Publications

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Tenorio, Bruno Nunes Cabral ; Pedersen, Jacob ; Barbatti, Mario ; Decleva, Piero ; Coriani, Sonia
in: The Journal of Physical Chemistry Part A, vol: 128, issue: 1, pages: 107-117

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jpca.3c06386

Eremane, viscidane and isozizaene diterpenoids from the leaves of Eremophila rigida and their absolute configurations

Liang, Chao ; Ndi, Chi ; Semple, Susan J. ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 219

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.phytochem.2024.113972

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures

Yuan, Xiang ; Halbert, Loïc ; Pototschnig, Johann Valentin ; Papadopoulos, Anastasios ; Coriani, Sonia ; Visscher, Lucas ; Pereira Gomes, André Severo
in: Journal of Chemical Theory and Computation, vol: 20, pages: 677-694

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jctc.3c00812

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Andersen, Josefine H. ; Hättig, Christof ; Coriani, Sonia ; Štěpánek, Petr
in: Physical Chemistry Chemical Physics, vol: 26, pages: 9179–9196

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1039/d3cp02547k

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Fitzpatrick, Aaron ; Talarico, Walter N. ; Jensen, Phillip W.K. ; Sauer, Stephan P.A. ; Coriani, Sonia ; Knecht, Stefan ; Kongsted, Jacob
in: Journal of Chemical Physics, vol: 160, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1063/5.0190594

Tiresia: a code for molecular electronic continuum states and photoionization

Toffoli, Daniele ; Coriani, Sonia ; Stener, Mauro ; Decleva, Piero
in: Computer Physics Communications, vol: 297

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.cpc.2023.109038

A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1063/4.0000183

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, vol: 86, issue: 4, pages: 694–709

Type: Journal article (Peer reviewed)

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

Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Pedersen, Jacob ; Decleva, Piero ; Coriani, Sonia ; Tenorio, Bruno Nunes Cabral
in: Journal of Chemical Physics, vol: 159

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1063/5.0156612

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

Andersen, Josefine H. ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5977−5987

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jctc.3c00536

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

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

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

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

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

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

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

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

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

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

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

Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order

Fedotov, Daniil A. ; Scott, Mikael ; Scheurer, Maximilian ; Rehn, Dirk R. ; Dreuw, Andreas ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 157, issue: 17

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1063/5.0123030

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Moitra, Torsha ; Paul, Alexander C. ; Decleva, Piero ; Koch, Henrik ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/D1CP04695K

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center

Tenorio, Bruno Nunes Cabral ; Voß, Torben Arne ; Bokarev, Sergey I. ; Decleva, Piero ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 7, pages: 4387-4407

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jctc.2c00252

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

Tenorio, Bruno Nunes Cabral ; Ponzi, Aurora ; Coriani, Sonia ; Decleva, Piero
in: Molecules, vol: 27, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.3390/molecules27041203

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes

Andersen, Josefine H. ; Nanda, Kaushik D. ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 3, pages: 1748–1764

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jctc.1c00937

Serrulatane diterpenoids from the leaves of Eremophila glabra and their potential as antihyperglycemic drug leads

Petersen, Malene J. ; Liang, Chao ; Kjaerulff, Louise ; Ndi, Chi ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 196

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.phytochem.2021.113072

Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory

Skeidsvoll, Andreas S. ; Moitra, Torsha ; Balbi, Alice ; Paul, Alexander C. ; Coriani, Sonia ; Koch, Henrik
in: Physical Review A, vol: 105, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1103/PhysRevA.105.023103

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

Tsuru, Shota ; Vidal, Marta Lopez ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Structural Dynamics, vol: 8, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/4.0000070

Capturing Correlation Effects on Photoionization Dynamics

Moitra, Torsha ; Coriani, Sonia ; Decleva, Piero
in: Journal of Chemical Theory and Computation, vol: 17, issue: 8, pages: 5064-5079

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jctc.1c00303

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

Fedotov, Daniil ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Physics, vol: 154, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/5.0042759

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Scott, Mikael ; Rehn, Dirk R. ; Coriani, Sonia ; Norman, Patrick ; Dreuw, Andreas
in: Journal of Chemical Physics, vol: 154, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/5.0038315

