<?xml version="1.0" encoding="utf-8" standalone="yes"?><rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom"><channel><title>Daniel Barrena-Espés | QTCOVI – Theoretical and Computational Chemistry</title><link>https://qtcovi.github.io/author/daniel-barrena-espes/</link><atom:link href="https://qtcovi.github.io/author/daniel-barrena-espes/index.xml" rel="self" type="application/rss+xml"/><description>Daniel Barrena-Espés</description><generator>Hugo Blox Builder (https://hugoblox.com)</generator><language>en-us</language><lastBuildDate>Wed, 01 Jan 2025 00:00:00 +0000</lastBuildDate><image><url>https://qtcovi.github.io/media/icon_hu11734318148517933569.png</url><title>Daniel Barrena-Espés</title><link>https://qtcovi.github.io/author/daniel-barrena-espes/</link></image><item><title>A Survey of Contemporary Applications of Quantum Chemical Topology</title><link>https://qtcovi.github.io/publication/2025-a-survey-of-contemporary-applications-of-quantum-chemical-topology/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-a-survey-of-contemporary-applications-of-quantum-chemical-topology/</guid><description/></item><item><title>Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation</title><link>https://qtcovi.github.io/publication/2025-hemilability-modulation-via-phosphane-triazole-ligand-design-impact-on-catalytic/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-hemilability-modulation-via-phosphane-triazole-ligand-design-impact-on-catalytic/</guid><description/></item><item><title>Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors</title><link>https://qtcovi.github.io/publication/2025-metal-ligand-cooperation-in-n-h-activation-bridging-electron-pushing-formalism-a/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-metal-ligand-cooperation-in-n-h-activation-bridging-electron-pushing-formalism-a/</guid><description/></item><item><title>Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates</title><link>https://qtcovi.github.io/publication/2025-organocatalytic-cs2-insertion-into-epoxides-in-neat-conditions-a-straightforward/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-organocatalytic-cs2-insertion-into-epoxides-in-neat-conditions-a-straightforward/</guid><description/></item><item><title>Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group</title><link>https://qtcovi.github.io/publication/2025-pentafluoroorthotellurate-uncovered-theoretical-perspectives-on-an-extremely-ele/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-pentafluoroorthotellurate-uncovered-theoretical-perspectives-on-an-extremely-ele/</guid><description/></item><item><title>How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections</title><link>https://qtcovi.github.io/publication/2024-how-electrons-still-guard-the-space-electron-number-distribution-functions-based/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-how-electrons-still-guard-the-space-electron-number-distribution-functions-based/</guid><description/></item><item><title>Cobalt-catalysed nucleophilic fluorination in organic carbonates</title><link>https://qtcovi.github.io/publication/2023-cobalt-catalysed-nucleophilic-fluorination-in-organic-carbonates/</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2023-cobalt-catalysed-nucleophilic-fluorination-in-organic-carbonates/</guid><description/></item><item><title>Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene</title><link>https://qtcovi.github.io/publication/2023-exploring-the-potential-energy-surface-of-pt6-sub-nano-clusters-deposited-over-g/</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2023-exploring-the-potential-energy-surface-of-pt6-sub-nano-clusters-deposited-over-g/</guid><description/></item><item><title>A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives</title><link>https://qtcovi.github.io/publication/2022-a-qct-view-of-the-interplay-between-hydrogen-bonds-and-aromaticity-in-small-chon/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-a-qct-view-of-the-interplay-between-hydrogen-bonds-and-aromaticity-in-small-chon/</guid><description/></item></channel></rss>