Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 29, Pages 19012-19020
Publisher
Royal Society of Chemistry (RSC)
Online
2015-06-12
DOI
10.1039/c5cp02100f
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study
- (2015) Guorong Wu et al. JOURNAL OF CHEMICAL PHYSICS
- A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study
- (2014) S. P. Neville et al. JOURNAL OF CHEMICAL PHYSICS
- Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
- (2014) Felix Plasser et al. Journal of Chemical Theory and Computation
- The role of πσ* states in the photochemistry of heteroaromatic biomolecules and their subunits: insights from gas-phase femtosecond spectroscopy
- (2014) Gareth M. Roberts et al. Chemical Science
- Probing ultrafast dynamics in photoexcited pyrrole: timescales for 1πσ* mediated H-atom elimination
- (2013) Gareth M. Roberts et al. FARADAY DISCUSSIONS
- UV Photodissociation of Pyrroles: Symmetry and Substituent Effects
- (2013) Tolga N. V. Karsili et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
- (2013) Kenichiro Saita et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution
- (2013) Momir Mališ et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Dalton quantum chemistry program system
- (2013) Kestutis Aidas et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrum
- (2012) Raúl Montero et al. JOURNAL OF CHEMICAL PHYSICS
- Photoinduced Dynamics of Formic Acid Monomers and Dimers: The Role of the Double Hydrogen Bond
- (2012) Jurica Novak et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Unraveling the Mechanisms of Nonradiative Deactivation in Model Peptides Following Photoexcitation of a Phenylalanine Residue
- (2012) Momir Mališ et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
- (2011) S. Faraji et al. JOURNAL OF CHEMICAL PHYSICS
- CASSCF/CASPT2 and TD-DFT Study of Valence and Rydberg Electronic Transitions in Fluorene, Carbazole, Dibenzofuran, and Dibenzothiophene
- (2011) Ivan Ljubić et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
- (2010) Mario Barbatti et al. CHEMICAL PHYSICS
- Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations
- (2010) Lipeng Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole†
- (2010) Xiangzhu Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The UV absorption of nucleobases: semi-classical ab initio spectra simulations
- (2010) Mario Barbatti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Shaping the infrared spectrum of the acetic acid dimer in the OH-stretching range: Multiple conformers and anharmonic coupling
- (2009) Milena Petković et al. CHEMICAL PHYSICS LETTERS
- On nonadiabatic coupling vectors in time-dependent density functional theory
- (2009) Ivano Tavernelli et al. JOURNAL OF CHEMICAL PHYSICS
- Nonadiabatic coupling vectors within linear response time-dependent density functional theory
- (2009) Ivano Tavernelli et al. JOURNAL OF CHEMICAL PHYSICS
- Excited-state non-adiabatic dynamics simulations of pyrrole
- (2009) Mario Vazdar et al. MOLECULAR PHYSICS
- Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine
- (2008) Ute Werner et al. CHEMICAL PHYSICS
- Excitation energies in density functional theory: An evaluation and a diagnostic test
- (2008) Michael J. G. Peach et al. JOURNAL OF CHEMICAL PHYSICS
- Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline
- (2008) Roland Mitrić et al. JOURNAL OF CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More