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LICC Laboratorio Interdipartimentale di Chimica Computazionale

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Address

14th JULY 2009

Università degli Studi di Padova

Dipartimento di Scienze Chimiche

Via Marzolo 1 35131 Padova ITALY

Scientific coordinator: Antonino Polimeno

System manager: Gian Pietro Sella

Activities

15th JULY 2009

LICC is a computational facility dedicated to in silico description of soft- and hard materials and biosystems.
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Software repository

16th JULY 2009

A repository of software is available for diverse chemical applications, under open source license.
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Latest News

Presentation

14th JULY 2009

LICC is a laboratory of the Department of Chemistry at the University of Padova, dedicated to computational chemistry. The facility is open to researchers of the University of Padova. Main activities are devoted to computational and theoretical chemistry through a wide range of theoretical approaches and computational techniques, all focussed on the interpretation, simulation, characterization and rationalization of complex molecular systems, functionalized materials at nanoscale, biomolecular processes.

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A software suite for magnetic spectroscopies

25th APRIL 2006

We have recently made available new software tools aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements and nuclear magnetic resonance (NMR). The new codes implement an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hydrodynamical), and evaluates ESR/NMR spectra for rigid or flexible single or multi-labelled paramagnetic molecules in isotropic and ordered phases, based on a numerical solution of a stochastic Liouville equation.
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