Our latest NEWS
Low-energy glycine formation and spectral masking in star-forming regions
A direct neutral reaction on forsterite surfaces, rather than the Strecker pathway, can spontaneously form glycine through a low-barrier exoergic process at temperatures above 150 K, but the product’s strong adsorption and distinct altered spectral features may explain its non-detection in interstellar observations.
Nudged elastic band method in the CRYSTAL code: Theory and Applications
The nudged elastic band method has been implemented in the CRYSTAL code using Gaussian-type orbitals and hybrid functionals, and validated on molecular and periodic zeolite systems, enabling accurate transition state characterization for condensed-phase reactions.
Nondiffusive Formation of Acetaldehyde on Interstellar Ices: An Atomistic Perspective
A computationally modeled non-diffusive three-body reaction on water ice—involving CO hydrogenation near a CH₃ radical—can efficiently form acetaldehyde at temperatures as low as 10 K, offering a potential route to interstellar complex organic molecules in cold environments without requiring radical diffusion.
Confined Chemistry in Space: Zeolite-Supported Fe13 Nanoclusters Modulate CS Reactivity
Confining an Fe₁₃ nanocluster within a chabazite zeolite shifts the chemoselectivity of CS + H₂ from hydrogenation to C–S bond cleavage (forming H₂S and CH₄ instead of H₂CS), suggesting zeolites as nanoreactors that could help address the interstellar missing sulfur problem.
A Fully ab Initio Kinetic Monte Carlo Approach for Modeling Adsorption and Diffusion in Interstellar Icy Grain Mantles: The Case of H2S
A multiscale computational framework for H₂S diffusion on amorphous solid water reveals negligible thermal diffusion below 20 K and no universal scaling between binding energy and diffusion barriers, challenging current assumptions in astrochemical models.
Single-atom iron on silicon carbide surfaces as catalyst of Fischer-Tropsch-type reactions in astrophysical environments
Single iron atoms on a silicon carbide surface can catalyze Fischer–Tropsch-type reactions to convert interstellar H₂ and CO into formaldehyde (viable above 200 K) and methanol (viable above 350 K), suggesting a route to complex organics in protoplanetary disks and comets.
Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN
Crystalline forsterite surface significantly catalyzes the tetramerization of hydrogen cyanide into prebiotic diaminomaleonitrile at temperatures above 300 K, particularly when assisted by water, suggesting Mg-rich silicates could drive key prebiotic chemistry on early rocky bodies.
Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation
Reliable binding energies for 19 interstellar complex organic molecules on realistic water ice surfaces, calculated via a quantum chemical approach, are crucial for accurately modeling their snow lines and solid-to-gas transitions in cosmic regions like hot cores and protoplanetary disks.
Project
The Universe is molecularly rich, comprising from the simplest molecule, to complex organic molecules and biomolecules. The physical phases involved in a Solar-type planetary system formation go hand-in-hand with an increase in molecular complexity, which is ultimately connected with the origin of life. Interstellar (IS) grains play a key role in this chemical evolution as they provide surfaces where key chemical reactions occur.
The IS grain chemistry is not fully understood yet. Spectroscopic astronomical observations combined with astrochemical modelling and laboratory experiments have dedicated great efforts to this end but they are still severally limited at reproducing, characterizing and, ultimately, understanding truly existing IS surface reactions.
The QUANTUMGRAIN project aims to overcome such limitations by adopting a fourth approach: new state-of-the-art quantum chemistry simulations. These simulations will provide unique, unprecedented information at a molecular level of the physico-chemical processes occurring in IS surface reactions, with the final objective to fully unveil the actual chemistry on IS grains.
To achieve this objective QUANTUMGRAIN is based on three pillars:
1. Construction of realistic atombased structural models for IS grains to characterize their structural, energetic and spectroscopic features
2. Molecular simulation of crucial “on-grain” reactions (formation of simple molecules, complex organic molecules and biomolecules) to disentangle the most favourable mechanisms
3. Assessment of the actual role of IS grains in each reaction (catalyst? concentrator? third body?) to know why their presence is fundamental.
