Impurity Rydberg states as probes of local dynamics in the condensed phase
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.
Structural dynamics in solid hydrogens is impulsively triggered by femtosecond excitation of the lowest Rydberg state of the NO impurity. The resulting charge redistribution induces a local radial deformation of the medium ("bubble" formation) around the ...
The dynamics of electron bubble formation upon excitation of the A(3ss) Rydberg orbital of NO in solid Ne was studied by conventional spectroscopy and fs pump-probe spectroscopy. The fs pump pulse initiates the formation of a bubble by the expansion of the ...
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 ...
The description at at. level of protein folding is an ambitious goal in biophysics, particularly because of the difficulty in obtaining structural information on unfolded states. Computer simulations can contribute in achieving this goal. Here we report th ...
The range of chem. problems that are directly accessible to first-principles mol. dynamics simulations based on d. functional theory is extended with a novel method apt to accelerate rare reactive events. The introduction of a finite electronic temp. withi ...
A review. Since the first mol. dynamics simulations of hard spheres by Alder and Wainwright in the fifties of the last century (Alder, B.J. and Wainwright, T.E. (1957) Phase transition for a hard sphere system, J. Chem. Phys. 27, 1208-1209), this method ha ...
We present a novel method, canonical adiabatic free energy sampling (CAFES) that allows for the efficient exploration of the free energy surface of a subsystem (S) embedded in an environment (E) using mol. dynamics simulations. The dynamics of S is decoupl ...
Excitation of the A(3ss) Rydberg state of NO leads to an extensive rearrangement of the environment, which was studied by classical mol. dynamics simulations and normal mode anal., using pair potentials from the literature. The medium response is independe ...
A review with 184 refs. The authors review the principles of the Car-Parrinello method for ab initio mol. dynamics (AIMD) simulations by first outlining the foundations of the method based on d. functional theory, plane wave basis sets and pseudopotentials ...
The structural and thermodn. properties of a 6-residue β-peptide I that was designed to form a hairpin conformation have been studied by NMR spectroscopy and mol. dynamics simulation in methanol soln. The predicted hairpin would be characterized by a 10-me ...