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Fedotov, Daniil A ; Paul, Alexander C ; Posocco, Paolo ; Santoro, Fabrizio ; Garavelli, Marco ; Koch, Henrik ; Coriani, Sonia ; Improta, Roberto
in: Journal of Chemical Theory and Computation, vol: 17, issue: 3, pages: 1638–1652

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jctc.0c01150

Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Moitra, Torsha ; Coriani, Sonia ; Cabral Tenorio, Bruno Nunes
in: Molecular Physics, vol: 119, issue: 21-22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1080/00268976.2021.1980235

Insights on the site-selective fragmentation of CF₂Cl₂ and CH₂Cl₂ at the chlorine K-edge from ab initio calculations

Tenorio, Bruno Nunes Cabral ; Oliveira, Ricardo R. ; Coriani, Sonia
in: Chemical Physics, vol: 548

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1016/j.chemphys.2021.111226

Magnetic Circular Dichroism of Naphthalene Derivatives

Ghidinelli, S. ; Longhi, G. ; Abbate, S ; Hättig, C ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 125, issue: 1, pages: 243–250

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jpca.0c09669

Multi-reference approach to the computation of double core-hole spectra

Tenorio, Bruno Nunes Cabral ; Decleva, Piero ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 155, issue: 13

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/5.0062130

NEXAFS and MS-AES spectroscopy of the C 1s and Cl 2p excitation and ionization of chlorobenzene

Coutinho, Lúcia H. ; Ribeiro, Fabio de A. ; Tenorio, Bruno N. C. ; Coriani, Sonia ; Dos Santos, Antonio C. F. ; Nicolas, Christophe ; Milosavljevic, Aleksandar R. ; Bozek, John D. ; Wolff, Wania
in: Physical Chemistry Chemical Physics, vol: 23, issue: 48, pages: 27484-27497

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1039/d1cp03121j

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

Reinholdt, Peter ; Vidal, Marta L. ; Kongsted, Jacob ; Iannuzzi, Marcella ; Coriani, Sonia ; Odelius, Michael
in: Journal of Physical Chemistry Letters, vol: 12, pages: 8865-8871

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jpclett.1c02031

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

Halbert, Loïc ; Vidal, Marta Lopez ; Shee, Avijit ; Coriani, Sonia ; Severo Pereira Gomes, André
in: Journal of Chemical Theory and Computation, vol: 7, issue: 6, pages: 3583-3598

