Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory
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The effects of internal dynamics in diffusion-driven encounters between macro-molecules represent a problem of broad relevance in molecular biology. In this view, we investigate a typical antigen-antibody reaction chain, based on a coarse-grained mechanica ...
A series of ca. 20-ns molecular dynamics simulation runs of the N-terminal H4 histone tail in its un- and tetraacetylated forms were performed using three different long-range electrostatic treatments namely, spherical-cutoff, reaction field, and particle ...
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 ...
Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term na ...
The authors describe two different implementations of time-dependent d. functional theory (TDDFT) for use in excited state mol. dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation sche ...
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 ...
The energetics of dissocn. reactions of S82+ into stoichiometric mixts. of Sn+, n = 2-7, and Sm2+, m = 3, 4, 6, 10, were investigated by the B3PW91 method [6-311+G(3df)//6-311+G*] in the gas phase and in soln., with solvation energies calcd. using the SCIP ...
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 ...
We present comparisons of theoretical and simulation results for static and dynamical correlation functions for a very simple model of attractive colloidal systems, the short-ranged square-well potential. In the region of the phase diagram investigated, th ...
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 and 400 K. Density-functional theory, p ...