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Items: 17

1.

Nonstatistical Dissociation Dynamics of Nitroaromatic Chromophores.

Blackshaw KJ, Ortega BI, Quartey NK, Fritzeen WE, Korb RT, Ajmani AK, Montgomery L, Marracci M, Vanegas GG, Galvan J, Sarvas Z, Petit AS, Kidwell NM.

J Phys Chem A. 2019 May 16;123(19):4262-4273. doi: 10.1021/acs.jpca.9b02312. Epub 2019 May 7.

PMID:
31038954
2.

Simple and Efficient Theoretical Approach To Compute 2D Optical Spectra.

Jain A, Petit AS, Anna JM, Subotnik JE.

J Phys Chem B. 2019 Feb 21;123(7):1602-1617. doi: 10.1021/acs.jpcb.8b08674. Epub 2019 Feb 13.

PMID:
30758206
3.

Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra.

Petit AS, Subotnik JE.

J Chem Theory Comput. 2015 Sep 8;11(9):4328-41. doi: 10.1021/acs.jctc.5b00510. Epub 2015 Aug 13.

PMID:
26575927
4.

A Highly Effective Ruthenium System for the Catalyzed Dehydrogenative Cyclization of Amine-Boranes to Cyclic Boranes under Mild Conditions.

Wallis CJ, Alcaraz G, Petit AS, Poblador-Bahamonde AI, Clot E, Bijani C, Vendier L, Sabo-Etienne S.

Chemistry. 2015 Sep 7;21(37):13080-90. doi: 10.1002/chem.201501569. Epub 2015 Jul 28.

PMID:
26220052
5.

Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories.

Petit AS, Subotnik JE.

J Chem Phys. 2014 Oct 21;141(15):154108. doi: 10.1063/1.4897258.

PMID:
25338882
6.

Infrared-driven unimolecular reaction of CH₃CHOO Criegee intermediates to OH radical products.

Liu F, Beames JM, Petit AS, McCoy AB, Lester MI.

Science. 2014 Sep 26;345(6204):1596-8. doi: 10.1126/science.1257158.

PMID:
25258077
8.

Electronic structure and formation of simple ferryloxo complexes: mechanism of the Fenton reaction.

Petit AS, Pennifold RC, Harvey JN.

Inorg Chem. 2014 Jul 7;53(13):6473-81. doi: 10.1021/ic500379r. Epub 2014 May 1.

PMID:
24785907
9.

Physicochemical and microbiological characteristics of biltong, a traditional salted dried meat of South Africa.

Petit T, Caro Y, Petit AS, Santchurn SJ, Collignan A.

Meat Sci. 2014 Mar;96(3):1313-7. doi: 10.1016/j.meatsci.2013.11.003. Epub 2013 Nov 13.

PMID:
24334054
10.

Simultaneous evaluation of multiple rotationally excited states of H3(+), H3O(+), and CH5(+) using diffusion Monte Carlo.

Petit AS, Ford JE, McCoy AB.

J Phys Chem A. 2014 Sep 4;118(35):7206-20. doi: 10.1021/jp408821a. Epub 2013 Oct 24.

PMID:
24053598
11.

Diffusion Monte Carlo in internal coordinates.

Petit AS, McCoy AB.

J Phys Chem A. 2013 Aug 15;117(32):7009-18. doi: 10.1021/jp312710u. Epub 2013 Mar 13.

PMID:
23410209
12.
13.

Unraveling rotation-vibration mixing in highly fluxional molecules using diffusion Monte Carlo: applications to H3+ and H3O+.

Petit AS, Wellen BA, McCoy AB.

J Chem Phys. 2012 Feb 21;136(7):074101. doi: 10.1063/1.3681391.

PMID:
22360230
14.

Atmospheric hydrocarbon activation by the hydroxyl radical: a simple yet accurate computational protocol for calculating rate coefficients.

Petit AS, Harvey JN.

Phys Chem Chem Phys. 2012 Jan 7;14(1):184-91. doi: 10.1039/c1cp21367a. Epub 2011 Nov 9.

PMID:
22073400
15.

Ruthenium agostic (phosphinoaryl)borane complexes: multinuclear solid-state and solution NMR, X-ray, and DFT studies.

Gloaguen Y, Alcaraz G, Petit AS, Clot E, Coppel Y, Vendier L, Sabo-Etienne S.

J Am Chem Soc. 2011 Nov 2;133(43):17232-8. doi: 10.1021/ja203828r. Epub 2011 Oct 10.

PMID:
21905707
16.

Diffusion Monte Carlo approaches for evaluating rotationally excited states of symmetric top molecules: application to H(3)O(+) and D(3)O(+).

Petit AS, McCoy AB.

J Phys Chem A. 2009 Nov 12;113(45):12706-14. doi: 10.1021/jp905098k. Erratum in: J Phys Chem A. 2011 Aug 25;115(33):9325-7.

PMID:
19678634
17.

Engineering of large numbers of highly specific homing endonucleases that induce recombination on novel DNA targets.

Arnould S, Chames P, Perez C, Lacroix E, Duclert A, Epinat JC, Stricher F, Petit AS, Patin A, Guillier S, Rolland S, Prieto J, Blanco FJ, Bravo J, Montoya G, Serrano L, Duchateau P, Pâques F.

J Mol Biol. 2006 Jan 20;355(3):443-58. Epub 2005 Nov 15.

PMID:
16310802

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