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DTU Chemistry - Sonia Coriani - Publications

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Publications

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2023
 

Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp. phyllopoda by Triple High-Resolution α-Glucosidase/PTP1B/Radical Scavenging Profiling, NMR Spectroscopy, DFT-GIAO NMR, and Electronic Circular Dichroism Calculations

Liang, Chao ; Ndi, Chi ; Kjaerulff, Louise ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Journal of Natural Products

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jnatprod.2c00692

 

New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering

Schnack-Petersen, Anna Kristina ; Moitra, Torsha ; Folkestad, Sarai Dery ; Coriani, Sonia
in: Journal of Physical Chemistry A

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpca.2c08181

 

Polypharmacology-Labeled Molecular Networking

Zhao, Yong ; Gericke, Oliver ; Li, Tuo ; Kjaerulff, Louise ; Kongstad, Kenneth T. ; Heskes, Allison Maree ; Møller, Birger Lindberg ; Jørgensen, Flemming Steen ; Venter, Henrietta ; Coriani, Sonia ; Semple, Susan J. ; Staerk, Dan
in: Analytical Chemistry, vol: 95, pages: 4381−4389

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.analchem.2c04859

 

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

Epshtein, Michael ; Tenorio, Bruno Nunes Cabral ; Vidal, Marta L. ; Scutelnic, Valeriu ; Yang, Zheyue ; Xue, Tian ; Krylov, Anna I. ; Coriani, Sonia ; Leone, Stephen R.
in: Journal of the American Chemical Society, vol: 145, issue: 6, pages: 3554-3560

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/jacs.2c12334

2022
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A Tale of Two Vectors

Zamok, Luna ; Coriani, Sonia ; Sauer, Stephan P. A.
in: Journal of Chemical Physics, vol: 156, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0071144

 

Cherry-Picking Resolvents

Andersen, Josefine H. ; Nanda, Kaushik D. ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 10, pages: 6189–6202

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1021/acs.jctc.2c00541

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Core spectroscopy of oxazole

Schnack-Petersen, Anna Kristina ; Tenorio, Bruno Nunes Cabral ; Coriani, Sonia ; Decleva, Piero ; Troß, Jan ; Ramasesha, Krupa ; Coreno, Marcello ; Totani, Roberta ; Röder, Anja
in: Journal of Chemical Physics, vol: 157, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0122088

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Disentangling the resonant Auger spectra of ozone

Tenorio, Bruno Nunes Cabral ; Møller, Klaus B. ; Decleva, Piero ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/d2cp03709b

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Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

Schnack-Petersen, Anna Kristina ; Koch, Henrik ; Coriani, Sonia ; Kjønstad, Eirik F.
in: Journal of Chemical Physics, vol: 156, issue: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0087261

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Excited state absorption of DNA bases in the gas phase and in chloroform solution

Fedotov, Daniil A. ; Paul, Alexander C. ; Koch, Henrik ; Santoro, Fabrizio ; Coriani, Sonia ; Improta, Roberto
in: Physical Chemistry Chemical Physics, vol: 24, issue: 8, pages: 4987-5000

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/d1cp04340d