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Kenneth Ruud
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Journal Articles

Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules

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Pijush Karak, Kenneth Ruud, Swapan Chakrabarti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174101 (2022)
https://doi.org/10.1063/5.0120068
Published: November 2022
View articletitled, Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules
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Includes: Supplementary data
Journal Articles

A generalized few-state model for the first hyperpolarizability

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Md Mehboob Alam, Maarten T. P. Beerepoot, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244106 (2020)
https://doi.org/10.1063/5.0010231
Published: June 2020
View articletitled, A generalized few-state model for the first hyperpolarizability
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Includes: Supplementary data
Journal Articles

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Open Access
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P. A. Sauer, Kurt V. Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa. Jensen, Patrick Norman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 214115 (2020)
https://doi.org/10.1063/1.5144298
Published: June 2020
View articletitled, Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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Journal Articles

ReSpect: Relativistic spectroscopy DFT program package

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Michal Repisky, Stanislav Komorovsky, Marius Kadek, Lukas Konecny, Ulf Ekström, Elena Malkin, Martin Kaupp, Kenneth Ruud, Olga L. Malkina, Vladimir G. Malkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184101 (2020)
https://doi.org/10.1063/5.0005094
Published: May 2020
View articletitled, ReSpect: Relativistic spectroscopy DFT program package
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Journal Articles

Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations

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Lukas Konecny, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 194112 (2019)
https://doi.org/10.1063/1.5128564
Published: November 2019
View articletitled, Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
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Includes: Supplementary data
Journal Articles

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies

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Lukas Konecny, Marius Kadek, Stanislav Komorovsky, Kenneth Ruud, Michal Repisky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 204104 (2018)
https://doi.org/10.1063/1.5051032
Published: November 2018
View articletitled, Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
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Includes: Supplementary data
Journal Articles

Channel interference in multiphoton absorption

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Md. Mehboob Alam, Maarten T. P. Beerepoot, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 244116 (2017)
https://doi.org/10.1063/1.4990438
Published: June 2017
View articletitled, Channel interference in multiphoton absorption
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Includes: Supplementary data
Journal Articles

Indirect NMR spin–spin coupling constants in diatomic alkali halides

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Michał Jaszuński, Andrej Antušek, Taye B. Demissie, Stanislav Komorovsky, Michal Repisky, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 244308 (2016)
https://doi.org/10.1063/1.4972892
Published: December 2016
View articletitled, Indirect NMR spin–spin coupling constants in diatomic alkali halides
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Journal Articles

Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X = 19F, 35Cl, 79Br and 127I)

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Taye B. Demissie, Michał Jaszuński, Stanislav Komorovsky, Michal Repisky, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 164311 (2015)
https://doi.org/10.1063/1.4934533
Published: October 2015
View articletitled, Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X = 19F, 35Cl, 79Br and 127I)
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Includes: Supplementary data
Journal Articles

Communication: The absolute shielding scales of oxygen and sulfur revisited

Free
Stanislav Komorovsky, Michal Repisky, Elena Malkin, Kenneth Ruud, Jürgen Gauss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 091102 (2015)
https://doi.org/10.1063/1.4913634
Published: March 2015
View articletitled, Communication: The absolute shielding scales of oxygen and sulfur revisited
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Journal Articles

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

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Nanna Holmgaard List, Maarten T. P. Beerepoot, Jógvan Magnus Haugaard Olsen, Bin Gao, Kenneth Ruud, Hans Jørgen Aagaard Jensen, Jacob Kongsted
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 034119 (2015)
https://doi.org/10.1063/1.4905909
Published: January 2015
View articletitled, Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone
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Includes: Supplementary data
Journal Articles

Rotational averaging of multiphoton absorption cross sections

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Daniel H. Friese, Maarten T. P. Beerepoot, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 204103 (2014)
https://doi.org/10.1063/1.4901563
Published: November 2014
View articletitled, Rotational averaging of multiphoton absorption cross sections
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Journal Articles

Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

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Magnus Ringholm, Radovan Bast, Luca Oggioni, Ulf Ekström, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 134107 (2014)
https://doi.org/10.1063/1.4896606
Published: October 2014
View articletitled, Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients
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Journal Articles

Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W

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Kenneth Ruud, Taye B. Demissie, Michał Jaszuński
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 194308 (2014)
https://doi.org/10.1063/1.4875696
Published: May 2014
View articletitled, Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W
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Journal Articles

Analytic cubic and quartic force fields using density-functional theory

Open Access
Magnus Ringholm, Dan Jonsson, Radovan Bast, Bin Gao, Andreas J. Thorvaldsen, Ulf Ekström, Trygve Helgaker, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 034103 (2014)
https://doi.org/10.1063/1.4861003
Published: January 2014
View articletitled, Analytic cubic and quartic force fields using density-functional theory
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Journal Articles

Spin-rotation and NMR shielding constants in HCl

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Michał Jaszuński, Michal Repisky, Taye B. Demissie, Stanislav Komorovsky, Elena Malkin, Kenneth Ruud, Piotr Garbacz, Karol Jackowski, Włodzimierz Makulski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 234302 (2013)
https://doi.org/10.1063/1.4840295
Published: December 2013
View articletitled, Spin-rotation and NMR shielding constants in HCl
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Journal Articles

Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory

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Thomas-C. Jagau, Jürgen Gauss, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 154106 (2013)
https://doi.org/10.1063/1.4824715
Published: October 2013
View articletitled, Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
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Journal Articles

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

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Kenneth Ruud, Radovan Bast, Bin Gao, Andreas J. Thorvaldsen, Ulf Ekström, Lucas Visscher
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1504, 639–642 (2012)
https://doi.org/10.1063/1.4771776
Published: December 2012
View articletitled, A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory
Open the PDF for A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory in another window
Journal Articles

Plasmon resonances in linear noble-metal chains

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Bin Gao, Kenneth Ruud, Yi Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 194307 (2012)
https://doi.org/10.1063/1.4766360
Published: November 2012
View articletitled, Plasmon resonances in linear noble-metal chains
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Journal Articles

Gauge-origin independent calculations of Jones birefringence

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Dmitry Shcherbin, Andreas J. Thorvaldsen, Dan Jonsson, Kenneth Ruud
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 134114 (2011)
https://doi.org/10.1063/1.3645182
Published: October 2011
View articletitled, Gauge-origin independent calculations of Jones birefringence
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