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Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Molecular physics, 2021-11, Vol.119 (21-22)

2021

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Multi-reference approach to the computation of double core-hole spectra

The Journal of chemical physics, 2021-10, Vol.155 (13), p.131101-131101

2021

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Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

The Journal of chemical physics, 2019-06, Vol.150 (22), p.224104-224104

2019

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

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Time-dependent density functional theory description of total photoabsorption cross sections

The Journal of chemical physics, 2018-02, Vol.148 (7), p.074104-074104

2018

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Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154308-154308

2019

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Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

The Journal of chemical physics, 2023-07, Vol.159 (2)

2023

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Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

Molecules (Basel, Switzerland), 2022-02, Vol.27 (4), p.1203

2022

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Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (46), p.2815-28163

2022

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Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

The Journal of chemical physics, 2019-11, Vol.151 (18), p.184106-184106

2019

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Core spectroscopy of oxazole

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214305-214305

2022

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Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5324-5338

2018

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Coupled Cluster Study of Photoionization and Photodetachment Cross Sections

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4440-4459

2016

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Soft X‑ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-02, Vol.123 (7), p.1389-1398

2019

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Auger–Meitner and X‑ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-01, Vol.128 (1), p.107-117

2024

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Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations

Chemical physics, 2021-08, Vol.548, p.111226, Article 111226

2021

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Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Journal of chemical theory and computation, 2022-07, Vol.18 (7), p.4387-4407

2022

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X‑ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (13), p.2591-2600

2020

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Signatures of the Bromine Atom and Open-Shell Spin Coupling in the X‑ray Spectrum of the Bromobenzene Cation

Journal of the American Chemical Society, 2023-02, Vol.145 (6), p.3554-3560

2023

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Molecular Photoionization and Photodetachment Cross Sections Based on L2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$^2$$\end{document} Basis Sets: Theory and Selected Examples

Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology, p.151-179

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Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Multi-reference approach to the computation of double core-hole spectra

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Time-dependent density functional theory description of total photoabsorption cross sections

Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters

Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Core spectroscopy of oxazole

Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules

Coupled Cluster Study of Photoionization and Photodetachment Cross Sections

Soft X‑ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study

Auger–Meitner and X‑ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics

Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

X‑ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene

Signatures of the Bromine Atom and Open-Shell Spin Coupling in the X‑ray Spectrum of the Bromobenzene Cation

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

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