G. Morelli
University of Naples Federico II
7 Papers
26 Citations
G. Morelli is an academic researcher from University of Naples Federico II. The author has contributed to research in topics: Polarizable continuum model & Basic Linear Algebra Subprograms. The author has an hindex of 4, co-authored 7 publications.
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Papers
Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach
TL;DR: In this paper, a modified AMBER force field was used to compute the UV and NMR spectra of acetone in aqueous solution by an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and classical molecular dynamics.
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UV-vis spectra of p -benzoquinone anion radical in solution by a TD-DFT/PCM approach
TL;DR: In this article, the anion radical of para-benzoquinone was studied by time dependent density functional theory (TD-DFT) including bulk solvent effects by the polarizable continuum model (PCM), and the computed vertical excitation energies for the first four low-lying doublet states were in good agreement with previous post-Hartree-Fock computations.
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SCELib4.0: The new program version for computing molecular properties in the Single Center Approach
TL;DR: The present release of SCELib allows to study larger molecular systems with respect to the previous versions by means of theoretical and technological advances, with the first implementation of an automatic generation of the R , θ , ϕ grid and a full double precision arithmetic parallel implementation of the whole package with MPI over an unlimited large many-core computing system.
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Gaussian grid: a computational chemistry experiment over a web service-oriented grid
Nico Sanna,Tiziana Castrignanò,P D’Onorio De Meo,Danilo Carrabino,Andrea Grandi,G. Morelli,Pasquale Caruso,Vincenzo Barone +7 more
TL;DR: The new developed, grid-aware, application has been tested by performing a comprehensive set of benchmarks including quantum mechanical calculations on the water molecule and the applicability of the methodology to similar codes in this scientific area is assessed.
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VOLSCAT2.0: The new version of the package for electron and positron scattering off molecular targets
TL;DR: The new version of VOLSCAT has been now fully ported on the Message Passing Interface standard and linear algebra operations are now based on CUDA and MAGMA libraries, able to exploit at best the most recent distributed computing architecture based on hybrid nodes with an efficient method of workload balancing.
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