From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

Sorensen, S. L.; Zheng, X.; Southworth, S. H.; Patanen, M.; Kokkonen, E.; Oostenrijk, B.; Travnikova, O.; Marchenko, T.; Simon, M.; Bostedt, C.; Doumy, G.; Cheng, L.; Young, L.

doi:10.1088/1361-6455/abc6bd

Title: From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

Abstract

A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285-300 eV. Furthermore, the ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

Authors:

^[1]; Zheng, X. ^[2];

^[3];

^[4]; Kokkonen, E. ^[4]; Oostenrijk, B. ^[1]; Travnikova, O. ^[5];

^[5];

^[5]; Bostedt, C. ^[6];

^[3]; Cheng, L. ^[2];

^[7]

Lund Univ. (Sweden)
Johns Hopkins Univ., Baltimore, MD (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Oulu (Finland)
Sorbonne Univ., Paris (France). CNRS, Lab. de Chimie Physique - Matiere et Rayonnement, LCPMR
Argonne National Lab. (ANL), Lemont, IL (United States); Paul Scherrer Inst. (PSI), Villigen (Switzerland); Ecole Polytechnique Federale Lausanne (Switzerland). LUXS Lab. for Ulstrafast X-ray Sciences
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, IL (United States). James Franck Inst.

Publication Date:: Wed Dec 09 00:00:00 EST 2020

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1776834

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. B, Atomic, Molecular and Optical Physics

Additional Journal Information:: Journal Volume: 53; Journal Issue: 24; Journal ID: ISSN 0953-4075

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; NEXAFS; XANES; x-ray spectroscopy

Citation Formats


                    Sorensen, S. L., Zheng, X., Southworth, S. H., Patanen, M., Kokkonen, E., Oostenrijk, B., Travnikova, O., Marchenko, T., Simon, M., Bostedt, C., Doumy, G., Cheng, L., and Young, L. From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule.  United States: N. p., 2020. 
Web.  doi:10.1088/1361-6455/abc6bd.

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                    Sorensen, S. L., Zheng, X., Southworth, S. H., Patanen, M., Kokkonen, E., Oostenrijk, B., Travnikova, O., Marchenko, T., Simon, M., Bostedt, C., Doumy, G., Cheng, L., & Young, L. From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule.  United States.  https://doi.org/10.1088/1361-6455/abc6bd

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                    Sorensen, S. L., Zheng, X., Southworth, S. H., Patanen, M., Kokkonen, E., Oostenrijk, B., Travnikova, O., Marchenko, T., Simon, M., Bostedt, C., Doumy, G., Cheng, L., and Young, L. Wed .  
"From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule".  United States.  https://doi.org/10.1088/1361-6455/abc6bd.  https://www.osti.gov/servlets/purl/1776834.

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@article{osti_1776834,

  title        = {From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule},

  author       = {Sorensen, S. L. and Zheng, X. and Southworth, S. H. and Patanen, M. and Kokkonen, E. and Oostenrijk, B. and Travnikova, O. and Marchenko, T. and Simon, M. and Bostedt, C. and Doumy, G. and Cheng, L. and Young, L.},

  abstractNote = {A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285-300 eV. Furthermore, the ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.},

  doi          = {10.1088/1361-6455/abc6bd},

  journal      = {Journal of Physics. B, Atomic, Molecular and Optical Physics},

  number       = 24,

  volume       = 53,

  place        = {United States},

  year         = {Wed Dec 09 00:00:00 EST 2020},

  month        = {Wed Dec 09 00:00:00 EST 2020}

}

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The 1s→np Rydberg transitions below the 1s ionization thresholds of Kr and Xe are obscured in x-ray absorption spectra due to core-hole lifetime broadening. However, the np spectator electrons associated with those resonances can affect the core-hole decay spectra. We report on ion charge-state distributions of Kr and Xe measured in coincidence with KL_2,3 (K_α1,2), KM_2,3 (Kβ_1,3), and KN_2,3 (Kβ₂) x-ray fluorescence as the incident x-ray energy is scanned through pre-edge resonances and ionization thresholds. The coincidence measurements select vacancy cascades that begin with a radiative transition that transfers 1s holes to the 2p, 3p, and 4p shells followed bymore »« less
Cited by 6
https://doi.org/10.1103/PhysRevA.100.022507

