G
Giacomo Prampolini
Researcher at University of Pisa
Publications - 106
Citations - 2465
Giacomo Prampolini is an academic researcher from University of Pisa. The author has contributed to research in topics: Molecular dynamics & Liquid crystal. The author has an hindex of 29, co-authored 99 publications receiving 2158 citations. Previous affiliations of Giacomo Prampolini include University of Naples Federico II & Scuola Normale Superiore di Pisa.
Papers
More filters
Journal ArticleDOI
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations.
Ivo Cacelli,Giacomo Prampolini +1 more
TL;DR: A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the united atom approach or other coarse grained models, by performing molecular dynamics simulations on several different molecules.
Journal ArticleDOI
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
TL;DR: A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules, and the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.
Journal ArticleDOI
Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.
TL;DR: The agreement of these data with experimental measurements confirms the reliability of the proposed force field, and the accuracy of the modeled force field results is satisfactory.
Journal ArticleDOI
Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach
TL;DR: Although, in the case of toluene, specific solvation is not fundamental, the detailed conformational sampling in solution has confirmed the importance of a dynamic descriptions of the molecular geometry for a reliable description of the photophysical properties of the dye.
Journal ArticleDOI
Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4 ' - cyanobiphenyl (5CB) dimer
TL;DR: In this article, the authors present a method for computing intermolecular energies of large molecules based on a suitable fragmentation scheme, which allows one to express the complete interaction energy as a sum of interaction energies between pairs of fragments.