Gerard Pareras Niell

@uab.cat

PostDoc researcher, Department of Chemistry
Universitat Autònoma Barcelona

Gerard Pareras Niell


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https://researchid.co/gpareras
26

Scopus Publications

578

Scholar Citations

13

Scholar h-index

17

Scholar i10-index

Scopus Publications

  • Confined Chemistry in Space: Zeolite-Supported Fe13 Nanoclusters Modulate CS Reactivity
    Gerard Pareras, Albert Rimola
    Small Structures, 2026
    Zeolites are plausible nanoreactors in astrochemical environments, where their internal porosity and ability to host transition metals modulate surface reactivity under near‐vacuum conditions. We investigate the confined chemistry of carbon monosulfide (CS) and hydrogen (H 2 ) on an Fe 13 nanocluster embedded in chabazite (Fe 13 @CHA) using density functional theory and microkinetic modeling. Motivated by the long‐standing “missing sulfur” problem and the relevance of thioformaldehyde (H 2 CS), we use CS + H 2 as a test reaction. On Fe 13 @CHA, H 2 dissociates and CS adsorption strongly polarizes the CS bond; confinement tilts the competition between pathways so that CS bond scission dominates over H 2 addition toward H 2 CS. The resulting C and S adatoms are trapped and funnel reactivity toward H 2 S and CH 4 via sequential hydrogenation. Calculations on an open Fe 13 @SiO 2 surface show that, in the absence of confinement, CS hydrogenation to HCS is preferred, confirming that the shift in chemoselectivity is a genuine confinement effect. Insertion of a second CS molecule (without H 2 ) enables the formation of CS 2 , C 2 S, and C 2 species, with barriers that favor C–C over S–S coupling. Kinetic analysis indicates that these processes become efficient at mid‐to‐high temperatures, identifying inner protoplanetary regions as promising environments where zeolitic grains sequester sulfur and reshape CS‐based chemistry.
  • Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN
    Niccolò Bancone, Stefano Pantaleone, Gerard Pareras, Piero Ugliengo, Albert Rimola, Marta Corno
    ACS Earth and Space Chemistry, 2025
    High Resolution Image Download MS PowerPoint Slide Hydrogen cyanide, HCN, is a fundamental building block in astro- and cosmochemical environments, known for its ability to form prebiotically relevant molecules such as nucleobases. Although its polymerization is inhibited under the cold, dilute conditions of the interstellar medium, the higher temperatures of more evolved rocky bodies, combined with the presence of mineral surfaces, can catalyze the reaction. In this study, we use atomistic simulations grounded on the density functional theory (DFT) to elucidate the complete tetramerization pathway of HCN to diaminomaleonitrile (DAMN) and diaminofumaronitrile (DAFN), catalyzed by the crystalline Mg 2 SiO 4 forsterite (120) surface. Results demonstrate that the intrinsic acid–base properties of the surface facilitate chemical bond formation/cleavage needed for HCN oligomerization, lowering activation barriers by ∼120–220 kJ mol –1 with respect to the gas-phase. Kinetic analyses reveal that the reactions are feasible at temperatures above 300 K, particularly under conditions present in warm, rocky bodies such as asteroids, meteorites, and planetary surfaces. The presence of water further accelerates key steps by assisting proton transfer processes. These findings support a model in which Mg-rich silicate minerals (abundant in the early Solar System) may have directly catalyzed the formation of complex organic molecules, which, in turn, are precursors of more complex biomolecules, thereby contributing to the essential chemical inventory for the emergence of life on early Earth and other primitive planets with propitious conditions.
  • Energy partitioning in H2 formation on interstellar carbonaceous grains. Insights from ab initio molecular dynamics simulations
    Léana Jubert, Berta Martínez-Bachs, Gerard Pareras, Albert Rimola
