A5007639679- Molecular spectroscopy and chirality
- Spectroscopy and Quantum Chemical Studies
- Supramolecular Self-Assembly in Materials
- Nanocluster Synthesis and Applications
- Coordination Chemistry and Organometallics
- Chemical Reaction Mechanisms
- Molecular Junctions and Nanostructures
- Chemical Synthesis and Analysis
- Photoreceptor and optogenetics research
- Synthesis and pharmacology of benzodiazepine derivatives
- Biochemical Analysis and Sensing Techniques
- Advanced Photocatalysis Techniques
- Synthesis and characterization of novel inorganic/organometallic compounds
- Inorganic Fluorides and Related Compounds
- Advanced Nanomaterials in Catalysis
- Polydiacetylene-based materials and applications
- Organoboron and organosilicon chemistry
- Advanced Thermodynamics and Statistical Mechanics
- Advanced biosensing and bioanalysis techniques
- Quantum and electron transport phenomena
- Synthesis and Characterization of Heterocyclic Compounds
- Nanoplatforms for cancer theranostics
- Random Matrices and Applications
- DNA and Nucleic Acid Chemistry
- Machine Learning in Materials Science
The Abdus Salam International Centre for Theoretical Physics (ICTP)
2024-2025
University of Trieste
2021-2024
The water-soluble glutathione-protected [Au25(GSH)18]-1 nanocluster was investigated by integrating several methodologies such as molecular dynamics simulations, essential analysis, and state-of-the-art time-dependent density functional theory calculations. Fundamental aspects conformational, weak interactions solvent effects, especially hydrogen-bonds, were included found to play a fundamental role in assessing the optical response of this system. Our analysis demonstrated not only that...
Biological systems, including proteins, employ water-mediated supramolecular interactions to adopt specific conformations for their functions. However, current solid-state materials are typically stiff and fail capture the dynamic behaviors observed in proteins. Here, we present crystal-hydrates of aliphatic dipeptides with sequence-isomers leucine (L) isoleucine (I). These crystals exhibit shallow conformational energy landscapes, various reconfigurable crystal nano-architectures accessible...
Photoluminescence of non-aromatic supramolecular chemical assemblies has attracted considerable attention in recent years due to its potential for use molecular sensing and imaging technologies. The underlying structural origins, the mechanisms light emission these systems, generality this phenomenon remain elusive. Here, we demonstrate that crystals L-Cysteine (Cys) formed heavy water ($\text{D}_2\text{O}$) exhibit distinct packing hydrogen-bond networks, resulting significantly enhanced...
The use of computer simulations to study the properties aqueous systems is, today more than ever, an active area research. In this context, during last decade there has been a tremendous growth in data-driven approaches develop accurate potentials for water as well characterize its complexity chemical and biological contexts. We highlight progress, giving historical on path development many-body reactive model chemistry, including role machine learning strategies. focus specifically...
In this paper, we propose to compute the electronic circular dichroism (ECD) spectra of chiral molecules using a real-time propagation time-dependent Schrödinger equation (TDSE) in space field-free eigenstates, by coupling TDSE with given treatment structure target. The induced magnetic moment is used ECD spectrum from an explicit electric perturbation. full matrix representing transition states generated that among pairs molecular orbitals. present work, show methyloxirane, several...
Abstract The present study consists in a novel computational protocol to model the UV‐circular dichroism spectra of solvated species. It makes use quantum‐chemical calculations on series conformations flexible chromophore or chromophore/solvent clusters extracted from molecular dynamic simulations. is described and applied aqueous cationic tripeptide GAG + neutral decapeptide (GVGVP) 2 . has proven able to: (i) properly consider conformational motion solute given environment; (ii) give...
Effects of the conformational dynamics 2-PET protective ligands on electronic circular dichroism (ECD) chiral Au38(SC2H4Ph)24 cluster are investigated. We adopt a computational protocol in which ECD spectra calculated via first principle polTDDFT approach series conformations extracted from MD simulations by using Essential Dynamics (ED) analysis, and then properly weighted to predict final spectrum. find that experimental spectral features well reproduced, whereas significant discrepancies...
The prediction of dipeptide assembly into crystals or gels is challenging. This work reveals the diverging conformational landscape that guides self-organization towards different outcomes. In silico and experimental data enabled deciphering electronic circular dichroism (ECD) spectra self-assembling dipeptides to reveal folded extended conformers as key players.
Nonadiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of systems after light absorption. These phenomena require approximations that go beyond Born-Oppenheimer approximation, and accuracy results heavily depends on electronic structure theory employed. Sophisticated methods, however, make these techniques computationally expensive, even medium size systems. Consequently, simulations are often performed simplified...
We report a computational study and analysis of the optical absorption photodecay processes in two subnanometer metal complexes deposited on an oxide support, regular MgO(100) surface: (i) Ag3(HCO3)(C2H4)2(O) (ii) Ag3(CO2F)(C2H4)2(O). These aggregates are chosen as derivatives Ag3(CO3)(C2H4)2(O) ligand/metal-cluster/support complex, previously singled out key intermediate path ethylene partial oxidation to epoxide catalyzed by Ag3/MgO(100), serve model systems investigate photochemical...
The use of computer simulations to study the properties aqueous systems is, today more than ever, an active area research. In this context, during last decade there has been a tremendous growth in data-driven approaches develop accurate potentials for water as well characterize its complexity chemical and biological contexts. We highlight progress, giving historical on path development many-body reactive model chemistry, including role machine learning strategies. focus specifically...
The nitrogen-hybridization/pyramidalization of two solvated N-tosylisoindolinone derivatives having chiral residues in adjacent (I) or and distal (II) position has been investigated by a theoretical-computational procedure based on Molecular Dynamics simulations Quantum-Chemical calculations. After validation our methodology providing reliable repertory conformations modeling the electronic circular dichroism (EDC) spectra, features associated with N-pyramidalization were further...
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of systems after light absorption. These phenomena require approximations that go beyond Born-Oppenheimer approximation, and accuracy results heavily depends on electronic structure theory employed. Sophisticated methods, however, make these techniques computationally expensive, even medium size systems. Consequently, simulations are often performed simplified...
Biological systems, including proteins, employ water-mediated supramolecular interactions to adopt specific conformations for their functions. We present a minimalistic approach capture this behavior, using crystal-hydrates of aliphatic dipeptides with sequence-isomers leucine (L) and isoleucine (I). These crystals exhibit shallow conformational energy landscapes, various reconfigurable crystal architectures accessible through changes in sequence, relative humidity, temperature....
ΔSCF calculations reveal the nature of transitions in a B–B containing molecule, describing its electronic structure.