Sonia Coriani

Sonia Coriani

Professor

DTU CHEMISTRY
Department of Chemistry

Kemi: Faculty

Technical University of Denmark

Kemitorvet

Building 206, room 237

2800 Kgs. Lyngby

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2019
 

Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods

Liu, Junzi ; Matthews, Devin ; Coriani, Sonia ; Cheng, Lan
in: Journal of Chemical Theory and Computation, vol: 15, issue: 3, pages: 1642-1651

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01160

 

Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Faber, Rasmus ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 1, pages: 520-528

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01020

 

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: a Coupled Cluster Study in Vacuo and in Aqueous Solution

Karbalaei Khani, Sarah ; Faber, Rasmus ; Santoro, Fabrizio ; Hattig, Christof ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 2, pages: 1242-1254

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b00930

2018
  PDF

A theoretical and experimental benchmark study of core-excited states in nitrogen

Myhre, Rolf H. ; Wolf, Thomas J. A. ; Cheng, Lan ; Nandi, Saikat ; Coriani, Sonia ; Gühr, Markus ; Koch, Henrik
in: Journal of Chemical Physics, vol: 148, issue: 6

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1063/1.5011148

  PDF

Developing theoretical beamlines for local, ultrafast and magnetic-field induced spectroscopic effects

Coriani, Sonia ; Lopez Vidal, Marta ; Faber, Rasmus
Presented at:
16th International Congress of Quantum Chemistry

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2018

 

Investigations of natural and magnetically induced chirality via response theory methods

Coriani, Sonia
in: Abstracts of Papers of the American Chemical Society, vol: 255

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018

 

Modeling magnetic circular dichroism within the polarizable embedding approach

Nørby, Morten Steen ; Coriani, Sonia ; Kongsted, Jacob
in: Theoretical Chemistry Accounts, vol: 137, issue: 49

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1007/s00214-018-2220-5

  PDF

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

Hršak, Dalibor ; Nørby, Morten Steen ; Coriani, Sonia ; Kongsted, Jacob
in: Journal of Chemical Theory and Computation, vol: 14, issue: 4, pages: 2145-2154

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jctc.8b00155

 

Probing local and ultrafast spectroscopies by coupled cluster methods

Coriani, Sonia
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 256
Presented at:
256th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Accepted/In press     |    Year: 2018

2017
  PDF

Developing Theoretical “Beamlines” for Modern Experiments

Coriani, Sonia
Presented at:
The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2017