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Table-Top X‑ray Spectroscopy of Benzene Radical Cation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (46), p.9524-9531

2020

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Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X‑ray Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (46), p.9532-9541

2020

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New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3117-3133

2019

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

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (5), p.2693-273

2020

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On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

Molecular physics, 2020-10, Vol.118 (19-20)

2020

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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Structural dynamics (Melville, N.Y.), 2021-03, Vol.8 (2), p.024101-024101

2021

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XABOOM: An X‑ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π Transitions

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1618-1637

2021

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Equation-of-Motion Coupled-Cluster Theory to Model L‑Edge X‑ray Absorption and Photoelectron Spectra

The journal of physical chemistry letters, 2020-10, Vol.11 (19), p.8314-8321

2020

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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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

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (5), p.2629-2641

2020

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Nitrogen K‑Edge X‑ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

The journal of physical chemistry letters, 2021-09, Vol.12 (36), p.8865-8871

2021

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Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204119-204119

2022

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Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3583-3598

2021

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

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (6), p.3744-3747

2020

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Correction: 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

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (31), p.17749-17749

2020

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XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s -> pi Transitions

Journal of chemical theory and computation, 2021, Vol.17 (3), p.1618

2021

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Time-resolved near-edge X-ray absorption fine structure of pyrazine fromelectronic structure and nuclear wave packet dynamics simulations

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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Table-Top X-ray Spectroscopy of Benzene Radical Cation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (46)

2020

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The Interferon-induced transmembrane protein 3 gene (IFITM3) rs12252 C variant is associated with COVID-19

Cytokine (Philadelphia, Pa.), 2021-01, Vol.137, p.155354-155354, Article 155354

2021

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Evolution of reproductive structures for in‐flight mating in thynnine wasps (Hymenoptera: Thynnidae: Thynninae)

Journal of evolutionary biology, 2021-09, Vol.34 (9), p.1406-1422

2021

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AMPK activation promotes lipid droplet dispersion on detyrosinated microtubules to increase mitochondrial fatty acid oxidation

Nature communications, 2015-05, Vol.6 (1), p.7176-7176, Article 7176

2015

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Functional imaging of the developing brain with wearable high-density diffuse optical tomography: A new benchmark for infant neuroimaging outside the scanner environment

NeuroImage (Orlando, Fla.), 2021-01, Vol.225, p.117490-117490, Article 117490

2021

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Table-Top X‑ray Spectroscopy of Benzene Radical Cation

Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X‑ray Spectroscopy

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

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

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

XABOOM: An X‑ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π Transitions

Equation-of-Motion Coupled-Cluster Theory to Model L‑Edge X‑ray Absorption and Photoelectron Spectra

The DIRAC code for relativistic molecular calculations

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

Nitrogen K‑Edge X‑ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian

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

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

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

Correction: 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

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s -> pi Transitions

Time-resolved near-edge X-ray absorption fine structure of pyrazine fromelectronic structure and nuclear wave packet dynamics simulations

Table-Top X-ray Spectroscopy of Benzene Radical Cation

The Interferon-induced transmembrane protein 3 gene (IFITM3) rs12252 C variant is associated with COVID-19

Evolution of reproductive structures for in‐flight mating in thynnine wasps (Hymenoptera: Thynnidae: Thynninae)

Seroprevalence of antibodies against SARS-CoV-2 among health care workers in a large Spanish reference hospital

AMPK activation promotes lipid droplet dispersion on detyrosinated microtubules to increase mitochondrial fatty acid oxidation

Functional imaging of the developing brain with wearable high-density diffuse optical tomography: A new benchmark for infant neuroimaging outside the scanner environment

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