Our ambition is to have a complete, accurate molecular description of the different elementary physicochemical steps involved in IS surface reactions, with the ultimate goal to definitely unveil in a comprehensive way the IS grain chemistry.
QUANTUMGRAIN will shed new light on dust grain chemistry overcoming the limitations of current methodologies.
Team
Dr. Eric Mates-Torres
Postdoctoral Researcher
I graduated in Nanoscience at UAB, where I worked under the supervision of Profs. Lledós and Maréchal to study artificial metalloenzymes for catalysis. I then moved to Ireland to pursue a PhD under the supervision of Prof. García-Melchor at Trinity College Dublin, focusing on the development of photo- and electrocatalysts for sustainable energy applications. I am applying this knowledge to untangle the presence of biomolecules on the surfaces of comets and meteorites.
Dr. Gerard Pareras-Niell
Postdoctoral Researcher
I received my Ph.D. in chemistry from the University College Cork in Ireland. During my time as a Ph.D. candidate my research was focused on the study of Metal-Organic Frameworks as catalysts by means of computational chemistry methods. I recently joined as a postdoctoral researcher the Quantumgrain team where I will focus my research on studying catalytic procedures over potential astrocatalyst systems.
Jessica Perrero
PhD Student
Mastered in Chemistry at the University of Turin and enrolled in December 2020 in the QuantumGrain project. Passionate about astrochemistry and in particular sulphur chemistry since day one of my master degree. The aim of my thesis is computing the adsorption and reactivity of sulphur containing species with interstellar ices and mineral models. I am in cotutelle with Prof. Piero Ugliengo from University of Turin.
Andreha Gelli
PhD Student
I graduated in Theoretical Chemistry and Computational Modelling (TCCM) at the University of Perugia. I spent five months at UAB working on my master thesis focused on reactivity involving water ice mantles covering interstellar dust. I joined the Quantumgrain group for my PhD in cotutelle with Prof. Silvia Casassa from University of Turin. The focus of my thesis is to develop computational methodologies for the study of chemical processes, particularly in the field of grain surface astrochemistry.
Dr. Albert Rimola
Principal Investigator
I received my Ph.D. in Theoretical and Computational Chemistry from UAB. I continued as postdoctoral researcher at the University of Torino focusing on the simulation of the interactions and reactivity of biomolecules with inorganic biomaterials. I returned to UAB where I am now a senior researcher. My current research line focuses on the computational simulation of the primordial chemical evolution.
Berta Martínez-Bachs
PhD Student
I studied a double bachelor degree in Physics and Chemistry at Universitat Autònoma de Barcelona (UAB). I mastered in Chemistry at the same university and the aim of my thesis was the calculation of binding energies of nitrogen containing species on interstellar ice models. My PhD is focussed in the study of chemical processes involving nitrogen bearing species on insterstellar ice models using computational chemistry methods.
Harjasnoor Kakkar
PhD Student
Hailing from Punjab, India, I received my Bachelor’s and Master’s degrees in chemistry from the Indian Institute of Science Education and Research Mohali. My master’s thesis was aimed at computational studies and matrix isolation FT-IR spectroscopy of succinimide radicals. Venturing into astrochemistry, the current focus of my PhD is to investigate the binding energies of complex organic molecules on interstellar ice models.
Niccolò Bancone
PhD Student
I graduated in Chemistry under the supervision of Prof. Marta Corno in Turin and during my master I spent two months at UAB in Quantumgrain group of Prof. Albert Rimola. Then I joined the same group for a PhD in cotutelle with Prof. Marta Corno. I’m focusing on the investigation of prebiotic processes taking place at the surfaces of interstellar ices by means of Density Functional Theory simulations.
Vittorio Bariosco
PhD Student
I completed my Master in Chemistry at the University of Turin, conducting my thesis within both the CRYSTAL group and an Erasmus project at Humboldt University in Berlin. Later, I joined the QuantumGrain group as a cotutelle student with Prof. Piero Ugliengo. My research interests revolve around exploring binding energy distribution, reactivity, and diffusion barriers for molecules extending beyond the second period.