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jctc.0c01203

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, Evgeny ; Gilbert, Andrew T. B. ; Feng, Xintian ; Lee, Joonho ; Mao, Yuezhi ; Mardirossian, Narbe ; Pokhilko, Pavel ; White, Alec F. ; Coons, Marc P. ; Dempwolff, Adrian L. ; Gan, Zhengting ; Hait, Diptarka ; Horn, Paul R. ; Jacobson, Leif D. ; Kaliman, Ilya ; Kussmann, Jörg ; Lange, Adrian W. ; Lao, Ka Un ; Levine, Daniel S. ; Liu, Jie ; McKenzie, Simon C. ; Morrison, Adrian F. ; Nanda, Kaushik D. ; Plasser, Felix ; Rehn, Dirk R. ; Vidal, Marta L. ; You, Zhi-Qiang ; Zhu, Ying ; Alam, Bushra ; Albrecht, Benjamin J. ; Aldossary, Abdulrahman ; Alguire, Ethan ; Andersen, Josefine H. ; Athavale, Vishikh ; Barton, Dennis ; Begam, Khadiza ; Behn, Andrew ; Bellonzi, Nicole ; Bernard, Yves A. ; Berquist, Eric J. ; Burton, Hugh G. A. ; Carreras, Abel ; Carter-Fenk, Kevin ; Chakraborty, Romit ; Chien, Alan D. ; Closser, Kristina D. ; Cofer-Shabica, Vale ; Dasgupta, Saswata ; de Wergifosse, Marc ; Deng, Jia ; Diedenhofen, Michael ; Do, Hainam ; Ehlert, Sebastian ; Fang, Po-Tung ; Fatehi, Shervin ; Feng, Qingguo ; Friedhoff, Triet ; Gayvert, James ; Ge, Qinghui ; Gidofalvi, Gergely ; Goldey, Matthew ; Gomes, Joe ; González-Espinoza, Cristina E. ; Gulania, Sahil ; Gunina, Anastasia O. ; Hanson-Heine, Magnus W. D. ; Harbach, Phillip H. P. ; Hauser, Andreas ; Herbst, Michael F. ; Hernández Vera, Mario ; Hodecker, Manuel ; Holden, Zachary C. ; Houck, Shannon ; Huang, Xunkun ; Hui, Kerwin ; Huynh, Bang C. ; Ivanov, Maxim ; Jász, Ádám ; Ji, Hyunjun ; Jiang, Hanjie ; Kaduk, Benjamin ; Kähler, Sven ; Khistyaev, Kirill ; Kim, Jaehoon ; Kis, Gergely ; Klunzinger, Phil ; Koczor-Benda, Zsuzsanna ; Koh, Joong Hoon ; Kosenkov, Dimitri ; Koulias, Laura ; Kowalczyk, Tim ; Krauter, Caroline M. ; Kue, Karl ; Kunitsa, Alexander ; Kus, Thomas ; Ladjánszki, István ; Landau, Arie ; Lawler, Keith V. ; Lefrancois, Daniel ; Lehtola, Susi ; Li, Run R. ; Li, Yi-Pei ; Liang, Jiashu ; Liebenthal, Marcus ; Lin, Hung-Hsuan ; Lin, You-Sheng ; Liu, Fenglai ; Liu, Kuan-Yu ; Loipersberger, Matthias ; Luenser, Arne ; Manjanath, Aaditya ; Manohar, Prashant ; Mansoor, Erum ; Manzer, Sam F. ; Mao, Shan-Ping ; Marenich, Aleksandr V. ; Markovich, Thomas ; Mason, Stephen ; Maurer, Simon A. ; McLaughlin, Peter F. ; Menger, Maximilian F. S. J. ; Mewes, Jan-Michael ; Mewes, Stefanie A. ; Morgante, Pierpaolo ; Mullinax, J. Wayne ; Oosterbaan, Katherine J. ; Paran, Garrette ; Paul, Alexander C. ; Paul, Suranjan K. ; Pavošević, Fabijan ; Pei, Zheng ; Prager, Stefan ; Proynov, Emil I. ; Rák, Ádám ; Ramos-Cordoba, Eloy ; Rana, Bhaskar ; Rask, Alan E. ; Rettig, Adam ; Richard, Ryan M. ; Rob, Fazle ; Rossomme, Elliot ; Scheele, Tarek ; Scheurer, Maximilian ; Schneider, Matthias ; Sergueev, Nickolai ; Sharada, Shaama M. ; Skomorowski, Wojciech ; Small, David W. ; Stein, Christopher J. ; Su, Yu-Chuan ; Sundstrom, Eric J. ; Tao, Zhen ; Thirman, Jonathan ; Tornai, Gábor J. ; Tsuchimochi, Takashi ; Tubman, Norm M. ; Veccham, Srimukh Prasad ; Vydrov, Oleg ; Wenzel, Jan ; Witte, Jon ; Yamada, Atsushi ; Yao, Kun ; Yeganeh, Sina ; Yost, Shane R. ; Zech, Alexander ; Zhang, Igor Ying ; Zhang, Xing ; Zhang, Yu ; Zuev, Dmitry ; Aspuru-Guzik, Alán ; Bell, Alexis T. ; Besley, Nicholas A. ; Bravaya, Ksenia B. ; Brooks, Bernard R. ; Casanova, David ; Chai, Jeng-Da ; Coriani, Sonia ; Cramer, Christopher J. ; Cserey, György ; DePrince, A. Eugene ; DiStasio, Robert A. ; Dreuw, Andreas ; Dunietz, Barry D. ; Furlani, Thomas R. ; Goddard, William A. ; Hammes-Schiffer, Sharon ; Head-Gordon, Teresa ; Hehre, Warren J. ; Hsu, Chao-Ping ; Jagau, Thomas-C ; Jung, Yousung ; Klamt, Andreas ; Kong, Jing ; Lambrecht, Daniel S. ; Liang, WanZhen ; Mayhall, Nicholas J. ; McCurdy, C. William ; Neaton, Jeffrey B. ; Ochsenfeld, Christian ; Parkhill, John A. ; Peverati, Roberto ; Rassolov, Vitaly A. ; Shao, Yihan ; Slipchenko, Lyudmila V. ; Stauch, Tim ; Steele, Ryan P. ; Subotnik, Joseph E. ; Thom, Alex J. W. ; Tkatchenko, Alexandre ; Truhlar, Donald G. ; Van Voorhis, Troy ; Wesolowski, Tomasz A. ; Whaley, K. Birgitta ; Woodcock, H. Lee ; Zimmerman, Paul M. ; Faraji, Shirin ; Gill, Peter M. W. ; Head-Gordon, Martin ; Herbert, John M. ; Krylov, Anna I.
in: Journal of Chemical Physics, vol: 155, issue: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/5.0055522

