Finite-temperature single molecule vibrational dynamics from combined density functional tight binding extended lagrangian dynamics simulations and time series analysis

Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density functional tight binding semiempirical quantum mechanics, we study the vibrational dynamics of a single molecule at series of finite temperatures, spanning quite wide range. Data generated by molecular dynamics simulations are further analyzed and processed using time series analytic methods, based on correlation functions formalism, leading to both vibrational density of states spectra and infrared absorption spectra at finite temperatures. The temperature-induced dynamics in structural intramolecular parameters is correlated to the observed changes in the spectral regions relevant to molecular detection. In particular, we consider a case when an intramolecular X-H stretching vibrational states are notably dependent on the intramolecular torsional degree of freedom, the dynamics of which is, on the other hand, strongly temperature-dependent.publishedVersio

Draft Methodology for FAIR-by-Design Learning Materials

This document describes a methodology for FAIR-by-design production of learning materials based on the backward instructional process that is extended with additional activities focusing on the implementation of the FAIR guiding principles. A general discussion on important aspect of implementation such as granularity, scope, metadata schema, interoperability and publication in relevant repositories is provided together with a step by step six stage workflow and checklists that help implement the FAIR-by-design process. The outlined methodology will be used as a blueprint for a train-the-trainer course aiming to present the practical FAIR-by-design instructional design

D2.2 Methodology for FAIR-by-Design Training Materials

This document describes a methodology for FAIR-by-design production of learning materials based on the backward instructional process that is extended with additional activities focusing on the implementation of the FAIR guiding principles. A general discussion on important aspects of implementation such as granularity, scope, metadata schema, interoperability and publication in relevant repositories is provided together with a step by step six stage workflow and checklists that help implement the FAIR-by-design process. The outlined methodology will be used as a blueprint for a train-the-trainer course aiming to present the practical FAIR-by-design instructional design

Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis

Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density functional tight binding semiempirical quantum mechanics, we study the vibrational dynamics of a single molecule at series of finite temperatures, spanning quite wide range. Data generated by molecular dynamics simulations are further analyzed and processed using time series analytic methods, based on correlation functions formalism, leading to both vibrational density of states spectra and infrared absorption spectra at finite temperatures. The temperature-induced dynamics in structural intramolecular parameters is correlated to the observed changes in the spectral regions relevant to molecular detection. In particular, we consider a case when an intramolecular X-H stretching vibrational states are notably dependent on the intramolecular torsional degree of freedom, the dynamics of which is, on the other hand, strongly temperature-dependent.publishedVersio

FAIR-by-Design Learning Materials Methodology Training of Trainers

The main goal of this ToT is to provide guidance and instructions on how to use the proposed FAIR-by-Design Methodology for development of FAIR learning materials in practice. The training will take you through all steps in the methodology and showcase their implementation using practical examples and developed templates

NI4OS-Europe Second report on provider and repository integration and horizontal service delivery

"Second report on provider and repository integration and horizontal service delivery" presents the resource and provider on-boarding status. The deliverable gives details on the updated on-boarding procedure and presents integrated repositories, thematic and generic services, as well as services from the pre-production environment and relevant statistics