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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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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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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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Theoretical characterization of the kinetics of the multiphase ozonolysis of an aqueous maleic acid droplet

Aerosol science and technology, 2024-04, Vol.58 (4), p.337-355

2024

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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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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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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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Spectroscopy and Photodissociation of the Perfluorooctanoate Anion

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

2018

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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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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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A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface

ACS earth and space chemistry, 2022-07, Vol.6 (7), p.1698-1716

2022

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The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study

The Journal of chemical physics, 2012-07, Vol.137 (1), p.014314-014314

2012

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Classical Molecular Dynamics Study of Small-Chain Carboxylic Acid Aerosol Particles

ACS earth and space chemistry, 2019-03, Vol.3 (3), p.380-389

2019

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Electronic State Spectroscopy of 1,4-Pentadiene As Studied by VUV Photoabsorption Spectroscopy and ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-08, Vol.116 (31), p.8176-8184

2012

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Ab initio potential energy surfaces for C2H→C2+H photodissociation

The Journal of chemical physics, 1994, Vol.100 (2), p.1236-1246

1994

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Microwave Spectrum of 1-Cyano-3-fluoro-but-1-ene

Journal of molecular spectroscopy, 2000-07, Vol.202 (1), p.19-23

2000

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Theoretical study of the radiative properties of the A1Π- X1Σ+ system of the GeO molecule

Journal of quantitative spectroscopy & radiative transfer, 1995-12, Vol.54 (6), p.1027-1034

1995

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

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

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

Theoretical characterization of the kinetics of the multiphase ozonolysis of an aqueous maleic acid droplet

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

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

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

Spectroscopy and Photodissociation of the Perfluorooctanoate Anion

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

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

A Molecular Scale Investigation of Organic/Inorganic Ion Selectivity at the Air–Liquid Interface

The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study

Classical Molecular Dynamics Study of Small-Chain Carboxylic Acid Aerosol Particles

Electronic State Spectroscopy of 1,4-Pentadiene As Studied by VUV Photoabsorption Spectroscopy and ab Initio Calculations

Ab initio potential energy surfaces for C2H→C2+H photodissociation

Microwave Spectrum of 1-Cyano-3-fluoro-but-1-ene

Theoretical study of the radiative properties of the A1Π- X1Σ+ system of the GeO molecule

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