Taxonomy Driven Discovery of Polyketides from Aspergillus californicus

Guo, Yaojie ; Ding, Ling ; Ghidinelli, Simone ; Gotfredsen, Charlotte Held ; de la Cruz, Mercedes ; Mackenzie, Thomas A. ; Ramos, Maria C. ; Sánchez, Pilar ; Vicente, Francisca ; Genilloud, Olga ; Coriani, Sonia ; Larsen, René W. ; Frisvad, Jens C. ; Larsen, Thomas O.
in: Journal of Natural Products, vol: 84, issue: 4, pages: 979-985

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jnatprod.0c00866

Transient resonant Auger-Meitner spectra of photoexcited thymine

Wolf, Thomas J A ; Paul, Alexander C ; Folkestad, Sarai D ; Myhre, Rolf H ; Cryan, James P ; Berrah, Nora ; Bucksbaum, Phil H ; Coriani, Sonia ; Coslovich, Giacomo ; Feifel, Raimund ; Martinez, Todd J ; Moeller, Stefan P ; Mucke, Melanie ; Obaid, Razib ; Plekan, Oksana ; Squibb, Richard J ; Koch, Henrik ; Gühr, Markus
in: Faraday Discussions, vol: 228, pages: 555-570

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1039/d0fd00112k

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

Fransson, Thomas ; Brumboiu, Iulia E ; Vidal, Marta Lopez ; Norman, Patrick ; Coriani, Sonia ; Dreuw, Andreas
in: Journal of Chemical Theory and Computation, vol: 17, issue: 3, pages: 1618–1637

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jctc.0c01082

X-ray transient absorption reveals the ¹A_u (nπ*) state of pyrazine in electronic relaxation

Scutelnic, Valeriu ; Tsuru, Shota ; Pápai, Mátyás ; Yang, Zheyue ; Epshtein, Michael ; Xue, Tian ; Haugen, Eric ; Kobayashi, Yuki ; Krylov, Anna I. ; Møller, Klaus B. ; Coriani, Sonia ; Leone, Stephen R.
in: Nature Communications, vol: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1038/s41467-021-25045-0

Accurate Description of Photoionization Dynamical Parameters

Moitra, Torsha ; Ponzi, Aurora ; Koch, Henrik ; Coriani, Sonia ; Decleva, Piero
in: The Journal of Physical Chemistry Letters, vol: 11, issue: 13, pages: 5330-5337

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1021/acs.jpclett.0c01337

Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Faber, Rasmus ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, issue: 5, pages: 2642-2647

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/c9cp03696b

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

Vidal, Marta Lopez ; Krylov, Anna I ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, issue: 6, pages: 3744-3747

Type: Comment/debate (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/d0cp90012e

