Last available version is FCclasses 3. FCclasses3 is a code written by Fabrizio Santoro (ICCOM-CNR) and Javier Cerezo (UAM) in Fortran 90 with some parts in Fortran 77. It computes vibronic spectra and nonradiative rates based on the harmonic approximation. It has been released in July 2022. Minor changes have been made on November 23 […]
Read MoreThe interaction energies obtained by Quantum Mechanical (QM) calculations for a number of selected dimer conformations extracted from classical Molecular Dynamics (MD) simulations are used to parameterize inter-molecular force fields, through an iterative automated procedure. The Picky package is a collection of computational tools devised to obtain Quantum Mechanically Derived Force-Fields (QMD-FF) through an automated […]
Read MoreTuesday 16th November 2021 at 14.30 Lecture Room Toraldo di Francia – Building F, CNR Florence Research Area, Sesto Fiorentino (FI). Prof. Ishan Barman, Department of Mechanical Engineering at Johns Hopkins University, Baltimora (USA). Title: “Molecular analysis and cellular phenotyping at the intersection of Raman spectroscopy and advanced nanomaterials” FLYER
Read MoreFriday 29th October 2021 at 11.30 am New Researchers Series – ICCOM Webinar no. 12 – access through GoToMeeting Dr. Carmen Moreno-Marrodán, ICCOM Sesto Fiorentino Title: “Green Chemistry Through Heterogeneous Catalysis” FLYER
Read MoreThe 18th Conference on Pericyclic Reactions and Synthesis of Hetero- and Carbocyclic Systems will be held in Florence on 28 and 29 October 2021. Participation is free. This edition of the conference will see the work carried out in the lecture hall of the University of Florence located in Piazza San Marco in the center […]
Read MoreCNR-ICCOM Director Dr. Francesco Vizza was interviewed by the RES Magazine on the issue of the situation of the production of lithium batteries, examining the problems related to the costs of rare materials or to be considered, and the prospects for their recycling from a perspective of circular and sustainable economy. In the words of […]
Read MoreDr. Elisa Carignani is one of the two winners of the Galileo Galilei International Award for the promotion of scientific research reserved for Young Scholars for the year 2020/2021. The award, promoted by the Rotary District 2071 of Tuscany in collaboration with the Galileo Galilei Award Foundation, is reserved for young researchers who have distinguished […]
Read MoreAn integrated and user-friendly tool for the parameterization of intra-molecular force fields from quantum mechanical data The energy and its first and second geometrical derivatives obtained by Quantum Mechanical (QM) calculations for a number of conformations of a single molecule in its ground- or excited states are used to parameterize intra-molecular force fields, suitable for […]
Read MoreThe publication “Get to know MY ORMA” is born, in which short interviews on the three fellows of the ORMA Project will be published on a quarterly basis, to learn more about who they are, their training path and the activities they carry out in the Pisa Research Area. The ORMA project – Higher education […]
Read MoreFriday 8th October 2021 at 11.30 am New Researchers Series – ICCOM Webinar no. 11 – access through GoToMeeting Dr. Antonella Guerriero, ICCOM Sesto Fiorentino Title: “The water soluble phosphines PTA and CAP: properties and applications of two similar but different ligands” FLYER
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