David Ferro‐Costas

Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool

Cuadrado-Benavent Beatriz, Juan José Nogueira, David Ferro‐Costas

This Zenodo repository provides the computational data associated with the conformational and thermodynamic analysis of the three flexible terpenic alcohols studied in the work entitled “Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool”. The associated research article …

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Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool

Cuadrado-Benavent Beatriz, Juan José Nogueira, David Ferro‐Costas

This Zenodo repository provides the computational data associated with the conformational and thermodynamic analysis of the three flexible terpenic alcohols studied in the work entitled “Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool”. The associated research article …

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Competing pathways in 2-butanol radical decomposition: A conformer-aware reaction network and high-level kinetics

Anxo Lema-Saavedra, Emilio Martı́nez-Núñez, Antonio Fernández‐Ramos, David Ferro‐Costas

The unimolecular decomposition of fuel-derived radicals plays a central role in combustion chemistry, but for flexible oxygenated fuels it is difficult to obtain complete and internally consistent kinetics because of the size of the reaction network and the importance of conformational effects. …

Portico: a program for the asymptotic classification of transition-state normal modes

David Ferro‐Costas

We present Portico (Projection Onto Roto-Translational Internal COordinates), a program for the automated classification of transition-state normal modes according to their asymptotic product character. In molecular dissociation and fragmentation, some modes that appear vibrational at the transition state evolve into rotations or …

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Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool

Beatriz Cuadrado-Benavent, Juan J. Nogueira, David Ferro‐Costas

Conformational flexibility remains a central challenge in the molecular modeling of odorants, because thermally accessible structures may differ from the potential-energy minima identified in conformational searches. Here, we combine automated conformational exploration, multistructural thermodynamics, and descriptor-based statistical analysis to characterize the conformational …

Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool

Cuadrado-Benavent Beatriz, Juan José Nogueira, David Ferro‐Costas

This Zenodo repository provides the TorsiFlex input and output files associated with the conformational exploration of the three flexible terpenic alcohols studied in the work entitled “Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool”. The associated research …

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Competing Pathways in 2-Butanol Radical Decomposition: A Conformer-Aware Reaction Network and High-Level Kinetics

Anxo Lema-Saavedra, Emilio Martı́nez-Núñez, Antonio Fernández‐Ramos, David Ferro‐Costas

This Zenodo repository provides the geometries of the stationary points associated with the conformational reaction channels (CRCs) considered in the work entitled "Competing Pathways in 2-Butanol Radical Decomposition: A Conformer-Aware Reaction Network and High-Level Kinetics", together with the corresponding input and output …

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Competing Pathways in 2-Butanol Radical Decomposition: A Conformer-Aware Reaction Network and High-Level Kinetics

Anxo Lema-Saavedra, Emilio Martı́nez-Núñez, Antonio Fernández‐Ramos, David Ferro‐Costas

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Semi-Automated Computational Investigation of the Oxidative Degradation Mechanisms of Bisphenol A in Fenton-Type Processes

Pablo A. Chacón-Morales, Antonio Fernández‐Ramos, Marı́a Teresa Moreira, Emilio Martı́nez-Núñez et autres

Bisphenol A (BPA) is a widespread industrial contaminant and known endocrine disruptor, whose effective removal from aquatic environments remains a significant environmental challenge. In this study, we present a semi-automated, first-principles computational approach to characterize and streamline the radical-mediated degradation mechanism of …

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Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation

David Ferro‐Costas, Pedro A. Sánchez‐Murcia, Antonio Fernández‐Ramos

Methylation of a cytidine deaminase inhibitor, 1-(β- d -ribofuranosyl)-2-pyrimidone (i.e., zebularine (zeb)), which produces 1-(β- d -ribofuranosyl)-5-methyl-2-pyrimidinone (d5), has been investigated using density functional theory models. The optimized structures of zeb and d5 and the valence orbitals primarily responsible for the methylation …

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Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

Thanh-Hiep Thi Le, David Ferro‐Costas, Antonio Fernández‐Ramos, Manuel Á. Ortuño

Zr-based metal-organic frameworks (MOFs) are excellent heterogeneous porous catalysts due to their thermal stability. Their tunability via node and linker modifications makes them amenable for theoretical studies on catalyst design. However, detailed benchmarks on MOF-based reaction mechanisms combined with kinetics analysis are …

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New computational tools for chemical kinetics: the Cathedral Package

David Ferro‐Costas, Antonio Fernández‐Ramos

Abstract The advent of recent technological developments in software engineering has enabled the exploration of reaction mechanisms inside intricate reaction networks, thereby propelling the beginning of a new era in ab initio kinetics. While it is feasible to consider a substantial number …

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