Dalton Project

Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus ; Hedegård, Erik D ; Di Remigio, Roberto ; List, Nanna H ; Faber, Rasmus ; Cabral Tenorio, Bruno Nunes ; Bast, Radovan ; Pedersen, Thomas Bondo ; Rinkevicius, Zilvinas ; Sauer, Stephan P A ; Mikkelsen, Kurt V ; Kongsted, Jacob ; Coriani, Sonia ; Ruud, Kenneth ; Helgaker, Trygve ; Jensen, Hans Jørgen Aa ; Norman, Patrick
in: The Journal of Chemical Physics, vol: 152, issue: 21

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/1.5144298

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

Vidal, Marta L. ; Krylov, Anna I. ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, pages: 2693-2703

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/c9cp03695d

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

Vidal, Marta Lopez ; Pokhilko, Pavel ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Physical Chemistry Letters, vol: 11, pages: 8314-8321

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1021/acs.jpclett.0c02027

e^T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Folkestad, Sarai D. ; Kjønstad, Eirik F. ; Myhre, Rolf H. ; Andersen, Josefine Hvarregaard ; Balbi, Alice ; Coriani, Sonia ; Giovannini, Tommaso ; Goletto, Linda ; Haugland, Tor S. ; Hutcheson, Anders ; Høyvik, Ida-Marie ; Moitra, Torsha ; Paul, Alexander C. ; Scavino, Marco ; Skeidsvoll, Andreas S. ; Tveten, Åsmund H. ; Koch, Henrik
in: Journal of Chemical Physics, vol: 152, issue: 18

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/5.0004713

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

Nanda, Kaushik D ; Vidal, Marta L. ; Faber, Rasmus ; Coriani, Sonia ; Krylov, Anna I.
in: Physical Chemistry Chemical Physics, vol: 22, issue: 5, pages: 2629-2641

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/c9cp03688a

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

Vidal, Marta Lopez ; Epshtein, Michael ; Scutelnic, Valeriu ; Yang, Zheyue ; Xue, Tian ; Leone, Stephen R ; Krylov, Anna I ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 124, issue: 46, pages: 9532–9541

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1021/acs.jpca.0c08732

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

Faber, Rasmus ; Ghidinelli, Simone ; Hättig, C. ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 153, issue: 11

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/5.0013398

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

Sarangi, Ronit ; Vidal, Marta L. ; Coriani, Sonia ; Krylov, Anna I.
in: Molecular Physics, vol: 118, issue: 19-20

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1080/00268976.2020.1769872

Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical

Kjellsson, L ; Nanda, K D ; Rubensson, J-E ; Doumy, G ; Southworth, S H ; Ho, P J ; March, A M ; Al Haddad, A ; Kumagai, Y ; Tu, M-F ; Schaller, R D ; Debnath, T ; Bin Mohd Yusof, M S ; Arnold, C ; Schlotter, W F ; Moeller, S ; Coslovich, G ; Koralek, J D ; Minitti, M P ; Vidal, Marta Lopez ; Simon, M ; Santra, R ; Loh, Z-H ; Coriani, Sonia ; Krylov, A I ; Young, L
in: Physical Review Letters, vol: 124, issue: 23

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1103/PhysRevLett.124.236001

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography

Li, Tuo ; Ma, Xue ; Fedotov, Daniil ; Kjærulff, Louise ; Frydenvang, Karla ; Coriani, Sonia ; Hansen, Paul Robert ; Kongstad, Kenneth T ; Stærk, Dan
in: Molecules, vol: 25, issue: 7

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.3390/molecules25071706

Table-Top X-ray Spectroscopy of Benzene Radical Cation

Epshtein, Michael ; Scutelnic, Valeriu ; Yang, Zheyue ; Xue, Tian ; Vidal, Marta Lopez ; Krylov, Anna I ; Coriani, Sonia ; Leone, Stephen R
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 124, issue: 46, pages: 9524–9531

