coupling for Multistate CASPT2 Theory.

Park JW, Shiozaki T.

J Chem Theory Comput. 2017 Jun 13;13(6):2561-2570. doi: 10.1021/acs.jctc.7b00018. Epub 2017 May 12.

PMID:
28471661
8.
9.

On the location of conical intersections in CH2BrCl using MS-CASPT2 methods.

Rozgonyi T, Gonzalez L.

J Phys Chem A. 2006 Aug 31;110(34):10251-9.

PMID:
16928115
10.

A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.

Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA.

J Chem Phys. 2004 May 1;120(17):7849-60.

PMID:
15267700
11.

Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer.

Levine BG, Martínez TJ.

J Phys Chem A. 2009 Nov 19;113(46):12815-24. doi: 10.1021/jp907111u.

PMID:
19813720
12.

Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine.

Perun S, Sobolewski AL, Domcke W.

J Am Chem Soc. 2005 May 4;127(17):6257-65.

PMID:
15853331
13.

A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F).

Barbatti M, Aquino AJ, Lischka H.

J Phys Chem A. 2005 Jun 16;109(23):5168-75.

PMID:
16833872
15.

Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method.

Mori T, Martínez TJ.

J Chem Theory Comput. 2013 Feb 12;9(2):1155-63. doi: 10.1021/ct300892t. Epub 2013 Jan 22.

PMID:
26588758
16.
17.

Energetics of cytosine singlet excited-state decay paths--a difficult case for CASSCF and CASPT2.

Blancafort L.

Photochem Photobiol. 2007 May-Jun;83(3):603-10.

PMID:
17017844
18.

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
19.

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
20.

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base.

Liu L, Liu J, Martinez TJ.

J Phys Chem B. 2016 Mar 3;120(8):1940-9. doi: 10.1021/acs.jpcb.5b09838. Epub 2016 Jan 13.

PMID:
26679298

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