    Physical Chemistry Chemical Physics, 2025
    AIMD simulations show that interstellar H₂ formed on graphene-based carbonaceous material is promptly ejected into the gas phase in vibrationally excited states due to the material’s low capacity to absorb the excess reaction energy.
  • Comprehensive Atomistic Simulations of Fischer-Tropsch in Outer Space: Astrocatalysis by Fe13-Supported Nanoclusters on SiO2
    Gerard Pareras, Victoria Cabedo, Martin McCoustra, Albert Rimola
    Journal of Physical Chemistry C, 2025
    Catalytic processes are fundamental not only to terrestrial chemistry (e.g., in the synthesis of fuels, chemicals, and pharmaceuticals) but also to extraterrestrial chemistry, contributing to chemical reactions occurring in various astrophysical environments. In space, gas-phase reactions are limited due to sparse energy sources and the absence of a medium for energy dissipation, making heterogeneous catalysis on cosmic dust grains essential for driving chemical transformations. Iron nanoclusters (FeNCs) embedded on these grains present intriguing catalytic properties, especially for Fischer–Tropsch-type (FTT) reactions that synthesize interstellar organic compounds. This study investigates the formation of short-chain alcohols (CH3OH and CH3CH2OH) and hydrocarbons (CH4, CH2CH2 and CH3CH3) through a FTT mechanism using as astrocatalyst a realistic model of an Fe13 nanocluster supported on a silica (SiO2) surface (Fe13@SiO2) by characterizing the potential energy surfaces (PESs) and performing kinetics calculations. Comprehensive PESs grounded on density functional theory (DFT) reveal that direct CO dissociation on Fe13@SiO2 (required to form CH3CH2OH and CH4) is energetically unfavorable, but subsequent H2 addition facilitates CO bond cleavage, thus competing with the formation of CH3OH. Moreover, kinetic analysis indicates that C–O dissociation is more favorable than CH3OH synthesis, enabling chain-growing-based processes. Kinetics also predicts that the temperatures at which the FTT reactions can operate (i.e., above 100 K) are those available in protostellar regions and in evolved stages during a Solar-type planetary system formation (e.g., protoplanetary disks and primitive planetary environments).These findings offer a new proof on the feasibility of Astrocatalysis (namely, true chemical catalysis in astrophysical environments), in this case exerted by FeNCs, which partly alleviate stringent conditions required for FT on Earth, this way proposing a potential FTT-supported catalysis under milder conditions in astrochemical contexts.
  • Single-atom iron on silicon carbide surfaces as catalyst of Fischer-Tropsch-type reactions in astrophysical environments
    Gerard Pareras, Albert Rimola
    Frontiers in Astronomy and Space Sciences, 2025
    Silicon carbide (SiC) is a major component of interstellar dust in carbon-rich environments, but its catalytic potential in space has remained largely unexplored. In this work, we investigate how single iron atoms supported on SiC (Fe0@SiC) can drive Fischer Tropsch-type (FTT) reactions, transforming the two most abundant gas-phase species in the interstellar medium (H2 and CO) into more complex organic compounds, i.e., formaldehyde (H2CO) and methanol (CH3OH). Using density functional theory (DFT), we model the catalytic cycle on the most stable β-SiC (110) surface, revealing that H2CO forms efficiently with relatively low activation barriers (up to 18.3 kcal mol−1), while, in contrast, CH3OH formation faces a significant energy barrier (32.6 kcal mol−1) in space. Atomistic mechanistic study highlights the role of Fe0@SiC in stabilizing reaction intermediates through Fe-H-Si bridging interactions, which facilitate H2 activation and CO hydrogenation. Kinetic analysis suggests that H2CO and CH3OH formation is viable in regions with temperatures above 200 and 350 K, respectively, aligning with observations of formaldehyde and methanol in protoplanetary disks and comets. The findings also suggest that FTT processes could contribute to the formation of other organic molecules, such as acetaldehyde and short-chain hydrocarbons, in space. This work offers new insights into how cosmic dust grains might drive the formation of complex molecules during the planetary system formation.