Full Text Available
Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C{sub 6}-ring-containing molecules

Journal Article Kolczewski, C ; Puettner, R ; Martins, M ; ... - Journal of Chemical Physics

We report high-resolution C 1s near-edge x-ray-absorption fine-structure (NEXAFS) spectra of the C{sub 6}-ring-containing molecules benzene (C{sub 6}H{sub 6}), 1,3- and 1,4-cyclohexadiene (C{sub 6}H{sub 8}), cyclohexene (C{sub 6}H{sub 10}), cyclohexane (C{sub 6}H{sub 12}), styrene (C{sub 8}H{sub 8}), and ethylbenzene (C{sub 8}H{sub 10}) which allow us to examine the gradual development of delocalization of the corresponding {pi} electron systems. Due to the high experimental resolution, vibrational progressions can be partly resolved in the spectra. The experimental spectra are compared with theoretical NEXAFS spectra obtained from density-functional theory calculations where electronic final-state relaxation is accounted for. The comparison yields very good agreementmore »« less
https://doi.org/10.1063/1.2139674
The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase

Journal Article Vall-llosera, G ; Gao, B ; Kivimaeki, A ; ... - Journal of Chemical Physics

Near edge x-ray absorption fine structure spectra have been measured and interpreted by means of density functional theory for five different azabenzenes (pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine) in the gas phase. The experimental and theoretical spectra at the N 1s and C 1s edges show a strong resonance assigned to the transition of the 1s electron in the respective N or C atoms to the lowest unoccupied molecular orbital with {pi}* symmetry. As opposed to the N 1s edge, at the C 1s edge this resonance is split due to the different environments of the core hole atom inmore »« less
https://doi.org/10.1063/1.2822985
Photoabsorption, photoionization, and Auger processes at the carbon $K$ edge in $C H_{3} I$

Journal Article Forbes, Ruaridh ; Pratt, Stephen T. ; De Fanis, Alberto ; ... - Physical Review A

The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH₃I) using linearly polarized synchrotron radiation. Ion yield measurements were used to investigate transitions in the pre-edge region due to excitations into either unoccupied valence or Rydberg states. The assignment of these transitions was achieved through comparison with theoretical x-ray absorption spectra calculated using time-dependent density functional theory, within the Tamm-Dancoff approximation. Several of the Rydberg states belonging to series converging onto the C1s ionization limit exhibit significant vibrational structure that is also interpreted using theoretical calculations. The C1smore »« less
Cited by 7
https://doi.org/10.1103/PhysRevA.101.023408

Full Text Available

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Title: From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

Abstract

Citation Formats

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States journal, April 2019

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal, May 2008

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian journal, August 2011

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy journal, July 2020

Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF journal, September 2017

Inner-shell photoionization and core-hole decay of Xe and XeF2 journal, June 2015

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation journal, January 2020

Vibrational structure of core to Rydberg state excitations of carbon dioxide and dinitrogen oxide journal, January 1999

Coupled-cluster techniques for computational chemistry: The CFOUR program package journal, June 2020

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source journal, January 2017

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method journal, November 2001

From orbitals to observables and back journal, August 2020

Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches journal, October 2019

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics journal, November 2018

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework journal, November 2015

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states journal, January 2020

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules journal, April 2018

The ESCA molecule—Historical remarks and new results journal, September 2012

Roadmap of ultrafast x-ray atomic and molecular physics journal, January 2018

Lifetime broadening of core-excited and -ionized states journal, September 2012

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules journal, February 2012

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt journal, July 2001

Non-Hermitian Quantum Mechanics book, May 2011

Ultrafast isomerization initiated by X-ray core ionization journal, September 2015

