Publication
DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S
Related publications (67)
Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
2010The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
Majed Chergui, Ivano Tavernelli, Van Thai Pham, Renske Marjan van der Veen
The L-3 X-ray absorption spectrum of aqueous iodide is reported, and its EXAFS is compared to theoretical spectra reconstructed from the radial distribution function of the iodide hydration obtained from classical, hybrid Quantum Mechanics Molecular Mechan ...
Elsevier2010Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths
Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza
Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...
2009Importance of weak interactions in liquid water
Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
2009Solid-supported thin elastomer films deformed by microdrops
A sessile droplet can deform the surface of a soft solid not only with its weight. The surface tension pulls up a ridge at the perimeter of the drop, and the capillary pressure embosses a quasi-spherical dimple underneath the drop. This holds for the case ...
Royal Society of Chemistry2009Short range attractive colloids: Dynamics and energy landscape properties
We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...
2008Spectral coarse graining and synchronization in oscillator networks
Paolo De Los Rios, David Gfeller
Coarse graining techniques offer a promising alternative to large-scale simulations of complex dynamical systems, as long as the coarse-grained system is truly representative of the initial one. Here, we investigate how the dynamical properties of oscillat ...
American Physical Society2008In silico DNA-binding and rational design of ruthenium-arene anticancer drugs
Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
EPFL2007Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations
Density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. CPMD and hybrid molecular mechanics/CPMD schemes have re ...
2007Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations
Alfredo Pasquarello, Peter Broqvist, Fabien Devynck
Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...
2007