  • Reactivity of chondritic meteorites under H2-rich atmospheres: formation of H2S
    V Cabedo, G Pareras, J Allitt, A Rimola, J Llorca, H H P Yiu, M R S McCoustra
    Monthly Notices of the Royal Astronomical Society, 2024
    Current models of chemical evolution during star and planetary formation rely on the presence of dust grains to act as a third body. However, they generally ignore the reactivity of the dust grains themselves. Dust grains present in the protoplanetary phase will evolve as the Solar system forms and, after protoplanets have appeared, they will be constantly delivered to their surfaces in the form of large aggregates or meteorites. Chondritic meteorites are mostly unaltered samples of the dust present in the first stages of the Solar system formation, which still arrive nowadays to the surface of Earth and allow us to study the properties of the materials forming the early Solar system. These materials contain, amongst others, transition metals that can potentially act as catalysts, as well as other phases that can potentially react in different astrophysical conditions, such as FeS. In this work, we present the reactivity of chondritic meteorites under H$_{2}$-rich atmospheres, particularly towards the reduction of FeS for the formation of H$_{2}$S and metallic Fe during the early phases of the planetary formation. We present the obtained results on the reaction rates and the percentage of FeS available to react in the materials. Additionally, we include a computational study of the reaction mechanism and the energetics. Finally, we discuss the implications of an early formation of H$_{2}$S in planetary surfaces.
  • Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66
    Gerard Pareras, Albert Rimola, Marco Taddei, Davide Tiana
    Physical Chemistry Chemical Physics, 2024
    We used computational chemistry to design new catalysts based on missing-clusters defective UiO-66 functionalised with aliphatic amine groups to adsorb CO2 transforming into carbamic acid.
  • Formation of Methanol via Fischer-Tropsch Catalysis by Cosmic Iron Sulphide
    Berta Martinez‐Bachs, Alexia Anguera‐Gonzalez, Gerard Pareras, Albert Rimola
    Chemphyschem, 2024
    Chemical reactions in the gas phase of the interstellar medium face significant challenges due to its extreme conditions (i. e., low gas densities and temperatures), necessitating the presence of dust grains to facilitate the synthesis of molecules inaccessible in the gas phase. While interstellar grains are known to enhance encounter rates and dissipate energy from exothermic reactions, their potential as chemical catalysts remain less explored. Here, we present mechanistic insights into the Fischer‐Tropsch‐type methanol (FTT‐CH3OH) synthesis by reactivity of CO with H2 and using cosmic FeS surfaces as heterogeneous catalysts. Periodic quantum chemical calculations were employed to characterize the potential energy surface of the reactions on the (011) and (001) FeS surfaces, considering different Fe coordination environments and S vacancies. Kinetic calculations were also conducted to assess catalytic capacity and allocate reaction processes within the astrochemical framework. Our findings demonstrate the feasibility of FeS‐based astrocatalysis in the FTT‐CH3OH synthesis. The reactions and their energetics were elucidated from a mechanistic standpoint. Kinetic analysis demonstrates the temperature dependency of the simulated processes, underscoring the compulsory need of energy sources considering the astrophysical scenario. Our results provide insights into the presence of CH3OH in diverse regions where current models struggle to explain its observational quantity.
