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2021
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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

 

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

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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

 

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    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

 

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

Type: Journal article (Peer reviewed)

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

 

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2021     |    DOI: https://doi.org/10.1039/d0fd00112k

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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

2020
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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

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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

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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

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

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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

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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

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

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eT 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

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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

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

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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

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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

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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

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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

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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

2019
 

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

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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

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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

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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

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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

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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

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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

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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:
MQM 2019- 9th Molecular Quantum Mechanics Conference

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2019

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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

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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

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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

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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

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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

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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

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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

2018
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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

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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

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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

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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

2017
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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

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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

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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

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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

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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 & Astrophysics, vol: 605

Type: Journal article (Peer reviewed)

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

2016
 

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

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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

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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

2015
 

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption

Kaminski, Maciej ; Cukras, Janusz ; Pecul, Magdalena ; Rizzoc, Antonio ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 17, issue: 29, pages: 19079-19086

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1039/c5cp02590g

 

A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

Coriani, Sonia ; Stener, M. ; Decleva, P. ; Holland, D. M. P. ; Potts, A. W. ; Karlsson, L.
in: Chemical Physics, vol: 450, pages: 115-124

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1016/j.chemphys.2015.02.003

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Circular and linear magnetic birefringences in xenon at λ=1064 nm

Cadene, Agathe ; Fouche, Mathilde ; Rivere, Alice ; Battesti, Remy ; Coriani, Sonia ; Rizzo, Antonio ; Rizzo, Carlo
in: Journal of Chemical Physics, vol: 142, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1063/1.4916049

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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

Coriani, Sonia ; Koch, Henrik
in: Journal of Chemical Physics, vol: 143, issue: 18

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1063/1.4935712

 

TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

Fahleson, Tobias ; Kauczor, Joanna ; Norman, Patrick ; Santoro, Fabrizio ; Improta, Roberto ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 119, issue: 21, pages: 5476-5489

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/jp512468k

2014
 

A coupled-cluster study of photodetachment cross sections of closed-shell anions

Cukras, Janusz ; Decleva, Piero ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 141, issue: 17

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4900545

 

Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

Sauer, Stephan P. A. ; Ul Haq, Inam ; Sabin, John R. ; Oddershede, Jens ; Christiansen, Ove ; Coriani, Sonia
in: Molecular Physics, vol: 112, issue: 5-6, pages: 751-761

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1080/00268976.2013.858192

 

Dynamical photoionization observables of the CS molecule

Ponzi, Aurora ; Angeli, Celestino ; Cimiraglia, Renzo ; Coriani, Sonia ; Decleva, Piero
in: Journal of Chemical Physics, vol: 140, issue: 20

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4876495

 

Identifying the Hamiltonian structure in linear response theory

List, Nanna Holmgaard ; Coriani, Sonia ; Christiansen, Ove ; Kongsted, Jacob
in: Journal of Chemical Physics, vol: 140, issue: 22

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4881145

 

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

List, Nanna Holmgaard ; Coriani, Sonia ; Kongsted, Jacob ; Christiansen, Ove
in: Journal of Chemical Physics, vol: 141, issue: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4903981

 

Nuclear spin circular dichroism

Vaara, Juha ; Rizzo, Antonio ; Kauczor, Joanna ; Norman, Patrick ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 140, issue: 13

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4869849

 

Nuclear spin circular dichroism in fullerenes

Straka, Michal ; Stepanek, Petr ; Coriani, Sonia ; Vaara, Juha
in: Chemical Communications, vol: 50, issue: 96, pages: 15228-15231

Type: Journal article

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1039/c4cc07271e

 

Relative Stability of the La and Lb Excited States in Adenine and Guanine 

Santoro, Fabrizio ; Improta, Roberto ; Fahleson, Tobias ; Kauczor, Joanna ; Norman, Patrick ; Coriani, Sonia
in: Journal of Physical Chemistry Letters, vol: 5, issue: 11, pages: 1806-1811

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1021/jz500633t

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The Dalton quantum chemistry program system

Aidas, Kestutis ; Angeli, Celestino ; Bak, Keld L. ; Bakken, Vebjorn ; Bast, Radovan ; Boman, Linus ; Christiansen, Ove ; Cimiraglia, Renzo ; Coriani, Sonia ; Dahle, Pal ; Dalskov, Erik K. ; Ekstrom, Ulf ; Enevoldsen, Thomas ; Eriksen, Janus J. ; Ettenhuber, Patrick ; Fernandez, Berta ; Ferrighi, Lara ; Fliegl, Heike ; Frediani, Luca ; Hald, Kasper ; Halkier, Asger ; Hattig, Christof ; Heiberg, Hanne ; Helgaker, Trygve ; Hennum, Alf Christian ; Hettema, Hinne ; Hjertenaes, Eirik ; Host, Stinne ; Hoyvik, Ida-Marie ; Iozzi, Maria Francesca ; Jansik, Branislav ; Jensen, Hans Jorgen Aa ; Jonsson, Dan ; Jorgensen, Poul ; Kauczor, Joanna ; Kirpekar, Sheela ; Kjaergaard, Thomas ; Klopper, Wim ; Knecht, Stefan ; Kobayashi, Rika ; Koch, Henrik ; Kongsted, Jacob ; Krapp, Andreas ; Kristensen, Kasper ; Ligabue, Andrea ; Lutnaes, Ola B. ; Melo, Juan I. ; Mikkelsen, Kurt V. ; Myhre, Rolf H. ; Neiss, Christian ; Nielsen, Christian B. ; Norman, Patrick ; Olsen, Jeppe ; Olsen, Jogvan Magnus H. ; Osted, Anders ; Packer, Martin J. ; Pawlowski, Filip ; Pedersen, Thomas Bachau ; Provasi, Patricio F. ; Reine, Simen ; Rinkevicius, Zilvinas ; Ruden, Torgeir A. ; Ruud, Kenneth ; Rybkin, Vladimir V. ; Salek, Pawel ; Samson, Claire C. M. ; de Meras, Alfredo Sanchez ; Saue, Trond ; Sauer, Stephan P. A. ; Schimmelpfennig, Bernd ; Sneskov, Kristian ; Steindal, Arnfinn H. ; Sylvester-Hvid, Kristian O. ; Taylor, Peter R. ; Teale, Andrew M. ; Tellgren, Erik I. ; Tew, David P. ; Thorvaldsen, Andreas J. ; Thogersen, Lea ; Vahtras, Olav ; Watson, Mark A. ; Wilson, David J. D. ; Ziolkowski, Marcin ; Agren, Hans
in: Wiley Interdisciplinary Reviews: Computational Molecular Science , vol: 4, issue: 3, pages: 269-284

