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Theoretical Determination of Binding Energies of Small Molecules on Interstellar Ice Surfaces

Frontiers in astronomy and space sciences, 2021-03, Vol.8

2021

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Editorial: Understanding the Astrophysical Molecular Complexity: Theoretical and Experimental Investigations

Frontiers in astronomy and space sciences, 2022-04, Vol.9

2022

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The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations

The Journal of chemical physics, 2013-10, Vol.139 (16), p.164310-164310

2013

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QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics

Frontiers in astronomy and space sciences, 2022-03, Vol.9

2022

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A global ab initio potential energy surface for the X 2A′ ground state of the Si + OH → SiO + H reaction

The Journal of chemical physics, 2013-11, Vol.139 (20)

2013

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On the electronic structure of methyl butyrate and methyl valerate

The European physical journal. D, Atomic, molecular, and optical physics, 2020, Vol.74 (7), Article 153

2020

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Theoretical Investigation of the Isomerization of trans-HCOH to H2CO: An Example of a Water-Catalyzed Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-08, Vol.115 (32), p.8983-8989

2011

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Ground state analytical ab initio intermolecular potential for the Cl2-water system

The Journal of chemical physics, 2015-04, Vol.142 (14)

2015

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Valence shell direct double photodetachment in polyanions

New journal of physics, 2013-06, Vol.15 (6), p.63024-10

2013

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Automatic Determination of the Non-Covalent Stable Conformations of the NO 2 -Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach

Chemphyschem, 2024-05, Vol.25 (10), p.e202301001

2024

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Water ice deuteration: a tracer of the chemical history of protostars

Astronomy and astrophysics (Berlin), 2013-02, Vol.550, p.1-23

2013

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Exploring the low-lying electronic states of C4H6OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone

Journal of quantitative spectroscopy & radiative transfer, 2024-04, Vol.317, p.108926, Article 108926

2024

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Carotenoids: Experimental Ionization Energies and Capacity at Inhibiting Lipid Peroxidation in a Chemical Model of Dietary Oxidative Stress

The journal of physical chemistry. B, 2018-06, Vol.122 (22), p.5860-5869

2018

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Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations

Faraday discussions, 2024-10

2024

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The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations

The European physical journal. D, Atomic, molecular, and optical physics, 2023-11, Vol.77 (11), Article 202

2023

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Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted

Physical review letters, 2023-12, Vol.131 (23), p.238001-238001, Article 238001

2023

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Electronic excitation of gaseous acetic acid studied by K-shell electron energy loss spectroscopy and ab initio calculations

International journal of mass spectrometry, 2008-11, Vol.277 (1-3), p.70-78

2008

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Spectroscopy and Photodissociation of the Perfluorooctanoate Anion

Chemistry : a European journal, 2018-10, Vol.24 (58), p.15572-15576

2018

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Photoionization of the Buckminsterfullerene Cation

The journal of physical chemistry letters, 2017-01, Vol.8 (1), p.7-12

2017

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A combined experimental and theoretical study of the lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole

Journal of quantitative spectroscopy & radiative transfer, 2021-09, Vol.271, p.107751, Article 107751

2021

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Automatic Determination of the Non‐Covalent Stable Conformations of the NO2‐Pyrene Cluster in Full Dimensionality (81D) Using the vdW‐TSSCDS Approach

Chemphyschem, 2024-05, Vol.25 (10), p.e202301001-n/a

2024

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Nitrosyl iodide, INO: A combined ab initio and high-resolution spectroscopic study

Chemical physics letters, 2016-04, Vol.650, p.73-75

2016

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Water-Induced Organization of Palmitic Acid at the Surface of a Model Sea Salt Particle: A Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10141-10149

2016

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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (41), p.8496-8508

2020

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Experimental scaling of plane-Born cross sections and ab initio assignments for electron-impact excitation and dissociation of XF 4 (X = C, Si, and Ge) molecules

The Journal of chemical physics, 2017-04, Vol.146 (14), p.144306

2017

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Theoretical Determination of Binding Energies of Small Molecules on Interstellar Ice Surfaces

Editorial: Understanding the Astrophysical Molecular Complexity: Theoretical and Experimental Investigations

The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations

QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics

A global ab initio potential energy surface for the X 2A′ ground state of the Si + OH → SiO + H reaction

On the electronic structure of methyl butyrate and methyl valerate

Theoretical Investigation of the Isomerization of trans-HCOH to H2CO: An Example of a Water-Catalyzed Reaction

Ground state analytical ab initio intermolecular potential for the Cl2-water system

Valence shell direct double photodetachment in polyanions

Automatic Determination of the Non-Covalent Stable Conformations of the NO 2 -Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach

Water ice deuteration: a tracer of the chemical history of protostars

Exploring the low-lying electronic states of C4H6OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone

Carotenoids: Experimental Ionization Energies and Capacity at Inhibiting Lipid Peroxidation in a Chemical Model of Dietary Oxidative Stress

Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations

The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations

Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted

Electronic excitation of gaseous acetic acid studied by K-shell electron energy loss spectroscopy and ab initio calculations

Spectroscopy and Photodissociation of the Perfluorooctanoate Anion

Photoionization of the Buckminsterfullerene Cation

A combined experimental and theoretical study of the lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole

Automatic Determination of the Non‐Covalent Stable Conformations of the NO2‐Pyrene Cluster in Full Dimensionality (81D) Using the vdW‐TSSCDS Approach

Nitrosyl iodide, INO: A combined ab initio and high-resolution spectroscopic study

Water-Induced Organization of Palmitic Acid at the Surface of a Model Sea Salt Particle: A Molecular Dynamics Study

Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance

Experimental scaling of plane-Born cross sections and ab initio assignments for electron-impact excitation and dissociation of XF 4 (X = C, Si, and Ge) molecules

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