  • Single-atom catalysis in space: II. Ketenea-acetaldehydea-ethanol and methane synthesis via Fischer-Tropsch chain growth
    G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
    Astronomy and Astrophysics, 2024
    Context. The presence of grains is key to the synthesis of molecules in the interstellar medium that cannot form in the gas phase due to its low density and temperature conditions. In these reactions, the role of the grains is to enhance the encounter rate of the reactive species on their surfaces and to dissipate the energy excess of largely exothermic reactions, but less is known about their role as chemical catalysts; namely, bodies that provide low activation energy pathways with enhanced reaction rates. Different refractory materials with catalytic properties, such as those containing space-abundant d-block transition metals like iron (Fe), are present in astrophysical environments. Aims. Here, we report for first time mechanistic insights into the Fischer-Tropsch-type (FTT) synthesis of ethanol (CH3CH2OH), through ketene (CH2CO) and acetaldehyde (CH3CHO) intermediates, and methane (CH4) via a chain growing mechanism using a single-Fe atom supported on silica (SiO2) surfaces as a heterogeneous astrocatalyst. Methods. Quantum chemical simulations based on extended periodic surfaces were carried out to characterize the potential energy surfaces of the FTT chain growing mechanism. Calculations of the binding energies of reaction intermediates and products and Rice–Ramsperger–Kassel–Marcus kinetic calculations were performed to evaluate catalytic efficiencies and determine the feasibility of the reactions in different astrophysical environments. Results. Mechanistic studies demonstrate that the FTT chain growing mechanism enters into direct competition with FTT methanol formation, since formation of the CH2 chain growth initiator is feasible. The coupling of the CH2 with CO (forming ketene) and subsequent H2 additions yield acetaldehyde and finally ethanol, while direct H2 addition to CH2 produces methane. Thermodynamically, both processes are largely exergonic, but they present energy barriers that require external energy inputs to be overcome. Kinetic calculations demonstrate the strong temperature dependency of the FTT processes as tunneling does not dominate. Conclusions. The results could explain the presence of CH3CH2OH and CH4 in diverse astrophysical regions where current models fail to reproduce their observational quantities. The evidence that the chain growing mechanism is operating opens a new reactivity paradigm toward the formation of complex organic molecules, which is constrained by the temperature-dependent behaviour of the FTT reactions and by making their energy features a crucial aspect.
  • Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels
    Mostafa Ahmadi, Gerard Pareras, Md Bin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert
    Chemistry of Materials, 2024
    Mussel-inspired polymeric materials have found a broad range of applications not only in adhesives, coatings, and tough hydrogels but thanks to self-healing and stimuli responsiveness in drug delivery, tissue engineering, and soft robotics. These unique properties stem from the reversible dissociation of transient bonds made by protic ligands, specifically catechol, and their fascinating sensitivity to a wide range of stimuli like pH. Nevertheless, their predictability is undermined not only by the chemical side reactions and possible physical phase separation but also by the complex dynamics of the polymer backbone and its interplay with the dynamics of transient bonds. To address this gap, herein, we synthesize side-chain supramolecular polymers by incorporating nitrocatechol (nCAT) groups along poly(dimethyl acrylate) chains. We form hydrogels upon the addition of Fe2+/3+ metal ions and raising the pH value, thereby changing the coordination geometry at varying hydroxyl and metal ion concentrations. Most