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Items: 24

1.

Excited-State Molecular Dynamics Triggered by Light Pulses- Ab Initio Multiple Spawning vs Trajectory Surface Hopping.

Mignolet B, Curchod BFE.

J Phys Chem A. 2019 Apr 25;123(16):3582-3591. doi: 10.1021/acs.jpca.9b00940. Epub 2019 Apr 15.

PMID:
30938525
2.

Steering the outcome of a photochemical reaction-An in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses.

Mignolet B, Curchod BFE.

J Chem Phys. 2019 Mar 14;150(10):101101. doi: 10.1063/1.5089124.

PMID:
30876374
3.

Sub-Femtosecond Stark Control of Molecular Photoexcitation with Near Single-Cycle Pulses.

Mignolet B, Curchod BFE, Remacle F, Martínez TJ.

J Phys Chem Lett. 2019 Feb 21;10(4):742-747. doi: 10.1021/acs.jpclett.8b03814. Epub 2019 Feb 4.

PMID:
30695646
4.

Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60.

Stefanou M, Chandler HJ, Mignolet B, Williams E, Nanoh SA, Thompson JOF, Remacle F, Schaub R, Campbell EEB.

Nanoscale. 2019 Feb 7;11(6):2668-2678. doi: 10.1039/c8nr07088a.

PMID:
30357213
5.

A walk through the approximations of ab initio multiple spawning.

Mignolet B, Curchod BFE.

J Chem Phys. 2018 Apr 7;148(13):134110. doi: 10.1063/1.5022877.

PMID:
29626896
6.

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling.

Peters WK, Couch DE, Mignolet B, Shi X, Nguyen QL, Fortenberry RC, Schlegel HB, Remacle F, Kapteyn HC, Murnane MM, Li W.

Proc Natl Acad Sci U S A. 2017 Dec 26;114(52):E11072-E11081. doi: 10.1073/pnas.1712566114. Epub 2017 Nov 6.

7.

Where Ion Mobility and Molecular Dynamics Meet To Unravel the (Un)Folding Mechanisms of an Oligorotaxane Molecular Switch.

Hanozin E, Mignolet B, Morsa D, Sluysmans D, Duwez AS, Stoddart JF, Remacle F, De Pauw E.

ACS Nano. 2017 Oct 24;11(10):10253-10263. doi: 10.1021/acsnano.7b04833. Epub 2017 Sep 13.

PMID:
28881131
8.

Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes.

Bohl E, Mignolet B, Johansson JO, Remacle F, Campbell EEB.

Phys Chem Chem Phys. 2017 Sep 13;19(35):24090-24099. doi: 10.1039/c7cp03913a.

PMID:
28835958
9.

Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: a 2D quantum nuclear dynamical study.

van den Wildenberg S, Mignolet B, Levine RD, Remacle F.

Phys Chem Chem Phys. 2017 Aug 2;19(30):19837-19846. doi: 10.1039/c7cp02048a.

PMID:
28726858
10.

A new electron-ion coincidence 3D momentum-imaging method and its application in probing strong field dynamics of 2-phenylethyl-N, N-dimethylamine.

Fan L, Lee SK, Tu YJ, Mignolet B, Couch D, Dorney K, Nguyen Q, Wooldridge L, Murnane M, Remacle F, Bernhard Schlegel H, Li W.

J Chem Phys. 2017 Jul 7;147(1):013920. doi: 10.1063/1.4981526.

PMID:
28688410
11.

The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field.

Xiong H, Mignolet B, Fang L, Osipov T, Wolf TJ, Sistrunk E, Gühr M, Remacle F, Berrah N.

Sci Rep. 2017 Mar 9;7(1):121. doi: 10.1038/s41598-017-00124-9.

12.

Nuclear Motion Driven Ultrafast Photodissociative Charge Transfer of the PENNA Cation: An Experimental and Computational Study.

Sun S, Mignolet B, Fan L, Li W, Levine RD, Remacle F.

J Phys Chem A. 2017 Feb 23;121(7):1442-1447. doi: 10.1021/acs.jpca.6b12310. Epub 2017 Feb 13.

