Publications by authors named "Kenneth Ruud"

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X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency.
Michal Repisky, Stanislav Komorovsky, Lukas Konecny, Marius Kadek, Torsha Moitra, Kenneth Ruud

J Phys Chem A· August 2025

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Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach.
Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm, Jógvan Magnus Haugaard Olsen

J Phys Chem A· July 2025

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Reverse Intersystem Crossing Dynamics in Vibronically Modulated Inverted Singlet-Triplet Gap System: A Wigner Phase Space Study.
Pijush Karak, Pradipta Manna, Ambar Banerjee, Kenneth Ruud, Swapan Chakrabarti

J Phys Chem Lett· August 2024

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Accidental triplet harvesting in donor-acceptor dyads with low spin-orbit coupling.
Pijush Karak, Torsha Moitra, Ambar Banerjee, Kenneth Ruud, Swapan Chakrabarti

Phys Chem Chem Phys· February 2024

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Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
Karolina Di Remigio Eikås, Monika Krupová, Tone Kristoffersen, Maarten T P Beerepoot, Kenneth Ruud

Phys Chem Chem Phys· May 2023

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Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects.
Pijush Karak, Torsha Moitra, Kenneth Ruud, Swapan Chakrabarti

Phys Chem Chem Phys· March 2023

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Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost.
Lukas Konecny, Stanislav Komorovsky, Jan Vicha, Kenneth Ruud, Michal Repisky

J Phys Chem A· February 2023

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Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules.
Pijush Karak, Kenneth Ruud, Swapan Chakrabarti

J Chem Phys· November 2022

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Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations.
Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud

J Phys Chem A· October 2022

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A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides.
Karolina Di Remigio Eikås, Maarten T P Beerepoot, Kenneth Ruud

J Phys Chem A· August 2022

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Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations.
Marta Chołuj, Md Mehboob Alam, Maarten T P Beerepoot, Sebastian P Sitkiewicz, Eduard Matito, Kenneth Ruud

J Chem Theory Comput· February 2022

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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.
Lukas Konecny, Jan Vicha, Stanislav Komorovsky, Kenneth Ruud, Michal Repisky

Inorg Chem· January 2022

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Relativistic Four-Component DFT Calculations of Vibrational Frequencies.
Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud

J Phys Chem A· December 2021

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Demystifying the Origin of Vibrational Coherence Transfer Between the S and T States of the Pt-pop Complex.
Pijush Karak, Kenneth Ruud, Swapan Chakrabarti

J Phys Chem Lett· October 2021

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Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model.
Karen Oda Hjorth Minde Dundas, Maarten T P Beerepoot, Magnus Ringholm, Simen Reine, Radovan Bast, Kenneth Ruud

J Chem Theory Comput· June 2021

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Behind the scenes of spin-forbidden decay pathways in transition metal complexes.
Torsha Moitra, Pijush Karak, Sayantani Chakraborty, Kenneth Ruud, Swapan Chakrabarti

Phys Chem Chem Phys· January 2021

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Kenneth Ruud

J Chem Phys· June 2020

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A generalized few-state model for the first hyperpolarizability.
Md Mehboob Alam, Maarten T P Beerepoot, Kenneth Ruud

J Chem Phys· June 2020

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ReSpect: Relativistic spectroscopy DFT program package.
Michal Repisky, Stanislav Komorovsky, Marius Kadek, Lukas Konecny, Ulf Ekström, Kenneth Ruud

J Chem Phys· May 2020

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Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations.
Lukas Konecny, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky

J Chem Phys· November 2019

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Strong Duschinsky Mixing Induced Breakdown of Kasha's Rule in an Organic Phosphor.
Lopa Paul, Torsha Moitra, Kenneth Ruud, Swapan Chakrabarti

J Phys Chem Lett· February 2019

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Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts.
Pankaj L Bora, Jan Novotný, Kenneth Ruud, Stanislav Komorovsky, Radek Marek

J Chem Theory Comput· January 2019

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Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies.
Lukas Konecny, Marius Kadek, Stanislav Komorovsky, Kenneth Ruud, Michal Repisky

J Chem Phys· November 2018

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Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO} Complexes.
Taye B Demissie, Jeanet Conradie, Hugo Vazquez-Lima, Kenneth Ruud, Abhik Ghosh

ACS Omega· September 2018

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Unraveling the Microscopic Origin of Triplet Lasing from Organic Solids.
Lopa Paul, Ambar Banerjee, Ankan Paul, Kenneth Ruud, Swapan Chakrabarti

J Phys Chem Lett· August 2018

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