of the hydrogels follow a single relaxation process, whose plateau modulus and lifetime can be explained by the sticky Rouse relaxation mechanism. Surprisingly, a low-frequency relaxation mode appears upon the progressive formation of mono complexes either at high metal ion concentration or low pH values, which according to SAXS results is associated with mineralization of metal ions. Density functional theory simulations demonstrate a higher affinity of Fe3+ to tris complexes, in contrast to the bis selectivity of Fe2+, which explains the highest plateau modulus that could be obtained with the former. Our results suggest possible control over the mineralization and dual dynamicity of mussel-inspired hydrogels, which is useful in the development of novel self-healing tough materials.
  • Guanidine functionalized porous SiO2 as heterogeneous catalysts for microwave depolymerization of PET and PLA
    Éadaoin Casey, Rachel Breen, Gerard Pareras, Albert Rimola, Justin D. Holmes, Gillian Collins
    Rsc Sustainability, 2024
  • Single-atom catalysis in space: Computational exploration of Fischer- Tropsch reactions in astrophysical environments
    G. Pareras, V. Cabedo, M. McCoustra, A. Rimola
    Astronomy and Astrophysics, 2023
  • Ligand-Aided Glycolysis of PET Using Functionalized Silica-Supported Fe2O3 Nanoparticles
    Éadaoin Casey, Rachel Breen, Jennifer S. Gómez, Arno P. M. Kentgens, Gerard Pareras, Albert Rimola, Justin. D. Holmes, Gillian Collins
    ACS Sustainable Chemistry and Engineering, 2023
  • Self-organization of metallo-supramolecular polymer networks by free formation of pyridine-phenanthroline heteroleptic complexes
    Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert
    Soft Matter, 2023
  • Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes
    Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert
    Chemistry of Materials, 2023
  • Chain Walking in the AlCl3 Catalyzed Cationic Polymerization of α-Olefins
    Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh‐Haghighi, Naeimeh Bahri‐Laleh, Albert Poater
    Chempluschem, 2023
  • PH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand
    Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone, Albert Poater
    Chemistry of Materials, 2022
  • Successive Diels-Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60: A Computational Study
    Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
    Journal of Organic Chemistry, 2022
  • Combined experimental and computational study on the role of ionic liquid containing ligand in the catalytic performance of halloysite-based hydrogenation catalyst
    Samahe Sadjadi, Fatemeh Koohestani, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
    Journal of Molecular Liquids, 2021
  • Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
    Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
    Molecular Catalysis, 2021
  • Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
    Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater
    Journal of Industrial and Engineering Chemistry, 2021
  • Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
    Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
    Journal of Colloid and Interface Science, 2021
  • Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation
    Gerald Bauer, Daniele Ongari, Davide Tiana, Patrick Gäumann, Thomas Rohrbach, Gerard Pareras, Mohamed Tarik, Berend Smit, Marco Ranocchiari
    Nature Communications, 2020
  • MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition
    Gerard Pareras, Davide Tiana, Albert Poater
    Catalysts, 2020
  • Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups - The Importance of Topology
    Gerard Pareras, Dariusz W. Szczepanik, Miquel Duran, Miquel Solà, Sílvia Simon
    Journal of Organic Chemistry, 2019
  • Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1
    Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon
    Journal of Physical Chemistry A, 2018

RECENT SCHOLAR PUBLICATIONS

  • Single atom iron promotes CS hydrogenation on interstellar grain analogues
    G Pareras
    2026
  • Confined Chemistry in Space: Zeolite‐Supported Fe 13 Nanoclusters Modulate CS Reactivity
    G Pareras, A Rimola
    Small Structures 7 (3), e202500909 , 2026
    2026
  • Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN
    N Bancone, S Pantaleone, G Pareras, P Ugliengo, A Rimola, M Corno
    ACS Earth and Space Chemistry 9 (11), 2567-2578 , 2025
    2025
  • Single-atom iron on silicon carbide surfaces as catalyst of Fischer-Tropsch-type reactions in astrophysical environments
    G Pareras, A Rimola
    Frontiers in Astronomy and Space Sciences 12, 1605553 , 2025
    2025
    Citations: 1
  • Comprehensive Atomistic Simulations of Fischer–Tropsch in Outer Space: Astrocatalysis by Fe 13 –Supported Nanoclusters on SiO 2
    G Pareras, V Cabedo, M McCoustra, A Rimola
    The Journal of Physical Chemistry C 129 (22), 10069-10082 , 2025
    2025
    Citations: 2
  • Reactivity of meteoritic material in different astrophysical environments
    V Cabedo Soto, J Allitt, G Pareras, A Rimola, H Yiu, M McCoustra
    EGU General Assembly Conference Abstracts, EGU25-10316 , 2025
    2025
  • Energy partitioning in H 2 formation on interstellar carbonaceous grains. Insights from ab initio molecular dynamics simulations
    L Jubert, B Martínez-Bachs, G Pareras, A Rimola
    Physical Chemistry Chemical Physics 27 (29), 15385-15397 , 2025
    2025
    Citations: 1
  • Reactivity of chondritic meteorites under H 2 -rich atmospheres: formation of H 2 S
    V Cabedo, G Pareras, J Allitt, A Rimola, J Llorca, HHP Yiu, ...
    Monthly Notices of the Royal Astronomical Society 535 (3), 2714-2723 , 2024
    2024
    Citations: 5
  • Cover Feature: Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide (ChemPhysChem 17/2024)
    B Martinez‐Bachs, A Anguera‐Gonzalez, G Pareras, A Rimola
    ChemPhysChem 25 (17) , 2024
    2024
  • Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide
    B Martinez‐Bachs, A Anguera‐Gonzalez, G Pareras, A Rimola
    ChemPhysChem 25 (17), e202400272 , 2024
    2024
    Citations: 8
  • Surface chemical properties of interstellar grains. Insights to the Fe single-atom and nano-cluster catalysis in space from quantum chemical simulations
    G Pareras, A Rimola
    45th COSPAR Scientific Assembly. Held 13-21 July 45, 2288 , 2024
    2024
  • Reactivity of transition metals in astrophysical environments
    V Cabedo Soto, J Allitt, M McCoustra, H Yiu, G Pareras, A Rimola
    EAS2024, European Astronomical Society Annual Meeting, 693 , 2024
    2024
  • Single-atom catalysis in space-II. Ketene–acetaldehyde–ethanol and methane synthesis via Fischer-Tropsch chain growth
    G Pareras, V Cabedo, M McCoustra, A Rimola
    Astronomy & Astrophysics 687, A230 , 2024
    2024
    Citations: 11
  • Coordination geometry and mineralization in self-healing mussel-inspired hydrogels
    M Ahmadi, G Pareras, MB Yeamin, K Amann-Winkel, A Rimola, A Poater, ...
    Chemistry of Materials 36 (7), 3345-3358 , 2024
    2024
    Citations: 11
  • Heterogeneous Catalysis of Carbon Species Formation in Space
    J Allitt, V Cabedo, G Pareras, A Rimola, MRS McCoustra
    1st Meeting of the NanoSpace Working Group 2 , 2024
    2024
  • Guanidine functionalized porous SiO 2 as heterogeneous catalysts for microwave depolymerization of PET and PLA
    É Casey, R Breen, G Pareras, A Rimola, JD Holmes, G Collins
    RSC Sustainability 2 (4), 1040-1051 , 2024
    2024
    Citations: 10
  • Computationally aided design of defect-appended aliphatic amines for CO 2 activation within UiO-66
    G Pareras, A Rimola, M Taddei, D Tiana
    Physical Chemistry Chemical Physics 26 (42), 26958-26965 , 2024
    2024
    Citations: 2
  • Astroquímica computacional y fenómenos de superficies de los granos de polvo interestelar
    A Rimola, J Enrique-Romero, S Ferrero, H Kakkar, B Martínez-Bachs, ...
    Anales de Química de la RSEQ 119 (4), 303-303 , 2023
    2023
  • Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments
    G Pareras, V Cabedo, M McCoustra, A Rimola
    Astronomy & Astrophysics 680, A57 , 2023
    2023
    Citations: 17
  • Ligand-aided glycolysis of PET using functionalized silica-supported Fe2O3 nanoparticles
    A Rimola, JD Holmes, G Collins, É Casey, R Breen, JS Gómez, ...
    ACS Publications , 2023
    2023
    Citations: 1

