Ivan Rivalta
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View article: Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations Open
Raman spectroscopy is a powerful technique for probing molecular vibrations, yet the computational prediction of Raman spectra remains challenging due to the high cost of quantum chemical methods and the complexity of structure-spectrum re…
View article: Advancing CO<sub>2</sub> Conversion with Cu‐LDHs: A Review of Computational and Experimental Studies
Advancing CO<sub>2</sub> Conversion with Cu‐LDHs: A Review of Computational and Experimental Studies Open
Layered Double Hydroxides (LDHs) are versatile materials with tuneable properties. They show promising electro‐ and photo‐catalytic activity in the activation and conversion of CO 2 . Their unique properties make LDHs pivotal materials in …
View article: Subtle Changes at the RBD/hACE2 Interface During SARS-CoV-2 Variant Evolution: A Molecular Dynamics Study
Subtle Changes at the RBD/hACE2 Interface During SARS-CoV-2 Variant Evolution: A Molecular Dynamics Study Open
The SARS-CoV-2 Omicron variants show different behavior compared to the previous variants, especially with respect to the Delta variant, which promotes a lower morbidity despite being much more contagious. In this perspective, we performed…
View article: Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations Open
Mol2Raman is a graph neural network that predicts Raman spectra from molecular SMILES. Trained on >31k DFT-calculated spectra, it localizes peaks within 15 cm −1 with 64% accuracy, outperforming current SOTA deep learning algorithms on Ram…
View article: Subtle changes at the RBD/hACE2 interface during SARS-CoV2 variant evolution: a molecular dynamics study
Subtle changes at the RBD/hACE2 interface during SARS-CoV2 variant evolution: a molecular dynamics study Open
The SARS-CoV-2 Omicron variants present a different behavior compared to the previous variants, all particularly in respect to the Delta variant, as it seems to promote a lower morbidity although being much more contagious. In this perspec…
View article: Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications Open
We present an accurate and efficient screening protocol for azobenzene derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties.
View article: Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction
Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction Open
The homologation of bioethanol to higher alcohols by means of the Guerbet reaction is a promising way to obtain biofuels. Herein, we present an efficient ruthenium-catalyzed process and a detailed investigation of the reaction mechanism us…
View article: Modeling solvent effects and convergence of <scp><sup>31</sup>P‐NMR</scp> shielding calculations with <scp>COBRAMM</scp>
Modeling solvent effects and convergence of <span><sup>31</sup>P‐NMR</span> shielding calculations with <span>COBRAMM</span> Open
Solvent effects on 31 P‐NMR parameters for triphenylphosphine oxide and triphenylphosphine in chloroform have been extensively investigated by testing different solvation models. The solvent is described implicitly, mixed implicitly/explic…
View article: Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers
Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers Open
Optimally tuned range-separated hybrid functionals are employed to study the excited states of rhodamine B and its H dimer. The impact of range-separation parameters on the description of dimeric charge-transfer states is extensively analy…
View article: Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size Open
We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent …
View article: Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size Open
We characterise the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space selfconsistent f…
View article: Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT
Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT Open
International audience
View article: Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes Open
A quantum-classical protocol that incorporates Jahn-Teller vibronic coupling effects and cluster analysis of molecular dynamics simulations is reported, providing a tool for simulations of absorption spectra and ultrafast nonadiabatic dyna…
View article: Connected Component Analysis of Dynamical Perturbation Contact Networks
Connected Component Analysis of Dynamical Perturbation Contact Networks Open
Describing protein dynamical networks through amino acid contacts is a powerful way to analyze complex biomolecular systems. However, due to the size of the systems, identifying the relevant features of protein-weighted graphs can be a dif…
View article: Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations
Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations Open
The aggregation in a solution of charged dyes such as Rhodamine B (RB) is significantly affected by the type of counterion, which can determine the self-assembled structure that in turn modulates the optical properties. RB aggregation can …
View article: Effect of Capping Ligands for the Synthesis of Gold Nanoparticles and on the Catalytic Performance for the Oxidation of 5-Hydroxymethyl-2-furfural
Effect of Capping Ligands for the Synthesis of Gold Nanoparticles and on the Catalytic Performance for the Oxidation of 5-Hydroxymethyl-2-furfural Open
Different series of Au on carbon catalysts were prepared via sol-immobilization to investigate the role of polymers (polyvinylpyrrolidone PVP, polyethylene glycol PEG and polyvinyl alcohol PVA), employed as gold nanoparticle (NP) stabilize…
View article: Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size Open
We characterise the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space selfconsistent f…
View article: The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry Open
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. Thes…
View article: Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information. Open
Supplementary information that contains several files with the Cartesian coordinates for each one of the conical intersections optimized for each nucleobase at every active space studied.
View article: Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information. Open
Supplementary information that contains several files with the Cartesian coordinates for each one of the conical intersections optimized for each nucleobase at every active space studied.
View article: Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information. Open
Supplementary information that contains several files with the Cartesian coordinates for each one of the conical intersections optimized for each nucleobase at every active space studied.
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter
The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter Open
Challenging the basis of our chemical intuition, recent experimental evidence reveals the presence of a new type of intrinsic fluorescence in biomolecules that exists even in the absence of aromatic or electronically conjugated chemical co…
View article: Influence of stabilisers on the catalytic activity of supported Au colloidal nanoparticles for the liquid phase oxidation of glucose to glucaric acid: understanding the catalyst performance from NMR relaxation and computational studies
Influence of stabilisers on the catalytic activity of supported Au colloidal nanoparticles for the liquid phase oxidation of glucose to glucaric acid: understanding the catalyst performance from NMR relaxation and computational studies Open
Impact of stabilisers on the catalytic performance of supported Au colloidal nanoparticles for the liquid phase oxidation of glucose to glucaric acid.