List of works - Albert Rimola

A plausible link between the asteroid 21 Lutetia and CH carbonaceous chondrites

scholarly article

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces

scientific article published in May 2008

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity.

scientific article published on 23 June 2011

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

scientific article published on 24 August 2009

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

scientific article

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

scientific article published in March 2012

Accretion of Water in Carbonaceous Chondrites: Current Evidence and Implications for the Delivery of Water to Early Earth

scientific article

Accurate 3D fireball trajectory and orbit calculation using the 3D-<scp>firetoc</scp> automatic Python code

scientific article published in 2021

Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

Aluminosilicate surfaces as promoters for peptide bond formation: an assessment of Bernal's hypothesis by ab initio methods

scientific article published on 07 June 2007

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

scientific article published on 19 February 2014

Binding properties of Cu(+/2+)-(glycyl)n glycine complexes (n = 1-3).

scientific article published on 6 March 2008

Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface

Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations.

scientific article published in November 2006

Combined quantum chemical and modeling study of CO hydrogenation on water ice

scientific article published in December 2014

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Coordination of (glycyl)(n)glycine (n = 1-3) to Co+ and Co2+.

scientific article published in August 2009

Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

scientific article published on 4 January 2010

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.

scientific article published in January 2010

Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease

scientific article published in February 2009

Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

scientific article published on 22 April 2016

Does Processing or Formation of Water Ice Mantles Affect the Capacity of Nanosilicates to Be the Source of Anomalous Microwave Emission?

scientific article published on 20 May 2021

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

scientific article published on 20 June 2012

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

scientific article

Energy signature of ton TNT-class impacts: analysis of the 2018 December 22 fireball over Western Pyrenees

FAUST

scientific article published in April 2024

Formaldehyde chemistry in cometary ices: the case of HOCH2OH formation

scientific article published in November 2014

Formation of Hexamethylenetetramine - Comment

scientific article published on 01 June 2017

Formation of Interstellar Silicate Dust via Nanocluster Aggregation: Insights From Quantum Chemistry Simulations

scientific article published on 21 April 2021

Formation of hydroxyacetonitrile (HOCH2CN) and polyoxymethylene (POM)-derivatives in comets from formaldehyde (CH2O) and hydrogen cyanide (HCN) activated by water

scientific article published on 01 February 2014

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

scientific article published on 26 February 2009

Forsterite Surfaces as Models of Interstellar Core Dust Grains: Computational Study of Carbon Monoxide Adsorption

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

scientific article published on 18 May 2010

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

scientific article published on 01 January 2011

In silico study of the interstellar prebiotic formation and delivery of glycine

article published in 2011

Insights on the binding of Thioflavin derivative markers to amyloid-like fibril models from quantum chemical calculations

scientific article published on 28 May 2013

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ1-40 fibrils from computational approaches

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

scientific article published on 01 July 2006

Interaction of HCO+ Cations With Interstellar Negative Grains. Quantum Chemical Investigation and Astrophysical Implications

scientific article published on 29 April 2021

Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulations.

scientific article published on 6 July 2017

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

scientific article published in September 2014

Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations

scientific article published on 01 May 2007

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

scientific article

New SPMN network software for fireball detection and analysis: the SPMN010521 bolide event

scientific article published on 22 July 2021

Orbital Characterization of Superbolides Observed from Space: Dynamical Association with Near-Earth Objects, Meteoroid Streams, and Identification of Hyperbolic Meteoroids

scientific article published on 2 August 2022

Palladium Nanoparticles Entrapped in Heavily Fluorinated Compounds

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

scientific article published on 11 March 2010

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature.

scientific article published in August 2013

Prebiotic Peptide Bond Formation Through Amino Acid Phosphorylation. Insights from Quantum Chemical Simulations

scientific article published on 16 September 2019

Radical recombination in interstellar ices, a not so simple mechanism

scientific article published on 10 January 2017

Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism.

scientific article published on 17 January 2018

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

scientific article published on 17 January 2019

Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates

Seeds Of Life In Space (SOLIS): The Organic Composition Diversity at 300–1000 au Scale in Solar-type Star-forming Regions

scientific article published in the Astrophysical Journal

Seeds of Life in Space (SOLIS). III. Zooming Into the Methanol Peak of the Prestellar Core L1544

scientific article published in the Astrophysical Journal

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

scientific article published on June 2013

Silicate-mediated interstellar water formation: A theoretical study.

scientific article published on 10 November 2018

The mechanism of hexamethylenetetramine (HMT) formation in the solid state at low temperature

scientific article published on 31 July 2012

The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations

scientific article

Water Adsorption on MO2 (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects

scientific article published on 11 February 2019

When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations

scientific article published on 24 October 2018

List of works by Albert Rimola

A plausible link between the asteroid 21 Lutetia and CH carbonaceous chondrites

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity.

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

Accretion of Water in Carbonaceous Chondrites: Current Evidence and Implications for the Delivery of Water to Early Earth

Accurate 3D fireball trajectory and orbit calculation using the 3D-<scp>firetoc</scp> automatic Python code

Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

Aluminosilicate surfaces as promoters for peptide bond formation: an assessment of Bernal's hypothesis by ab initio methods

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

Binding properties of Cu(+/2+)-(glycyl)n glycine complexes (n = 1-3).

Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface

Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations.

Combined quantum chemical and modeling study of CO hydrogenation on water ice

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Coordination of (glycyl)(n)glycine (n = 1-3) to Co+ and Co2+.

Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.

Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease

Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

Does Processing or Formation of Water Ice Mantles Affect the Capacity of Nanosilicates to Be the Source of Anomalous Microwave Emission?

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

Energy signature of ton TNT-class impacts: analysis of the 2018 December 22 fireball over Western Pyrenees

FAUST

Formaldehyde chemistry in cometary ices: the case of HOCH2OH formation

Formation of Hexamethylenetetramine - Comment

Formation of Interstellar Silicate Dust via Nanocluster Aggregation: Insights From Quantum Chemistry Simulations

Formation of hydroxyacetonitrile (HOCH2CN) and polyoxymethylene (POM)-derivatives in comets from formaldehyde (CH2O) and hydrogen cyanide (HCN) activated by water

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

Forsterite Surfaces as Models of Interstellar Core Dust Grains: Computational Study of Carbon Monoxide Adsorption

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

In silico study of the interstellar prebiotic formation and delivery of glycine

Insights on the binding of Thioflavin derivative markers to amyloid-like fibril models from quantum chemical calculations

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ1-40 fibrils from computational approaches

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

Interaction of HCO+ Cations With Interstellar Negative Grains. Quantum Chemical Investigation and Astrophysical Implications

Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulations.

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

New SPMN network software for fireball detection and analysis: the SPMN010521 bolide event

Orbital Characterization of Superbolides Observed from Space: Dynamical Association with Near-Earth Objects, Meteoroid Streams, and Identification of Hyperbolic Meteoroids

Palladium Nanoparticles Entrapped in Heavily Fluorinated Compounds

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature.

Prebiotic Peptide Bond Formation Through Amino Acid Phosphorylation. Insights from Quantum Chemical Simulations

Radical recombination in interstellar ices, a not so simple mechanism

Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism.

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates

Seeds Of Life In Space (SOLIS): The Organic Composition Diversity at 300–1000 au Scale in Solar-type Star-forming Regions

Seeds of Life in Space (SOLIS). III. Zooming Into the Methanol Peak of the Prestellar Core L1544

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

Silicate-mediated interstellar water formation: A theoretical study.

The mechanism of hexamethylenetetramine (HMT) formation in the solid state at low temperature

The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations

Water Adsorption on MO2 (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects

When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations