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Infrared harmonic features of collagen models at B3LYP-D3: From amide bands to the THz region

The Journal of chemical physics, 2021-08, Vol.155 (7), p.075102-075102

2021

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Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224704-224704

2017

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Atomistic Model of Micelle-Templated Mesoporous Silicas: Structural, Morphological, and Adsorption Properties

Langmuir, 2012-07, Vol.28 (30), p.11131-11141

2012

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Elastic and Vibrational Properties of α- and β‑PbO

Journal of physical chemistry. C, 2012-10, Vol.116 (40), p.21514-21522

2012

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Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations

The Astrophysical journal, 2020-11, Vol.904 (1), p.11

2020

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Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11179-11186

2011

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Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations

International journal of molecular sciences, 2022-04, Vol.23 (8), p.4252

2022

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Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations

The Astrophysical journal, 2023-07, Vol.951 (2), p.150

2023

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

Chemistry : a European journal, 2018-11, Vol.24 (61), p.16292-16301

2018

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Formation of Interstellar Complex Organic Molecules on Water-rich Ices Triggered by Atomic Carbon Freezing

The Astrophysical journal, 2024-01, Vol.960 (1), p.22

2024

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

ACS catalysis, 2018-05, Vol.8 (5), p.4558-4568

2018

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Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study

The Astrophysical journal, 2023-02, Vol.944 (2), p.142

2023

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Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces

Journal of physical chemistry. C, 2016-11, Vol.120 (43), p.24817-24826

2016

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Chemical Desorption versus Energy Dissipation: Insights from Ab Initio Molecular Dynamics of HCO Formation

The Astrophysical journal, 2020-07, Vol.897 (1), p.56

2020

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Theoretical Water Binding Energy Distribution and Snowline in Protoplanetary Disks

The Astrophysical journal, 2023-07, Vol.951 (1), p.32

2023

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Does Silica Surface Catalyse Peptide Bond Formation? New Insights from First-Principles Calculations

Chemphyschem, 2006-01, Vol.7 (1), p.157-163

2006

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

Life (Basel, Switzerland), 2019-01, Vol.9 (1), p.10

2019

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Physico-Chemical Approaches to Investigate Surface Hydroxyls as Determinants of Molecular Initiating Events in Oxide Particle Toxicity

International journal of molecular sciences, 2023-07, Vol.24 (14), p.11482

2023

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The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic

The Astrophysical journal. Supplement series, 2023-06, Vol.266 (2), p.38

2023

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Silicate-mediated interstellar water formation: A theoretical study

Monthly notices of the Royal Astronomical Society, 2019-02, Vol.482 (2), p.5389-5400

2019

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Quantum Mechanical Investigations on the Formation of Complex Organic Molecules on Interstellar Ice Mantles. Review and Perspectives

ACS earth and space chemistry, 2019-08, Vol.3 (8), p.1499-1523

2019

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COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES

The Astrophysical journal, 2012-07, Vol.754 (1), p.1-10

2012

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Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations

Journal of the American Chemical Society, 2012-07, Vol.134 (26), p.10899-10910

2012

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Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR

The journal of physical chemistry. B, 2004-06, Vol.108 (24), p.8278-8286

2004

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

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (20), p.5285-5294

2010

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Infrared harmonic features of collagen models at B3LYP-D3: From amide bands to the THz region

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

Atomistic Model of Micelle-Templated Mesoporous Silicas: Structural, Morphological, and Adsorption Properties

Elastic and Vibrational Properties of α- and β‑PbO

Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations

Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations

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

Formation of Interstellar Complex Organic Molecules on Water-rich Ices Triggered by Atomic Carbon Freezing

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

Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study

Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces

Chemical Desorption versus Energy Dissipation: Insights from Ab Initio Molecular Dynamics of HCO Formation

Theoretical Water Binding Energy Distribution and Snowline in Protoplanetary Disks

Does Silica Surface Catalyse Peptide Bond Formation? New Insights from First-Principles Calculations

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

Physico-Chemical Approaches to Investigate Surface Hydroxyls as Determinants of Molecular Initiating Events in Oxide Particle Toxicity

The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic

Silicate-mediated interstellar water formation: A theoretical study

Quantum Mechanical Investigations on the Formation of Complex Organic Molecules on Interstellar Ice Mantles. Review and Perspectives

COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES

Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations

Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR

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

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