MOST CITED SCHOLAR PUBLICATIONS

  • Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation
    G Bauer, D Ongari, D Tiana, P Gäumann, T Rohrbach, G Pareras, M Tarik, ...
    Nature communications 11 (1), 1059 , 2020
    2020
    Citations: 86
  • Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
    M Tabrizi, S Sadjadi, G Pareras, M Nekoomanesh-Haghighi, ...
    Journal of colloid and interface science 581, 939-953 , 2021
    2021
    Citations: 83
  • Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
    S Karimi, N Bahri-Laleh, G Pareras, S Sadjadi, ...
    Journal of Industrial and Engineering Chemistry 97, 441-451 , 2021
    2021
    Citations: 65
  • pH-responsive gelation in metallo-supramolecular polymers based on the protic pyridinedicarboxamide ligand
    M Ahmadi, F Panahi, N Bahri-Laleh, M Sabzi, G Pareras, BN Falcone, ...
    Chemistry of Materials 34 (13), 6155-6169 , 2022
    2022
    Citations: 53
  • Combined experimental and computational study on the role of ionic liquid containing ligand in the catalytic performance of halloysite-based hydrogenation catalyst
    S Sadjadi, F Koohestani, G Pareras, M Nekoomanesh-Haghighi, ...
    Journal of Molecular Liquids 331, 115740 , 2021
    2021
    Citations: 45
  • Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o -Hydroxybenzaldehyde by Substitution in the Aromatic Ring 1
    G Pareras, M Palusiak, M Duran, M Solà, S Simon
    The Journal of Physical Chemistry A 122 (8), 2279-2287 , 2018
    2018
    Citations: 44
  • Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
    S Gharajedaghi, Z Mohamadnia, E Ahmadi, M Marefat, G Pareras, ...
    Molecular Catalysis 509, 111636 , 2021
    2021
    Citations: 25
  • Ligand-Aided Glycolysis of PET Using Functionalized Silica-Supported Fe 2 O 3 Nanoparticles
    É Casey, R Breen, JS Gómez, APM Kentgens, G Pareras, A Rimola, ...
    ACS sustainable chemistry & engineering 11 (43), 15544-15555 , 2023
    2023
    Citations: 23
  • Connectivity defects in metallo-supramolecular polymer networks at different self-sorting regimes
    M Ahmadi, L Löser, G Pareras, A Poater, K Saalwächter, S Seiffert
    Chemistry of Materials 35 (10), 4026-4037 , 2023
    2023
    Citations: 19
  • Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments
    G Pareras, V Cabedo, M McCoustra, A Rimola
    Astronomy & Astrophysics 680, A57 , 2023
    2023
    Citations: 17
  • Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o -Hydroxyaldehyde Groups—The Importance of Topology
    G Pareras, DW Szczepanik, M Duran, M Solà, S Simon
    The Journal of Organic Chemistry 84 (23), 15538-15548 , 2019
    2019
    Citations: 17
  • MOF encapsulation of Ru olefin metathesis catalysts to block catalyst decomposition
    G Pareras, D Tiana, A Poater
    Catalysts 10 (6), 687 , 2020
    2020
    Citations: 16
  • Chain Walking in the AlCl 3 Catalyzed Cationic Polymerization of α‐Olefins
    A Rahbar, B Falcone, G Pareras, M Nekoomanesh‐Haghighi, ...
    ChemPlusChem 88 (1), e202200432 , 2023
    2023
    Citations: 13
  • Single-atom catalysis in space-II. Ketene–acetaldehyde–ethanol and methane synthesis via Fischer-Tropsch chain growth
    G Pareras, V Cabedo, M McCoustra, A Rimola
    Astronomy & Astrophysics 687, A230 , 2024
    2024
    Citations: 11
  • Coordination geometry and mineralization in self-healing mussel-inspired hydrogels
    M Ahmadi, G Pareras, MB Yeamin, K Amann-Winkel, A Rimola, A Poater, ...
    Chemistry of Materials 36 (7), 3345-3358 , 2024
    2024
    Citations: 11
  • Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C 60 : A Computational Study
    G Pareras, S Simon, A Poater, M Solà
    The Journal of Organic Chemistry 87 (8), 5149-5157 , 2022
    2022
    Citations: 11
  • Guanidine functionalized porous SiO 2 as heterogeneous catalysts for microwave depolymerization of PET and PLA
    É Casey, R Breen, G Pareras, A Rimola, JD Holmes, G Collins
    RSC Sustainability 2 (4), 1040-1051 , 2024
    2024
    Citations: 10
  • Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes
    M Ahmadi, C Sprenger, G Pareras, A Poater, S Seiffert
    Soft Matter 19 (42), 8112-8123 , 2023
    2023
    Citations: 9
  • Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide
    B Martinez‐Bachs, A Anguera‐Gonzalez, G Pareras, A Rimola
    ChemPhysChem 25 (17), e202400272 , 2024
    2024
    Citations: 8
  • Reactivity of chondritic meteorites under H 2 -rich atmospheres: formation of H 2 S
    V Cabedo, G Pareras, J Allitt, A Rimola, J Llorca, HHP Yiu, ...
    Monthly Notices of the Royal Astronomical Society 535 (3), 2714-2723 , 2024
    2024
    Citations: 5