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Items: 1 to 20 of 309

1.

What is the best DFT functional for vibronic calculations? A comparison of the calculated vibronic structure of the S1-S0 transition of phenylacetylene with cavity ringdown band intensities.

Lopez GV, Chang CH, Johnson PM, Hall GE, Sears TJ, Markiewicz B, Milan M, Teslja A.

J Phys Chem A. 2012 Jun 28;116(25):6750-8. doi: 10.1021/jp302936h. Epub 2012 Jun 12.

PMID:
22616733
2.

Vibronic analysis of the S1-S0 transition of phenylacetylene using photoelectron imaging and spectral intensities derived from electronic structure calculations.

Chang CH, Lopez G, Sears TJ, Johnson PM.

J Phys Chem A. 2010 Aug 19;114(32):8262-70. doi: 10.1021/jp103449r.

PMID:
20701335
3.
4.

Cavity ringdown spectroscopy of the hydroxy-methyl-peroxy radical.

Sprague MK, Mertens LA, Widgren HN, Okumura M, Sander SP, McCoy AB.

J Phys Chem A. 2013 Oct 3;117(39):10006-17. doi: 10.1021/jp400390y. Epub 2013 Jun 11.

PMID:
23641685
5.

Density functional calculations of the vibronic structure of electronic absorption spectra.

Dierksen M, Grimme S.

J Chem Phys. 2004 Feb 22;120(8):3544-54.

PMID:
15268516
6.

Jet-cooled phosphorescence excitation spectrum of the T1(n,pi*) <-- S0 transition of 2-cyclopenten-1-one.

Pillsbury NR, Zwier TS, Judge RH, Drucker S.

J Phys Chem A. 2007 Aug 30;111(34):8357-66. Epub 2007 Aug 4.

PMID:
17676824
7.

TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

Sonk JA, Schlegel HB.

J Phys Chem A. 2011 Oct 27;115(42):11832-40. doi: 10.1021/jp206437s. Epub 2011 Oct 5.

PMID:
21923137
8.
9.

Structure and intermolecular vibrations of perylene·trans-1,2-dichloroethene, a weak charge-transfer complex.

Balmer FA, Ottiger P, Pfaffen C, Leutwyler S.

J Phys Chem A. 2013 Oct 17;117(41):10702-13. doi: 10.1021/jp4069043. Epub 2013 Oct 7.

PMID:
24063531
10.

Duschinsky mixing between four non-totally symmetric normal coordinates in the S(1)-S(0) vibronic structure of (E)-phenylvinylacetylene: a quantitative analysis.

Müller CW, Newby JJ, Liu CP, Rodrigo CP, Zwier TS.

Phys Chem Chem Phys. 2010 Mar 14;12(10):2331-43. doi: 10.1039/b919912h. Epub 2010 Jan 20.

PMID:
20449346
11.

Vibronic spectroscopy of a nitrile/isonitrile isoelectronic pair: para-diisocyanobenzene and para-isocyanobenzonitrile.

Mehta-Hurt DN, Korn JA, Gutberlet AK, Zwier TS.

J Phys Chem A. 2015 Mar 26;119(12):2863-77. doi: 10.1021/acs.jpca.5b00099. Epub 2015 Mar 5.

PMID:
25699407
12.

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

Bednarska J, Zaleśny R, Bartkowiak W, Ośmiałowski B, Medved' M, Jacquemin D.

J Chem Theory Comput. 2017 Sep 12;13(9):4347-4356. doi: 10.1021/acs.jctc.7b00469. Epub 2017 Aug 24.

PMID:
28777575
13.

S(1)/S(2) excitonic splittings and vibronic coupling in the excited state of the jet-cooled 2-aminopyridine dimer.

Ottiger P, Leutwyler S, Köppel H.

J Chem Phys. 2009 Nov 28;131(20):204308. doi: 10.1063/1.3266937.

PMID:
19947681
15.

Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations.

Neugebauer J, Jan Baerends E, Nooijen M.

J Phys Chem A. 2005 Feb 17;109(6):1168-79.

PMID:
16833427
16.

Resonantly enhanced multiphoton ionization and zero kinetic energy photoelectron spectroscopy of benzo[g,h,i]perylene.

Zhang J, Harthcock C, Kong W.

J Phys Chem A. 2012 Feb 16;116(6):1551-7. doi: 10.1021/jp2109576. Epub 2012 Feb 3.

PMID:
22260341
17.

Resonance Raman scattering of rhodamine 6G as calculated by time-dependent density functional theory: vibronic and solvent effects.

Guthmuller J, Champagne B.

J Phys Chem A. 2008 Apr 10;112(14):3215-23. doi: 10.1021/jp7112279. Epub 2008 Mar 8.

PMID:
18327928
18.

Fluorescence and REMPI spectroscopy of jet-cooled isolated 2-phenylindene in the S1 state.

Müller C, Klöppel-Riech M, Schröder F, Schroeder J, Troe J.

J Phys Chem A. 2006 Apr 20;110(15):5017-31.

PMID:
16610820
19.

Out-of-plane low-frequency vibrations and nonradiative decay in the 1ππ* state of jet-cooled 5-methylcytosine.

Trachsel MA, Lobsiger S, Leutwyler S.

J Phys Chem B. 2012 Sep 13;116(36):11081-91. doi: 10.1021/jp305688m. Epub 2012 Sep 4.

PMID:
22894139
20.

Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.

Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO.

J Chem Phys. 2004 Jul 15;121(3):1432-48.

PMID:
15260688

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