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1021/acs.jpca.0c08736

TURBOMOLE

Balasubramani, Sree Ganesh ; Chen, Guo P ; Coriani, Sonia ; Diedenhofen, Michael ; Frank, Marius S ; Franzke, Yannick J ; Furche, Filipp ; Grotjahn, Robin ; Harding, Michael E ; Hättig, Christof ; Hellweg, Arnim ; Helmich-Paris, Benjamin ; Holzer, Christof ; Huniar, Uwe ; Kaupp, Martin ; Marefat Khah, Alireza ; Karbalaei Khani, Sarah ; Müller, Thomas ; Mack, Fabian ; Nguyen, Brian D ; Parker, Shane M ; Perlt, Eva ; Rappoport, Dmitrij ; Reiter, Kevin ; Roy, Saswata ; Rückert, Matthias ; Schmitz, Gunnar ; Sierka, Marek ; Tapavicza, Enrico ; Tew, David P ; van Wüllen, Christoph ; Voora, Vamsee K ; Weigend, Florian ; Wodyński, Artur ; Yu, Jason M
in: The Journal of Chemical Physics, vol: 152, issue: 18

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/5.0004635

Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations

Moitra, Torsha ; Madsen, Diana ; Christiansen, Ove ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 153, issue: 23

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/5.0030202

An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets

Carbone, Johanna P. ; Cheng, Lan ; Myhre, Rolf H. ; Matthews, Devin ; Koch, Henrik ; Coriani, Sonia
part of: Advances in Quantum Chemistry, pages: 241-261, 2019

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1016/bs.aiq.2019.05.005

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

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

Frati, Federica ; De Groot, Frank ; Cerezo, Javier ; Santoro, Fabrizio ; Cheng, Lan ; Faber, Rasmus ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5097650

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Cabral Tenorio, Bruno Nunes ; Chaer Nascimento, Marco Antonio ; Rocha, Alexandre Braga ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 18

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5125125

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

Tenorio, Bruno Nunes Cabral ; Moitra, Torsha ; Nascimento, Marco Antonio Chaer ; Rocha, Alexandre Braga ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 150, issue: 22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5096777

New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states

Lopez Vidal, Marta ; Feng, Xintian ; Epifanovsky, Evgeny ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 5, pages: 3117-3133

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jctc.9b00039

Picosecond timescale tracking of pentacene triplet excitons with chemical sensitivity

Costantini, R. ; Faber, Rasmus ; Cossaro, A. ; Floreano, L. ; Verdini, A. ; Hättig, C. ; Morgante, A. ; Coriani, Sonia ; Dell'Angela, M.
in: Communications Physics, vol: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1038/s42005-019-0157-1

Probing local and ultrafast spectroscopies by coupled cluster methods

Coriani, Sonia
part of: Proceedings of the 256th ACS National Meeting, 2019
Presented at: 256th ACS National Meeting and Exposition

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published | Year: 2019

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

Revealing molecular secrets by theoretical beamlines

Coriani, Sonia ; Lopez Vidal, Marta ; Moitra, Torsha ; Fedotov, Daniil ; Faber, Rasmus
Presented at: 9th Molecular Quantum Mechanics Conference

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2019

Spatial localization in nuclear spin-induced circular dichroism – a quadratic response function analysis

Štěpánek, Petr ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 21, issue: 33, pages: 18082-18091

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1039/C9CP01716J

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

Faber, Rasmus ; Kjønstad, Eirik F. ; Koch, Henrik ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 14

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5112164

The absorption spectrum of guanine based radicals: a comparative computational analysis

Martínez Fernández, Lara ; Cerezo, Javier ; Asha, Haritha ; Santoro, Fabrizio ; Coriani, Sonia ; Improta, Roberto
in: ChemPhotoChem, vol: 3, issue: 9, pages: 846-855

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1002/cptc.201900107

The intriguing case of the one-photon and two-photon absorption of a prototypical symmetric squaraine: comparison of TDDFT and wave-function methods

Avila Ferrer, Francisco J. ; Angeli, Celestino ; Cerezo, Javier ; Coriani, Sonia ; Ferretti, Alessandro ; Santoro, Fabrizio
in: ChemPhotoChem, vol: 3, issue: 9, pages: 778-793

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1002/cptc.201900121

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

Tsuru, Shota ; Vidal, Marta L. ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5115154

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

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

Myhre, Rolf H. ; Coriani, Sonia ; Koch, Henrik
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 123, issue: 45, pages: 9701-9711

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jpca.9b06590

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

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: Abstract of Papers of the American Chemical Society, vol: 255

Type: Conference abstract in journal (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