SwissFEL: The Swiss X-ray Free Electron Laser journal, July 2017

New high luminosity “double toroidal” electron spectrometer journal, October 1997

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations journal, April 2020

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities journal, September 1995

A theoretical and experimental benchmark study of core-excited states in nitrogen journal, February 2018

Shape Resonances in K -Shell Photoionization of Diatomic Molecules journal, July 1975

Analysis of a measurement scheme for ultrafast hole dynamics by few femtosecond resolution X-ray pump–probe Auger spectroscopy journal, January 2014

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory journal, May 2016

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations journal, September 2019

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption journal, June 2017

Tunable isolated attosecond X-ray pulses with gigawatt peak power from a free-electron laser journal, December 2019

Hetero-site-specific X-ray pump-probe spectroscopy for femtosecond intramolecular dynamics journal, May 2016

Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies journal, January 2020

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics journal, October 2016

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods journal, January 2019

Observing pre-edge K -shell resonances in Kr, Xe, and XeF 2 journal, August 2019

Exact two-component Hamiltonians revisited journal, July 2009

Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone journal, September 2019

A compact X-ray free-electron laser emitting in the sub-ångström region journal, June 2012

Fresh-slice multicolour X-ray free-electron lasers journal, October 2016

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory journal, September 2019

Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation journal, February 2018

First lasing and operation of an ångstrom-wavelength free-electron laser journal, August 2010

Bright Coherent Ultrahigh Harmonics in the keV X-ray Regime from Mid-Infrared Femtosecond Lasers journal, June 2012

Experimental demonstration of a single-spike hard-X-ray free-electron laser starting from noise journal, October 2017

A new approach to approximate equation-of-motion coupled cluster with triple excitations journal, September 2016

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon journal, September 1995

Chemical shifts in X-ray and photo-electron spectroscopy: a historical review journal, July 2004

X-ray linear and non-linear spectroscopy of the ESCA molecule journal, September 2019

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy journal, August 2015

Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory journal, May 2013

Extending Quantum Chemistry of Bound States to Electronic Resonances journal, May 2017

Many-body theory of core holes journal, July 1980

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges journal, August 2019

Femtosecond electronic response of atoms to ultra-intense X-rays journal, July 2010

Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations journal, November 2001

Recent advances in ultrafast X-ray sources journal, April 2019

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations journal, February 2015

A MHz-repetition-rate hard X-ray free-electron laser driven by a superconducting linear accelerator journal, May 2020

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal, June 2017

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states journal, December 2019

Construction and Commissioning of PAL-XFEL Facility journal, May 2017

Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements journal, July 2019

EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies journal, May 2020

Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime journal, April 2013

Vibronic Couplings in the C 1s → n sσ g Rydberg Excited States of CO 2 journal, January 1996

Electron-Withdrawing Effects in the Photodissociation of CH 2 ICl To Form CH 2 Cl Radical, Simultaneously Viewed Through the Carbon K and Chlorine L 2,3 X-ray Edges journal, September 2018

High-resolution inner-shell spectroscopies of free atoms and molecules using soft-x-ray beamlines at the third-generation synchrotron radiation sources journal, February 2003

High-intensity double-pulse X-ray free-electron laser journal, March 2015

Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water journal, July 2012

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples journal, June 2019

EPICEA: Probing High-Energy Electron Emission In The Molecular Frame journal, April 2014

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
journal, April 2019

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
journal, August 2011

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy
journal, July 2020

Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF
journal, September 2017

Inner-shell photoionization and core-hole decay of Xe and XeF2
journal, June 2015

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation
journal, January 2020

Vibrational structure of core to Rydberg state excitations of carbon dioxide and dinitrogen oxide
journal, January 1999

Coupled-cluster techniques for computational chemistry: The CFOUR program package
journal, June 2020

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source
journal, January 2017

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal, November 2001

From orbitals to observables and back
journal, August 2020

Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches
journal, October 2019

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics
journal, November 2018

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
journal, November 2015

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states
journal, January 2020