PMID:
28135094
13.

Transition from SAMO to Rydberg State Ionization in C60 in Femtosecond Laser Fields.

Li H, Mignolet B, Wang Z, Betsch KJ, Carnes KD, Ben-Itzhak I, Cocke CL, Remacle F, Kling MF.

J Phys Chem Lett. 2016 Nov 17;7(22):4677-4682. Epub 2016 Nov 7.

14.
15.

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection.

Mignolet B, Curchod BF, Martínez TJ.

Angew Chem Int Ed Engl. 2016 Nov 21;55(48):14993-14996. doi: 10.1002/anie.201607633. Epub 2016 Oct 26.

PMID:
27781367
16.

Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory.

Oliveira MJ, Mignolet B, Kus T, Papadopoulos TA, Remacle F, Verstraete MJ.

J Chem Theory Comput. 2015 May 12;11(5):2221-33.

PMID:
26894253
17.

Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60.

Bohl E, Sokół KP, Mignolet B, Thompson JO, Johansson JO, Remacle F, Campbell EE.

J Phys Chem A. 2015 Nov 25;119(47):11504-8. doi: 10.1021/acs.jpca.5b10339. Epub 2015 Nov 16.

PMID:
26551039
18.

Measurement and laser control of attosecond charge migration in ionized iodoacetylene.

Kraus PM, Mignolet B, Baykusheva D, Rupenyan A, Horný L, Penka EF, Grassi G, Tolstikhin OI, Schneider J, Jensen F, Madsen LB, Bandrauk AD, Remacle F, Wörner HJ.

Science. 2015 Nov 13;350(6262):790-5. doi: 10.1126/science.aab2160. Epub 2015 Oct 22.

19.

Coherent electronic wave packet motion in C(60) controlled by the waveform and polarization of few-cycle laser fields.

Li H, Mignolet B, Wachter G, Skruszewicz S, Zherebtsov S, Süssmann F, Kessel A, Trushin SA, Kling NG, Kübel M, Ahn B, Kim D, Ben-Itzhak I, Cocke CL, Fennel T, Tiggesbäumker J, Meiwes-Broer KH, Lemell C, Burgdörfer J, Levine RD, Remacle F, Kling MF.

Phys Rev Lett. 2015 Mar 27;114(12):123004. Epub 2015 Mar 27.

PMID:
25860740
20.

Electronic dynamics by ultrafast pump photoelectron detachment probed by ionization: a dynamical simulation of negative-neutral-positive in LiH(-).

Mignolet B, Levine RD, Remacle F.

J Phys Chem A. 2014 Aug 21;118(33):6721-9. doi: 10.1021/jp504592f. Epub 2014 Jun 27.

PMID:
24936939
21.

Pump and probe of ultrafast charge reorganization in small peptides: a computational study through sudden ionizations.

Kuś T, Mignolet B, Levine RD, Remacle F.

J Phys Chem A. 2013 Oct 10;117(40):10513-25. doi: 10.1021/jp407295t. Epub 2013 Sep 25.

PMID:
24015765
22.

Hot electron production and diffuse excited states in C70, C82, and Sc3N@C80 characterized by angular-resolved photoelectron spectroscopy.

Johansson JO, Bohl E, Henderson GG, Mignolet B, Dennis TJ, Remacle F, Campbell EE.

J Chem Phys. 2013 Aug 28;139(8):084309. doi: 10.1063/1.4818987.

PMID:
24006999
23.

Probing rapidly-ionizing super-atom molecular orbitals in C60: a computational and femtosecond photoelectron spectroscopy study.

Mignolet B, Johansson JO, Campbell EE, Remacle F.

Chemphyschem. 2013 Oct 7;14(14):3332-40. doi: 10.1002/cphc.201300585. Epub 2013 Aug 8.

PMID:
23929667
24.

Stereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study.

Mignolet B, Gijsbertsen A, Vrakking MJ, Levine RD, Remacle F.

Phys Chem Chem Phys. 2011 May 14;13(18):8331-44. doi: 10.1039/c1cp20094a. Epub 2011 Apr 12.

PMID:
21487598

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