<?xml version="1.0" encoding="utf-8" standalone="yes"?><rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom"><channel><title>Miguel Gallegos | QTCOVI – Theoretical and Computational Chemistry</title><link>https://qtcovi.github.io/author/miguel-gallegos/</link><atom:link href="https://qtcovi.github.io/author/miguel-gallegos/index.xml" rel="self" type="application/rss+xml"/><description>Miguel Gallegos</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>Miguel Gallegos</title><link>https://qtcovi.github.io/author/miguel-gallegos/</link></image><item><title>Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine</title><link>https://qtcovi.github.io/publication/2025-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2025-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/</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>An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors</title><link>https://qtcovi.github.io/publication/2024-an-unsupervised-machine-learning-approach-for-the-automatic-construction-of-loca/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-an-unsupervised-machine-learning-approach-for-the-automatic-construction-of-loca/</guid><description/></item><item><title>Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?</title><link>https://qtcovi.github.io/publication/2024-does-aromaticity-play-a-role-in-electronic-and-structural-properties-of-ybn-n-2-/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-does-aromaticity-play-a-role-in-electronic-and-structural-properties-of-ybn-n-2-/</guid><description/></item><item><title>Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine</title><link>https://qtcovi.github.io/publication/2024-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-effect-of-explicit-hydration-on-the-cisplatin-reaction-mechanism-with-adenine-an/</guid><description/></item><item><title>Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors</title><link>https://qtcovi.github.io/publication/2024-explainable-chemical-artificial-intelligence-from-accurate-machine-learning-of-r/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-explainable-chemical-artificial-intelligence-from-accurate-machine-learning-of-r/</guid><description/></item><item><title>Radical revelations: the pnictogen effect in linear acetylenes</title><link>https://qtcovi.github.io/publication/2024-radical-revelations-the-pnictogen-effect-in-linear-acetylenes/</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2024-radical-revelations-the-pnictogen-effect-in-linear-acetylenes/</guid><description/></item><item><title>Calculation of the ELF in the excited state with single-determinant methods</title><link>https://qtcovi.github.io/publication/2023-calculation-of-the-elf-in-the-excited-state-with-single-determinant-methods/</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2023-calculation-of-the-elf-in-the-excited-state-with-single-determinant-methods/</guid><description/></item><item><title>Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges</title><link>https://qtcovi.github.io/publication/2023-developing-a-user-friendly-code-for-the-fast-estimation-of-well-behaved-real-spa/</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2023-developing-a-user-friendly-code-for-the-fast-estimation-of-well-behaved-real-spa/</guid><description/></item><item><title>Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities</title><link>https://qtcovi.github.io/publication/2023-wave-function-analyses-of-scandium-doped-aluminium-clusters-alnsc-n-1-24-and-the/</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2023-wave-function-analyses-of-scandium-doped-aluminium-clusters-alnsc-n-1-24-and-the/</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><item><title>A real space picture of the role of steric effects in SN2 reactions</title><link>https://qtcovi.github.io/publication/2022-a-real-space-picture-of-the-role-of-steric-effects-in-sn2-reactions/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-a-real-space-picture-of-the-role-of-steric-effects-in-sn2-reactions/</guid><description/></item><item><title>Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?</title><link>https://qtcovi.github.io/publication/2022-does-steric-hindrance-actually-govern-the-competition-between-bimolecular-substi/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-does-steric-hindrance-actually-govern-the-competition-between-bimolecular-substi/</guid><description/></item><item><title>NNAIMQ: A neural network model for predicting QTAIM charges</title><link>https://qtcovi.github.io/publication/2022-nnaimq-a-neural-network-model-for-predicting-qtaim-charges/</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2022-nnaimq-a-neural-network-model-for-predicting-qtaim-charges/</guid><description/></item><item><title>Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach</title><link>https://qtcovi.github.io/publication/2021-challenging-the-electrostatic-hole-picture-of-halogen-bonding-using-minimal-mode/</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2021-challenging-the-electrostatic-hole-picture-of-halogen-bonding-using-minimal-mode/</guid><description/></item><item><title>Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**</title><link>https://qtcovi.github.io/publication/2021-energetic-descriptors-of-steric-hindrance-in-real-space-an-improved-iqa-picture/</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2021-energetic-descriptors-of-steric-hindrance-in-real-space-an-improved-iqa-picture/</guid><description/></item><item><title>Energetics of Electron Pairs in Electrophilic Aromatic Substitutions</title><link>https://qtcovi.github.io/publication/2021-energetics-of-electron-pairs-in-electrophilic-aromatic-substitutions/</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2021-energetics-of-electron-pairs-in-electrophilic-aromatic-substitutions/</guid><description/></item><item><title>On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds</title><link>https://qtcovi.github.io/publication/2021-on-the-relationship-between-hydrogen-bond-strength-and-the-formation-energy-in-r/</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2021-on-the-relationship-between-hydrogen-bond-strength-and-the-formation-energy-in-r/</guid><description/></item><item><title>Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft</title><link>https://qtcovi.github.io/publication/2019-mimicking-enzymes-asymmetric-induction-inside-a-carbamate-based-steroidal-cleft/</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2019-mimicking-enzymes-asymmetric-induction-inside-a-carbamate-based-steroidal-cleft/</guid><description/></item><item><title>On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids</title><link>https://qtcovi.github.io/publication/2019-on-the-impact-of-a-phosphoryl-group-in-the-recognition-capabilities-of-2-aminopy/</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://qtcovi.github.io/publication/2019-on-the-impact-of-a-phosphoryl-group-in-the-recognition-capabilities-of-2-aminopy/</guid><description/></item></channel></rss>