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
journal, April 2018

The ESCA molecule—Historical remarks and new results
journal, September 2012

Roadmap of ultrafast x-ray atomic and molecular physics
journal, January 2018

Lifetime broadening of core-excited and -ionized states
journal, September 2012

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
journal, February 2012

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
journal, July 2001

Non-Hermitian Quantum Mechanics
book, May 2011

Ultrafast isomerization initiated by X-ray core ionization
journal, September 2015

SwissFEL: The Swiss X-ray Free Electron Laser
journal, July 2017

New high luminosity “double toroidal” electron spectrometer
journal, October 1997

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations
journal, April 2020

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995

A theoretical and experimental benchmark study of core-excited states in nitrogen
journal, February 2018

Shape Resonances in $K$ -Shell Photoionization of Diatomic Molecules
journal, July 1975

Analysis of a measurement scheme for ultrafast hole dynamics by few femtosecond resolution X-ray pump–probe Auger spectroscopy
journal, January 2014

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
journal, May 2016

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations
journal, September 2019

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption
journal, June 2017

Tunable isolated attosecond X-ray pulses with gigawatt peak power from a free-electron laser
journal, December 2019

Hetero-site-specific X-ray pump-probe spectroscopy for femtosecond intramolecular dynamics
journal, May 2016

Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
journal, January 2020

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics
journal, October 2016

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods
journal, January 2019

Observing pre-edge $K$ -shell resonances in Kr, Xe, and ${XeF}_{2}$
journal, August 2019

Exact two-component Hamiltonians revisited
journal, July 2009

Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
journal, September 2019

A compact X-ray free-electron laser emitting in the sub-ångström region
journal, June 2012

Fresh-slice multicolour X-ray free-electron lasers
journal, October 2016

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory
journal, September 2019

Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation
journal, February 2018

First lasing and operation of an ångstrom-wavelength free-electron laser
journal, August 2010

Bright Coherent Ultrahigh Harmonics in the keV X-ray Regime from Mid-Infrared Femtosecond Lasers
journal, June 2012

Experimental demonstration of a single-spike hard-X-ray free-electron laser starting from noise
journal, October 2017

A new approach to approximate equation-of-motion coupled cluster with triple excitations
journal, September 2016

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

Chemical shifts in X-ray and photo-electron spectroscopy: a historical review
journal, July 2004

X-ray linear and non-linear spectroscopy of the ESCA molecule
journal, September 2019

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy
journal, August 2015

Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory
journal, May 2013

Extending Quantum Chemistry of Bound States to Electronic Resonances
journal, May 2017

Many-body theory of core holes
journal, July 1980

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
journal, August 2019

Femtosecond electronic response of atoms to ultra-intense X-rays
journal, July 2010

Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations
journal, November 2001

Recent advances in ultrafast X-ray sources
journal, April 2019

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
journal, February 2015

A MHz-repetition-rate hard X-ray free-electron laser driven by a superconducting linear accelerator
journal, May 2020

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
journal, June 2017

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
journal, December 2019

Construction and Commissioning of PAL-XFEL Facility
journal, May 2017

Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements
journal, July 2019

EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies
journal, May 2020

Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime
journal, April 2013

Vibronic Couplings in the C 1s → n sσ _g Rydberg Excited States of CO ₂
journal, January 1996

Electron-Withdrawing Effects in the Photodissociation of CH ₂ ICl To Form CH ₂ Cl Radical, Simultaneously Viewed Through the Carbon K and Chlorine L _2,3 X-ray Edges
journal, September 2018

High-resolution inner-shell spectroscopies of free atoms and molecules using soft-x-ray beamlines at the third-generation synchrotron radiation sources
journal, February 2003

High-intensity double-pulse X-ray free-electron laser
journal, March 2015

Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water
journal, July 2012

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples
journal, June 2019

EPICEA: Probing High-Energy Electron Emission In The Molecular Frame
journal, April 2014