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ALL Article in Journal (122) Academic Dissertation (0) Book (2) Conference (3) Report (0) MISC (0) PATENT (0) Peer Reviewed (129)
2023
 

Electronic Characterization of Glycolaldehyde

Folkestad, Sarai Dery ; Paul, Alexander C. ; Ponzi, Aurora ; Grazioli, Cesare ; Coreno, Marcello ; de Simone, Monica ; Koch, Henrik ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 127, issue: 50, pages: 10621-10631

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpca.3c06703

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Identification of new PTP1B-inhibiting decipiene diterpenoid esters from Eremophila clarkei by high-resolution PTP1B inhibition profiling, enzyme kinetics analysis, and molecular docking

Liang, Chao ; Zang, Jie ; Ndi, Chi ; Semple, Susan J. ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Bioorganic Chemistry, vol: 139

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.bioorg.2023.106744

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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, vol: 127, issue: 7, pages: 1775–1793

Type: Journal article (Peer reviewed)

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

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Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

Summa, F. F. ; Andersen, J. H. ; Lazzeretti, P. ; Sauer, S. P.A. ; Monaco, G. ; Coriani, S. ; Zanasi, R.
in: Journal of Chemical Theory and Computation, vol: 19, issue: 20, pages: 7242-7259

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00753

 

Orthogonal Reversed-Phase C18 and Pentafluorophenyl HPLC Separation for Phytochemical Profiling of Serrulatanes in Eremophila denticulata

Zhao, Yong ; Li, Tuo ; Kjaerulff, Louise ; Venter, Henrietta ; Coriani, Sonia ; Møller, Birger Lindberg ; Semple, Susan ; Staerk, Dan
in: Journal of Natural Products, vol: 86, pages: 2638−2650

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jnatprod.3c00655

 

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

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The OpenMolcas Web

Li Manni, Giovanni ; Fdez. Galván, Ignacio ; Alavi, Ali ; Aleotti, Flavia ; Aquilante, Francesco ; Autschbach, Jochen ; Avagliano, Davide ; Baiardi, Alberto ; Bao, Jie J. ; Battaglia, Stefano ; Birnoschi, Letitia ; Blanco-González, Alejandro ; Bokarev, Sergey I. ; Broer, Ria ; Cacciari, Roberto ; Calio, Paul B. ; Carlson, Rebecca K. ; Carvalho Couto, Rafael ; Cerdán, Luis ; Chibotaru, Liviu F. ; Chilton, Nicholas F. ; Church, Jonathan Richard ; Conti, Irene ; Coriani, Sonia ; Cuéllar-Zuquin, Juliana ; Daoud, Razan E. ; Dattani, Nike ; Decleva, Piero ; de Graaf, Coen ; Delcey, Mickaël G. ; De Vico, Luca ; Dobrautz, Werner ; Dong, Sijia S. ; Feng, Rulin ; Ferré, Nicolas ; Filatov(Gulak), Michael ; Gagliardi, Laura ; Garavelli, Marco ; González, Leticia ; Guan, Yafu ; Guo, Meiyuan ; Hennefarth, Matthew R. ; Hermes, Matthew R. ; Hoyer, Chad E. ; Huix-Rotllant, Miquel ; Jaiswal, Vishal Kumar ; Kaiser, Andy ; Kaliakin, Danil S. ; Khamesian, Marjan ; King, Daniel S. ; Kochetov, Vladislav ; Krośnicki, Marek ; Kumaar, Arpit Arun ; Larsson, Ernst D. ; Lehtola, Susi ; Lepetit, Marie Bernadette ; Lischka, Hans ; López Ríos, Pablo ; Lundberg, Marcus ; Ma, Dongxia ; Mai, Sebastian ; Marquetand, Philipp ; Merritt, Isabella C.D. ; Montorsi, Francesco ; Mörchen, Maximilian ; Nenov, Artur ; Nguyen, Vu Ha Anh ; Nishimoto, Yoshio ; Oakley, Meagan S. ; Olivucci, Massimo ; Oppel, Markus ; Padula, Daniele ; Pandharkar, Riddhish ; Phung, Quan Manh ; Plasser, Felix ; Raggi, Gerardo ; Rebolini, Elisa ; Reiher, Markus ; Rivalta, Ivan ; Roca-Sanjuán, Daniel ; Romig, Thies ; Safari, Arta Anushirwan ; Sánchez-Mansilla, Aitor ; Sand, Andrew M. ; Schapiro, Igor ; Scott, Thais R. ; Segarra-Martí, Javier ; Segatta, Francesco ; Sergentu, Dumitru Claudiu ; Sharma, Prachi ; Shepard, Ron ; Shu, Yinan ; Staab, Jakob K. ; Straatsma, Tjerk P. ; Sørensen, Lasse Kragh ; Tenorio, Bruno Nunes Cabral ; Truhlar, Donald G. ; Ungur, Liviu ; Vacher, Morgane ; Veryazov, Valera ; Voß, Torben Arne ; Weser, Oskar ; Wu, Dihua ; Yang, Xuchun ; Yarkony, David ; Zhou, Chen ; Zobel, J. Patrick ; Lindh, Roland
in: Journal of Chemical Theory and Computation, vol: 19, issue: 20, pages: 6933–6991

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00182

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TURBOMOLE

Franzke, Yannick J. ; Holzer, Christof ; Andersen, Josefine H. ; Begušić, Tomislav ; Bruder, Florian ; Coriani, Sonia ; Della Sala, Fabio ; Fabiano, Eduardo ; Fedotov, Daniil A. ; Fürst, Susanne ; Gillhuber, Sebastian ; Grotjahn, Robin ; Kaupp, Martin ; Kehry, Max ; Krstić, Marjan ; Mack, Fabian ; Majumdar, Sourav ; Nguyen, Brian D. ; Parker, Shane M. ; Pauly, Fabian ; Pausch, Ansgar ; Perlt, Eva ; Phun, Gabriel S. ; Rajabi, Ahmadreza ; Rappoport, Dmitrij ; Samal, Bibek ; Schrader, Tim ; Sharma, Manas ; Tapavicza, Enrico ; Treß, Robert S. ; Voora, Vamsee ; Wodyński, Artur ; Yu, Jason M. ; Zerulla, Benedikt ; Furche, Filipp ; Hättig, Christof ; Sierka, Marek ; Tew, David P. ; Weigend, Florian
in: Journal of Chemical Theory and Computation, vol: 19, issue: 20, pages: 6859–6890

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00347

2022
  PDF

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


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