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 […]
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 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 MoreCNR-ICCOM carries out research activities in the field of Green Chemistry and Sustainable Processes, in order to support the industry in the development of new process methodologies and to facilitate a transition from a linear to a circular economy model, providing new know-how. and concepts, and developing innovative technologies. These activities include the development of […]
Read MoreThe CNR-ICCOM Publications have been deposited on the new database IRIS-CNR, online since March 2024. The database is regularly updated and can be accessed, filtered for CNR-ICCOM products, from this link. It is still possible to access the previous database ExploRA-CNR, filtered for CNR-ICCOM products deposited within February 2024 from this link.
Read MoreThe analytical and bioanalytical chemistry research group operates at CNR-ICCOM in Pisa. The group has a long experience in spectroscopic techniques (atomic absorption and fluorescence spectrometry, infrared spectroscopy, Raman, light scattering, molecular fluorescence and UV-vis spectroscopy), chromatography (liquid chromatography and gas chromatography), and hyphenated techniques based on conventional detectors (UV, visible, fluorescence, mass spectrometry, atomic […]
Read MoreThe Applied and Laser Spectroscopy Laboratory (ALS-Lab) began its activity in the last years of the last century within the former Institute of Atomic and Molecular Physics of the CNR. Since 2010 it has been part of the CNR-ICCOM secondary structure in Pisa. The Laboratory has decades of experience in optics and spectroscopy, and in […]
Read MoreThe advanced energy materials laboratory (LAEM-Lab) of the Institute of Chemistry of Organometallic Compounds (ICCOM-CNR) is located at the National Research Council (CNR) research area of Florence and its principal activities are: the synthesis and characterization of inorganic, organic and organometallic compounds for various green chemistry applications; the synthesis and the characterization of anodic and […]
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