Barbatti M - Search Results

1

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping.

Stojanović L, Aziz SG, Hilal RH, Plasser F, Niehaus TA, Barbatti M. Stojanović L, et al. Among authors: barbatti m. J Chem Theory Comput. 2017 Dec 12;13(12):5846-5860. doi: 10.1021/acs.jctc.7b01000. Epub 2017 Dec 1. J Chem Theory Comput. 2017. PMID: 29140693

2

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

Plasser F, Barbatti M, Aquino AJ, Lischka H. Plasser F, et al. Among authors: barbatti m. J Phys Chem A. 2009 Jul 30;113(30):8490-9. doi: 10.1021/jp9032172. J Phys Chem A. 2009. PMID: 19572684

3

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study.

Kungwan N, Plasser F, Aquino AJ, Barbatti M, Wolschann P, Lischka H. Kungwan N, et al. Among authors: barbatti m. Phys Chem Chem Phys. 2012 Jul 7;14(25):9016-25. doi: 10.1039/c2cp23905a. Epub 2012 Apr 12. Phys Chem Chem Phys. 2012. PMID: 22495201

4

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer.

Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H. Plasser F, et al. Among authors: barbatti m. J Chem Phys. 2012 Dec 14;137(22):22A514. doi: 10.1063/1.4738960. J Chem Phys. 2012. PMID: 23249051

5

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.

Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M. Plasser F, et al. Among authors: barbatti m. J Chem Theory Comput. 2014 Apr 8;10(4):1395-405. doi: 10.1021/ct4011079. Epub 2014 Mar 13. J Chem Theory Comput. 2014. PMID: 26580359

6

Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation.

Szymczak JJ, Barbatti M, Lischka H. Szymczak JJ, et al. Among authors: barbatti m. J Chem Theory Comput. 2008 Aug;4(8):1189-99. doi: 10.1021/ct800148n. J Chem Theory Comput. 2008. PMID: 26631695

7

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics.

Fazzi D, Barbatti M, Thiel W. Fazzi D, et al. Among authors: barbatti m. J Am Chem Soc. 2016 Apr 6;138(13):4502-11. doi: 10.1021/jacs.5b13210. Epub 2016 Mar 23. J Am Chem Soc. 2016. PMID: 26967020

8

Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles.

Arbelo-González W, Crespo-Otero R, Barbatti M. Arbelo-González W, et al. Among authors: barbatti m. J Chem Theory Comput. 2016 Oct 11;12(10):5037-5049. doi: 10.1021/acs.jctc.6b00704. Epub 2016 Sep 14. J Chem Theory Comput. 2016. PMID: 27588827

9

UV excitations of halons.

Stojanović L, Alyoubi AO, Aziz SG, Hilal RH, Barbatti M. Stojanović L, et al. Among authors: barbatti m. J Chem Phys. 2016 Nov 14;145(18):184306. doi: 10.1063/1.4967170. J Chem Phys. 2016. PMID: 27846696

10

New Insights into the State Trapping of UV-Excited Thymine.

Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M. Stojanović L, et al. Among authors: barbatti m. Molecules. 2016 Nov 23;21(11):1603. doi: 10.3390/molecules21111603. Molecules. 2016. PMID: 27886099 Free PMC article.

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