Timescales of N-H bond dissociation in pyrrole: a nonadiabatic dynamics study
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The structural and dynamical properties of the four a-helix bundle Due Ferri 1, which is a generic mimic of diiron proteins, have been explored using d. functional theory (DFT) based and hybrid quantum/classical mol. dynamics (QM/MM) simulations. Four quan ...
We study the general class of gravitational field theories constructed on the basis of scale invariance (and therefore absence of any mass parameters) and invariance under transverse diffeomorphisms, which are the 4-volume conserving coordinate transformat ...
In the discussion on the use of the surface Laplacian (SL) of the distribution of bioelectric potentials on the body surface, the question remained open whether a complete specification of the SL of the potential over the surface bounding a volume conducto ...
The reactivity of hypoiodous acid (HOI) is an important factor for the fate of iodine in oxidative drinking water treatment. The possible reactions of HOI are its disproportionation, its oxidation to iodate (IO3-), or the reaction with natural organic matt ...
The kilogram is the last unit of the international system of units (SI) still based on a material artefact, the international prototype of the kilogram (IPK). The comparisons made in the last hundred years have clearly revealed a long-term relative drift b ...
Coupling fast triplet-triplet energy transfer (TTET) between xanthone and naphthylalanine to the helix-coil equilibrium in alanine-based peptides allowed the observation of local equilibrium fluctuations in alpha-helices on the nanoseconds to microseconds ...
This thesis is devoted to studying field-theoretical branes in warped geometries, with emphasis on brane excitations and properties of background solutions. Firstly, we examine the features of a model in which our universe is represented by a local string- ...
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...
The evolution of the electromagnetic coupling, α, in the momentum-transfer range 1800 GeV2 < -Q2 < 21600 GeV2 is studied with about 40 000 Bhabha-scattering events collected with the L3 detector at LEP at centre-of-mass energies √s = 189-209 GeV. The runni ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...