Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

(2014) Dmitry V. Makhov et al.   JOURNAL OF CHEMICAL PHYSICS

Probing ultrafast dynamics in photoexcited pyrrole: timescales for 1πσ* mediated H-atom elimination

(2013) Gareth M. Roberts et al.   FARADAY DISCUSSIONS

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

(2013) Kenichiro Saita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrum

(2012) Raúl Montero et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

(2012) Kenichiro Saita et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole

(2012) Hui Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems

(2011) Dmitrii V. Shalashilin   FARADAY DISCUSSIONS

Exploring Ultrafast H-Atom Elimination versus Photofragmentation Pathways in Pyrazole Following 200 nm Excitation

(2011) Craig A. Williams et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time resolved velocity map imaging of H-atom elimination from photoexcited imidazole and its methyl substituted derivatives

(2011) David J. Hadden et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

(2010) Alexis L. Thompson et al.   CHEMICAL PHYSICS

Exploring the mechanisms of H atom loss in simple azoles: Ultraviolet photolysis of pyrazole and triazole

(2010) Graeme A. King et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine

(2010) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer

(2010) David Mendive-Tapia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited Electronic States and Nonadiabatic Effects in Contemporary Chemical Dynamics

(2009) Susanta Mahapatra   ACCOUNTS OF CHEMICAL RESEARCH

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model

(2009) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

(2009) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

πσ* excited states in molecular photochemistry

(2009) Michael N. R. Ashfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes

(2008) Dmitrii V. Shalashilin et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS

Near-UV photolysis of substituted phenols : Part II. 4-, 3- and 2-methylphenol

(2008) Graeme A. King et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol

(2008) M. N. R. Ashfold et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

UV photodissociation of N-methylpyrrole: The role of 1πσ∗ states in non-hydride heteroaromatic systems

(2007) Alan G. Sage et al.   CHEMICAL PHYSICS