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1002/wcms.1172

2013
 

A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

Fahleson, Tobias ; Norman, Patrick ; Coriani, Sonia ; Rizzo, Antonio ; Rikken, Geert L. J. A.
in: Journal of Chemical Physics, vol: 139, issue: 19

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4830412

 

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

Fransson, Thomas ; Coriani, Sonia ; Christiansen, Ove ; Norman, Patrick
in: Journal of Chemical Physics, vol: 138, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4795835

 

Communication: Analytic gradients in the random-phase approximation

Rekkedal, Johannes ; Coriani, Sonia ; Iozzi, Maria Francesca ; Teale, Andrew M. ; Helgaker, Trygve ; Pedersen, T. B.
in: Journal of Chemical Physics, vol: 139, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4819399

 

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory

Kauczor, Joanna ; Norman, Patrick ; Christiansen, Ove ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 139, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4840275

 

On the Absolute Configuration of Chiral 1,4-Dihydropyridazines Synthesized by Organocatalysed Reactions

Lin, Na ; Forzato, Cristina ; Berti, Federico ; Felluga, Fulvia ; Nitti, Patrizia ; Pitacco, Giuliana ; Coriani, Sonia
in: Journal of Organic Chemistry, vol: 78, issue: 23, pages: 11670–11679

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jo401343y

 

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

Cukras, Janusz ; Coriani, Sonia ; Decleva, Piero ; Christiansen, Ove ; Norman, Patrick
in: Journal of Chemical Physics, vol: 139 , issue: 9

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4819126

2012
 

Ab initio calculation of magnetic circular dichroism

Kjærgaard, Thomas ; Coriani, Sonia ; Ruud, Kenneth
in: Wiley Interdisciplinary Reviews: Computational Molecular Science, vol: 2, issue: 3, pages: 443-455

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1002/wcms.1091

 

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

Coriani, Sonia ; Fransson, Thomas ; Christiansen, Ove ; Norman, Patrick
in: Journal of Chemical Theory and Computation, vol: 8, issue: 5, pages: 1616-1628

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1021/ct200919e

 

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Coriani, Sonia ; Christiansen, Ove ; Fransson, Thomas ; Norman, Patrick
in: Physical Review A - Atomic, Molecular, and Optical Physics, vol: 85, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1103/PhysRevA.85.022507

 

First-order properties and Buckingham birefringenceof N2O and OCS – A computational (re)investigation

Coriani, Sonia ; Puzzarini, Cristina ; Rizzo, Antonio
in: Molecular Physics, vol: 110, issue: 19-20, pages: 2543-2555

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1080/00268976.2012.709284

 

Range-dependent Adiabatic Connections

Teale, A. M. ; Coriani, Sonia ; Helgaker, T.
Presented at:
International conference of computational methods in sciences and engineering

Type: Paper (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1063/1.4771706

 

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Helgaker, Trygve ; Coriani, Sonia ; Jørgensen, Poul ; Kristensen, Kasper ; Olsen, Jeppe ; Ruud, Kenneth
in: Chemical Reviews, vol: 112, issue: 1, pages: 543-631

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1021/cr2002239

2011
 

Comparison of standard and damped response formulations of magnetic circular dichroism

Kjærgaard, Thomas ; Kristensen, Kasper ; Kauczor, Joanna ; Jørgensen, Poul ; Coriani, Sonia ; Thorvaldsen, Andreas J.
in: Journal of Chemical Physics, vol: 135, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1063/1.3607991

 

Dispersion interactions in density-functional theory: An adiabatic-connection analysis

Strømsheim, Marie D. ; Kumar, Naveen ; Coriani, Sonia ; Sagvolden, Espen ; Teale, Andrew M. ; Helgaker, Trygve
in: Journal of Chemical Physics, vol: 135, issue: 19

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1063/1.3660357

 

Spin flipping in ring-coupled-cluster-doubles theory

Klopper, Wim ; Teale, Andrew M. ; Coriani, Sonia ; Bondo Pedersen, Thomas ; Helgaker, Trygve
in: Chemical Physics Letters, vol: 510, issue: 1-3, pages: 147-153

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1016/j.cplett.2011.04.101

 

Variational response-function formulation of vibrational circular dichroism

Coriani, Sonia ; Thorvaldsen, Andreas J. ; Kristensen, Kasper ; Jørgensen, Poul
in: Physical Chemistry Chemical Physics, vol: 13, issue: 10, pages: 4224-4229

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1039/c0cp02230f