Time-dependent excited-state molecular dynamics of photodissociation of lanthanide complexes for laser-assisted metal-organic chemical vapour deposition

Assessment of optimal control mechanism complexity by experimental landscape Hessian analysis: fragmentation of CH2BrI

“…The main goal is to explore the physical origin of the key Hessian features as described in section 3. Importantly, detailed modeling of photo-induced molecular fragmentation requires knowledge of multiple electronic potential energy surfaces involving higher lying electronic excited states and their couplings as well as the performance of nuclear dynamics [46][47][48][49]. Such simulations can be arduous, and we aim to demonstrate that even a simple physical model containing resonant and non-resonant processes can qualitatively explain the observed Hessian spectra.…”

Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes

“…The original work provides the general idea in a very simplified implementation. 54 A detailed comparison of reaction mechanisms developed from analysis of TDESMD calculations and analysis of experimental data is provided in ref 23. A conversion of the TDESMD trajectory into the theoretical mass spectrum and comparison of alternative limits of excitedstate MD are analyzed in ref 24.…”

Announcement of the winner of the Longuet-Higgins Early Career Researcher Prize 2014

“…This year, we received 29 nominations across 15 different countries from which the Editors established a shortlist [10,[15][16][17][18][19] before making their decision. The entries encompassed both experimental and theoretical approaches and underlined the exciting science being published in Molecular Physics across all fields covered by the journal: quantum chemistry and electronic structure theory; chemical dynamics, photophysics and spectroscopy; spin resonance; statistical mechanics of liquids, soft matter and complex systems.…”