Overdia is a free open source code aimed at the definition of diabatic electronic states and the parametrization of Linear Vibronic Coupling (LVC) Hamiltonians from Time-Dependent Density Functional Theory calculations. It can be adopted to describe molecular potential energy surfaces close to conical intersections but it also parameterizes generalized LVC models for molecular dimers and […]
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Dear Colleagues, After the postponements due to the pandemic situation caused by SARS-CoV-2, the Organizing Committee of the 44th ICCC has decided that the congress will take place in attendance in 2022. Therefore, the new dates for the 44th ICCC will be from August 28, 2022 to September 2, 2022. Important dates: Registration and Abstract […]
Read MoreFRETTY computes the excitation energy transfer (EET) rate according to Fermi Golden rule first order perturbation theory. It implements the expression known as Förster resonance energy transfer (FRET) rate. It is written in Fortran 90 apart few routines that are written in Fortran 77. Different models are adopted to compute the electronic coupling: dipolar interaction, […]
Read MoreLast 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 MoreDr. Giulia Tuci, CNR-ICCOM researcher, carrying out research in the Sesto Fiorentino (FI) site, is the winner of the Junior Research Prize 2021 of the Interdivisional Group of Catalysis (GIC) of the Italian Chemical Society (https://www.chimind.it/gic-news-gic/264-gic-awards-2021). The awards ceremony will take place at the Scientific Campus of the Ca ‘Foscari University of Venice on 10 […]
Read MoreDr. Matteo Vanni, postdoctoral research fellow at CNR-ICCOM Sesto Fiorentino and doctoral student at the University of Siena in the period 2017-2020, has been named winner of the Award for the Best Doctoral Thesis in Inorganic Chemistry 2021, in the field of materials chemistry. The award was attributed by the Board of the Inorganic Chemistry […]
Read MoreFriday 2nd July 2021 at 11.30 am New Researchers Series – Webinar ICCOM no. 9 – access through GoToMeeting Dr. Giulia Tuci, ICCOM Sesto Fiorentino Title: “Surface Engineering of Carbon Nanomaterials: a Rational Design of Sustainable Systems for Promoting Key Heterogeneous Catalytic Processes” FLYER
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