Dr. Albert Rimola
Principal Investigator
I received my Ph.D. in Theoretical and Computational Chemistry from UAB. I continued as postdoctoral researcher at the University of Torino focusing on the simulation of the interactions and reactivity of biomolecules with inorganic biomaterials. I returned to UAB where I am now a senior researcher. My current research line focuses on the computational simulation of the primordial chemical evolution.
Berta Martínez-Bachs
PhD Student
I studied a double bachelor degree in Physics and Chemistry at Universitat Autònoma de Barcelona (UAB). I mastered in Chemistry at the same university and the aim of my thesis was the calculation of binding energies of nitrogen containing species on interstellar ice models. My PhD is focussed in the study of chemical processes involving nitrogen bearing species on insterstellar ice models using computational chemistry methods.
Jessica Perrero
PhD Student
Mastered in Chemistry at the University of Turin and enrolled in December 2020 in the QuantumGrain project. Passionate about astrochemistry and in particular sulphur chemistry since day one of master’s degree. The aim of my thesis is computing the adsorption and reactivity of sulphur containing species with interstellar ices and mineral models. I am in cotutelle with Prof. Piero Ugliengo from University of Turin.
Andreha Gelli
PhD Student
I graduated in Theoretical Chemistry and Computational Modelling (TCCM) at the University of Perugia. I spent five months at UAB working on my master thesis focused on reactivity involving water ice mantles covering interstellar dust. I joined the Quantumgrain group for my PhD in cotutelle with Prof. Silvia Casassa from University of Turin. The focus of my thesis is to develop computational methodologies for the study of chemical processes, particularly in the field of grain surface astrochemistry.
Dr. Eric Mates-Torres
Postdoctoral Researcher
I graduated in Nanoscience at UAB, where I worked under the supervision of Profs. Lledós and Maréchal to study artificial metalloenzymes for catalysis. I then moved to Ireland to pursue a PhD under the supervision of Prof. García-Melchor at Trinity College Dublin, focusing on the development of photo- and electrocatalysts for sustainable energy applications. I am applying this knowledge to untangle the presence of biomolecules on the surfaces of comets and meteorites.
Harjasnoor Kakkar
PhD Student
Hailing from Punjab, India, I received my Bachelor’s and Master’s degrees in chemistry from the Indian Institute of Science Education and Research Mohali. My master’s thesis was aimed at computational studies and matrix isolation FT-IR spectroscopy of succinimide radicals. Venturing into astrochemistry, the current focus of my PhD is to investigate the binding energies of complex organic molecules on interstellar ice models.
Dr. Gerard Pareras-Niell
Postdoctoral Researcher
I received my Ph.D. in chemistry from the University College Cork in Ireland. During my time as a Ph.D. candidate my research was focused on the study of Metal-Organic Frameworks as catalysts by means of computational chemistry methods. I recently joined as a postdoctoral researcher the Quantumgrain team where I will focus my research on studying catalytic procedures over potential astrocatalyst systems.
Niccolò Bancone
PhD Student
I graduated in Chemistry under the supervision of Prof. Marta Corno in Turin and during my master I spent two months at UAB in Quantumgrain group of Prof. Albert Rimola. Then I joined the same group for a PhD in cotutelle with Prof. Marta Corno. I’m focusing on the investigation of prebiotic processes taking place at the surfaces of interstellar ices by means of Density Functional Theory simulations.
Vittorio Bariosco
PhD Student
I completed my Master in Chemistry at the University of Turin, conducting my thesis within both the CRYSTAL group and an Erasmus project at Humboldt University in Berlin. Later, I joined the QuantumGrain group as a cotutelle student with Prof. Piero Ugliengo. My research interests revolve around exploring binding energy distribution, reactivity, and diffusion barriers for molecules extending beyond the second period.
Funding
This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 865657) for the project “Quantum Chemistry on Interstellar Grains” (QUANTUMGRAIN).
Find us
