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Valence-shell ionization of acetyl cyanide: simulation of the photoelectron and infra-red spectra

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (39), p.24246-24263

Carniato, Stéphane

2022

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Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Using principal component analysis for neural network high-dimensional potential energy surface

The Journal of chemical physics, 2020-06, Vol.152 (23), p.234103-234103

2020

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Fingerprint of Dipole Moment Orientation of Water Molecules in Cu2+ Aqueous Solution Probed by X‑ray Photoelectron Spectroscopy

Journal of the American Chemical Society, 2024-04, Vol.146 (14), p.9836-9850

2024

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Electronic Structure Sensitivity to Hydration in Smectite Clays Unveiled by Near-Ambient Pressure X‑ray Photoelectron Spectroscopy

Journal of physical chemistry. C, 2024-10, Vol.128 (40), p.17112-17123

2024

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Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States

ChemistrySelect (Weinheim), 2019-12, Vol.4 (48), p.14191-14207

Carniato, Stéphane

2019

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Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO2

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (2), p.1131-1146

2022

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Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method

Chemical physics, 2021-01, Vol.541, p.111031, Article 111031

2021

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Trimethylamine Probes Isolated Silicon Dangling Bonds and Surface Hydroxyls of (H,OH)-Si(001)

Journal of physical chemistry. C, 2022-02, Vol.126 (5), p.2548-2560

2022

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Hard-X-Ray-Induced Multistep Ultrafast Dissociation

Physical review letters, 2016-05, Vol.116 (21), p.213001-213001, Article 213001

2016

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Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study

Theoretical chemistry accounts, 2018-07, Vol.137 (7), p.1-10, Article 107

2018

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Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (26), p.5378-5388

2020

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Alternative Pathway to Double-Core-Hole States

Physical review letters, 2023-12, Vol.131 (25), p.253201-253201, Article 253201

2023

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Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites

The journal of physical chemistry letters, 2020-06, Vol.11 (11), p.4359-4366

2020

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Ab initio study of low-lying excited states of HCl: accurate calculations of optical valence-shell excitations

The Journal of chemical physics, 2012-10, Vol.137 (15), p.154304-154304

2012

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Energy-Level Alignment of a Hole-Transport Organic Layer and ITO: Toward Applications for Organic Electronic Devices

ACS applied materials & interfaces, 2017-09, Vol.9 (36), p.30992-31004

2017

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Correction: Probing keto-enol tautomerism using photoelectron spectroscopy

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (1), p.695-695

2018

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Probing keto-enol tautomerism using photoelectron spectroscopy

Chemphyschem, 2015-08, Vol.17 (30), p.19991-19996

2015

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Room temperature differential conductance measurements of triethylamine molecules adsorbed on Si(001)

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (33), p.23231-23237

2016

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Anharmonicity and tunneling effects in revisited vibrational O ( 1 s ) photoelectron spectrum of water gas phase

The Journal of chemical physics, 2007-06, Vol.126 (22), p.224307-224307-12

Carniato, Stéphane

2007

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X-ray photochemistry of carbon hydride molecular ions

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.4415-4421

2018

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A Possible Application of the Contribution of Aromaticity to Entropy: Thermal Switch

Entropy (Basel, Switzerland), 2016-12, Vol.18 (12), p.456-456

2016

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Unveiling the complex vibronic structure of the canonical adenine cation

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (32), p.20756-20765

2018

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Raman Chirped Adiabatic Passage Probed by X‑ray Spectroscopy

The journal of physical chemistry. A, 2013-08, Vol.117 (34), p.8132-8138

2013

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Valence-shell ionization of acetyl cyanide: simulation of the photoelectron and infra-red spectra

Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Using principal component analysis for neural network high-dimensional potential energy surface

Fingerprint of Dipole Moment Orientation of Water Molecules in Cu2+ Aqueous Solution Probed by X‑ray Photoelectron Spectroscopy

Electronic Structure Sensitivity to Hydration in Smectite Clays Unveiled by Near-Ambient Pressure X‑ray Photoelectron Spectroscopy

Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States

Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO2

Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method

Trimethylamine Probes Isolated Silicon Dangling Bonds and Surface Hydroxyls of (H,OH)-Si(001)

Hard-X-Ray-Induced Multistep Ultrafast Dissociation

Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Alternative Pathway to Double-Core-Hole States

Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites

Ab initio study of low-lying excited states of HCl: accurate calculations of optical valence-shell excitations

Energy-Level Alignment of a Hole-Transport Organic Layer and ITO: Toward Applications for Organic Electronic Devices

Correction: Probing keto-enol tautomerism using photoelectron spectroscopy

Probing keto-enol tautomerism using photoelectron spectroscopy

Room temperature differential conductance measurements of triethylamine molecules adsorbed on Si(001)

Anharmonicity and tunneling effects in revisited vibrational O ( 1 s ) photoelectron spectrum of water gas phase

X-ray photochemistry of carbon hydride molecular ions

A Possible Application of the Contribution of Aromaticity to Entropy: Thermal Switch

Unveiling the complex vibronic structure of the canonical adenine cation

Raman Chirped Adiabatic Passage Probed by X‑ray Spectroscopy

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