Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...
We characterize the superionic phase transition and the lattice and electronic structures of the archetypal type-I superionic conductor alpha-AgI using extensive first-principles molecular dynamics calculations. We find that superionicity is signaled by a ...
We report on microscopic observation of solvation by argon atoms of excited states of an ethylenic-like mol., TDMAE (tetrakis dimethylaminoethylene). Two exptl. methods were used: gas phase dynamics for the observation of the evolution through excited stat ...
The :T-stacking of oxidized thiophene oligomers is investigated using extensive ab initio quantum chemistry methods. Dimers of singly charged oligothiophenes are unstable in the gas phase but can be stabilized as bound dications in the singlet state by a p ...
Structural dynamics in semi-quantum and quantum solids (Ne, H2 and D2) is reported, and compared to results in classical solids such as Ar. The structural dynamics is driven by excitation of the lowest Rydberg state of the NO impurity. The resulting charge ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
The structural changes due to formation of electronic bubbles in solid D2 are studied by fluorescence, fluorescence-excitation, and fluorescence-depletion spectroscopy of the lowest Rydberg state, A 2S+(3ss), of the NO impurity. The A X band is strongly bl ...
Reactions of metalated nucleophiles M(I)Y [Y = OR, SR, NR2, PR2, AsR2, CR3, Si(SiMe3)3, R = organyl, H] with bis(2,2,6,6-tetramethylpiperidino)aluminum halides [tmp2AlX, (X = Cl, Br, I)] offer facile access to a variety of bis(amino)alanes of the type tmp2 ...