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

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

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

Martínez-Fernández , L. ; Fahleson, Tobias ; Norman, Patrick ; Santoro, Fabrizio ; Coriani, Sonia ; Improta, Roberto
in: Photochemical & Photobiological Sciences, vol: 16, issue: 9, pages: 1415-1423

Type: Journal article (Peer reviewed)

Status: Published | Year: 2017 | DOI: https://doi.org/10.1039/c7pp00105c

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

Wolf, T. J. A. ; Myhre, Rolf H. ; Cryan, J. P. ; Coriani, Sonia ; Squibb, R. J. ; Battistoni, A. ; Berrah, N. ; Bostedt, C. ; Bucksbaum, P. ; Coslovich, G. ; Feifel, R. ; Gaffney, K. J. ; Grilj, J. ; Martinez, T. J. ; Miyabe, S. ; Moeller, S. P. ; Mucke, M. ; Natan, A. ; Obaid, R. ; Osipov, T. ; Plekan, O. ; Wang, S. ; Koch, H. ; Güehr, M.
in: Nature Communications, vol: 8, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2017 | DOI: https://doi.org/10.1038/s41467-017-00069-7

Relation between molecular electronic structure and nuclear spin-induced circular dichroism

Štěpánek, Petr ; Coriani, Sonia ; Sundholm, Dage ; Ovchinnikov, Vasily A. ; Vaara, Juha
in: Scientific Reports, vol: 7

Type: Journal article (Peer reviewed)

Status: Published | Year: 2017 | DOI: https://doi.org/10.1038/srep46617

Zeeman effect in sulfur monoxide: a tool to probe magnetic fields in star forming regions

Cazzoli, Gabriele ; Lattanzi, Valerio ; Coriani, Sonia ; Gauss, Jürgen ; Codella, Claudio ; Ramos, Andrés Asensio ; Cernicharo, José ; Puzzarini, Cristina
in: Astronomy and Astrophysics, vol: 605

Type: Journal article (Peer reviewed)

Status: Published | Year: 2017 | DOI: https://doi.org/10.1051/0004-6361/201730858

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

Cukras, Janusz ; Kauczor, Joanna ; Norman, Patrick ; Rizzo, Antonio ; Rikken, Geert L. J. A. ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 18, pages: 13267-13279

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1039/c6cp01465h

A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

Holland, D. M. P. ; Shaw, D. A. ; Stener, M. ; Decleva, P. ; Coriani, Sonia
in: Chemical Physics, vol: 477, pages: 96-104

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1016/j.chemphys.2016.07.019

Coupled Cluster Study of Photoionization and Photodetachment Cross Sections

Cabral Tenorio, Bruno Nunes ; Chaer Nascimento, Marco Antonio ; Coriani, Sonia ; Rocha, Alexandre Braga
in: Journal of Chemical Theory and Computation, vol: 12, issue: 9, pages: 4440-4459

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jctc.6b00524

Erratum:

Coriani, Sonia ; Koch, Henrik
in: Journal of Chemical Physics, vol: 145

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1063/1.4964714

Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach

Fiedler, Benjamin ; Coriani, Sonia ; Friedrich, Joachim
in: Journal of Chemical Theory and Computation, vol: 12, issue: 7, pages: 3040-3052

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jctc.6b00076

Molecular response properties in equation of motion coupled cluster theory

Coriani, Sonia ; Pawlowski, Filip ; Olsen, Jeppe ; Jørgensen, Poul
in: Journal of Chemical Physics, vol: 144, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1063/1.4939183

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

Myhre, Rolf H. ; Coriani, Sonia ; Koch, Henrik
in: Journal of Chemical Theory and Computation, vol: 12, issue: 6, pages: 2633-2643

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jctc.6b00216

Requirements of first-principles calculations of X-ray absorption spectra of liquid water

Fransson, Thomas ; Zhovtobriukh, Iurii ; Coriani, Sonia ; Wikfeldt, Kjartan T. ; Norman, Patrick ; Pettersson, Lars G M
in: Physical Chemistry Chemical Physics, vol: 18, issue: 1, pages: 566-583

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1039/c5cp03919c

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