A5060901464- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Molecular Junctions and Nanostructures
- Protein Structure and Dynamics
- Mass Spectrometry Techniques and Applications
- Photoreceptor and optogenetics research
- Photosynthetic Processes and Mechanisms
- Analytical Chemistry and Chromatography
- Free Radicals and Antioxidants
- Molecular spectroscopy and chirality
- Catalytic Alkyne Reactions
- Fluorine in Organic Chemistry
- Catalytic C–H Functionalization Methods
- Antimicrobial Peptides and Activities
- X-ray Diffraction in Crystallography
- Inorganic Fluorides and Related Compounds
- Crystallization and Solubility Studies
- Electrochemical Analysis and Applications
- Ammonia Synthesis and Nitrogen Reduction
- Molecular Spectroscopy and Structure
- Atmospheric Ozone and Climate
- Chemical Synthesis and Analysis
- Metal-Catalyzed Oxygenation Mechanisms
- Antibiotic Resistance in Bacteria
University of L'Aquila
2016-2025
Istituto di Metodologie Chimiche
2006-2014
Cineca
2014
Institute of Crystallography
2014
University of Naples Federico II
2008-2010
Institute of Biostructure and Bioimaging
2010
Institute of Structure of Matter
2004-2010
Institute of Nanostructured Materials
2008-2010
University of Rome Tor Vergata
2010
University of Milan
2008
A non-adiabatic version of RRKM theory is applied to predicting the microcanonical rates for different mechanisms spin-forbidden dissociation methoxy cation and its isotopically substituted derivatives, formyl dihydrogen. The predictions are in agreement with experimental results on this system, particular occurrence a “direct’' mechanism dissociation, rather than an indirect one via hydroxymethyl cation. Abinitio computations were used throughout provide parameters needed apply theory,...
The gold-catalyzed reaction of 2-alkynyl-phenylamines with α,β-enones represents a new general one-pot entry into C-3-alkyl-indoles by sequential reactions. Gold-catalyzed cyclization/alkylation, N-alkylation/cyclization, or N-alkylation/cyclization/alkylation reactions leading to different indoles can be directed changing the 2-alkynyl-phenylamine 1/α,β-enone 3 ratio and temperature. Unusual rearrangement are observed at 140 °C. New formation propargyl-alkyl ether under mild conditions...
New density functional theory and ab initio computations on the [Fe(CO)5] system are reported. Careful exploration of basis set correlation effects leads to "best" values for difference in energy deltaE(1,3) between ground state 3[Fe(CO)4] singlet excited ca. 8 kcal mol(-1), bond dissociation BDE(3) with respect fragments + CO 40 mol(-1). A modified form B3PW91 is used explore potential surface spin-forbidden recombination reaction 3[Fe(CO)4]. Cs-symmetric minimum crossing point (MECP)...
Some years ago we developed a theoretical-computational hybrid quantum/classical methodology, the Perturbed Matrix Method (PMM), to be used in conjunction with molecular dynamics simulations for investigation of chemical processes complex systems, that proved valuable tool simulation relevant experimental observables, e.g., spectroscopic signals, reduction potentials, kinetic constants. In typical PMM calculations quantum sub-part system, centre, is embedded into an external perturbing field...
Photosystem-II (PSII) is a multi-subunit protein complex that harvests sunlight to perform oxygenic photosynthesis. Initial light-activated charge separation takes place at reaction centre consisting of four chlorophylls and two pheophytins. Understanding the processes following light excitation remains elusive due spectral congestion, ultrafast nature, multi-component behaviour charge-separation process. Here, using advanced computational multiscale approaches which take into account...
The Pt+-mediated coupling of methane and ammonia has been studied both experimentally computationally. This system serves as a model for the Degussa process industrial production valuable feedstock hydrogen cyanide. Mass spectrometric studies demonstrate that C−N bond formation is catalyzed efficiently by Pt+. Details observed reaction channels have explored computationally using B3LYP hybrid DFT/HF functional. In first step, Pt+ dehydrogenates CH4 to yield PtCH2+; in contrast,...
The peroxisome proliferator-activated receptors (PPARs) are ligand-dependent transcription factors regulating glucose and lipid metabolism. search for new PPAR ligands with reduced adverse effects respect to the marketed antidiabetic agents thiazolidinediones (TZDs) dual-agonists glitazars is highly desired. We report crystal structure activity of two enantiomeric forms a clofibric acid analogue, respectively complexed ligand-binding domain (LBD) PPARgamma, provide an explanation on...
In this article we characterize, by means of the perturbed matrix method, response electronic states a chemical system to perturbing environment. theory section describe in detail basic derivations and implications extending its theoretical framework treat possible excitonic effects, show how characterize states. Finally, using set systems interacting with complex atomic-molecular environments, nature general features state mixing transitions as caused atomic molecular interactions.
Dynamic protein–solvent interactions are fundamental for life processes, but their investigation is still experimentally very demanding. Molecular dynamics simulations up to hundreds of nanoseconds can bring light unexpected events even extensively studied biomolecules. This paper reports a combined computational/experimental approach that reveals the reversible opening two distinct fluctuating cavities in Saccharomyces cerevisiae iso-1-cytochrome c. Both channels allow water access heme...
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...
Abstract The hydroarylation of 3‐arylprop‐2‐yn‐1‐amine derivatives with arylboronic acids has been studied in the presence rhodium or palladium catalysts. By using a rhodium‐based catalytic system, β,γ‐diarylallylamines were isolated good yields. contrast, formation regiosomeric γ,γ‐diarylallylamines was achieved by means catalyst acetic acid. complementary regioselectivity displayed these two processes is consequence different cycles, involving respectively carborhodation hydropalladation...
Large-scale periodic quantum mechanical calculations (509 atoms, 7852 atomic orbitals) based on the hybrid B3LYP functional focused peptide folding induced by adsorption (001) and (010) hydroxyapatite (HA) surfaces give interesting insights role of specific interactions between surface sites peptide, which stabilize helix conformation over "native" random coil ones for in silico designed model peptides. The two peptides were derived from 12-Gly oligomer, with one (P1, C-tGGKGGGGGGEGGN-t)...
Here, we extend a recently introduced theoretical-computational procedure [M. D’Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems condensed phase. The method is based on the combination Molecular Dynamics simulations chemical calculations within Perturbed Matrix Method approach. main aim presented approach reproduce as much possible spectral line...
β-(2-Aminophenyl)-α,β-ynones afforded 3-unsubstituted 2-acylindoles in good yields the presence of 20 mol % AgOTf under (microwave) MW heating. The use CuOTf as a catalyst resulted similar reaction outcome, generally with lower efficiency. This transformation represents first example 5-endo-dig cyclization 2-alkynylanilines bearing an acyl group linked to triple bond. By contrast previously reported gold-catalyzed β-(2-aminophenyl)-α,β-ynones, which formation dibenzo[1,5]diazocines through...
Solid magnetic liposomes (ML, nanocomposites comprising lipid bilayers that incorporate nanoparticles) may be used in wastewater remediation: the bilayer creates an environment where organic pollutants preferentially partition instead of water and manipulation ML with external magnet enables easy recovery from water. This study aimed to assess system's potential for remediation, focusing on ability remove common industrial wastewater. Specifically, alkylphenol ethoxylates (APEO) were as...