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Journal Articles

Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules

Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, Nina Ignatova, Alexander Föhlisch, Faris Gelmukhanov, Victor Kimberg

J. Chem. Phys. 159, 044110 (2023)

https://doi.org/10.1063/5.0159474

Published: July 2023

View article titled, Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules

Journal Articles

Charge transfer in sodium iodide collisions

Patrik Hedvall, Michael Odelius, Åsa Larson

J. Chem. Phys. 158, 014305 (2023)

https://doi.org/10.1063/5.0131749

Published: January 2023

View article titled, Charge transfer in sodium iodide collisions

Journal Articles

Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering

Viktoriia Savchenko, Victor Ekholm, Iulia Emilia Brumboiu, Patrick Norman, Annette Pietzsch, Alexander Föhlisch, Jan-Erik Rubensson, Johan Gråsjö, Olle Björneholm, Conny Såthe, Minjie Dong, Thorsten Schmitt, Daniel McNally, Xingye Lu, Pavel Krasnov, Sergey P. Polyutov, Faris Gel’mukhanov, Michael Odelius, Victor Kimberg

J. Chem. Phys. 154, 214304 (2021)

https://doi.org/10.1063/5.0049966

Published: June 2021

View article titled, Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering

Journal Articles

Modern quantum chemistry with [Open]Molcas

J. Chem. Phys. 152, 214117 (2020)

https://doi.org/10.1063/5.0004835

Published: June 2020

View article titled, Modern quantum chemistry with [Open]Molcas

Includes: Supplementary data

Journal Articles

Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Jesper Norell, Michael Odelius, Morgane Vacher

Struct. Dyn. 7, 024101 (2020)

https://doi.org/10.1063/1.5143228

Published: March 2020

View article titled, Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Includes: Supplementary data

Journal Articles

Setting the stage for theoretical x-ray spectra of the H₂S molecule with multi-configurational quantum chemical calculations of the energy landscape

Emelie Ertan, Marcus Lundberg, Lasse Kragh Sørensen, Michael Odelius

J. Chem. Phys. 152, 094305 (2020)

https://doi.org/10.1063/1.5145139

Published: March 2020

View article titled, Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape

Journal Articles

A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation

Han Wang, Michael Odelius, David Prendergast

J. Chem. Phys. 151, 124106 (2019)

https://doi.org/10.1063/1.5116816

Published: September 2019

View article titled, A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation

Includes: Supplementary data

Journal Articles

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

Vinícius Vaz da Cruz, Nina Ignatova, Rafael C. Couto, Daniil A. Fedotov, Dirk R. Rehn, Viktoriia Savchenko, Patrick Norman, Hans Ågren, Sergey Polyutov, Johannes Niskanen, Sebastian Eckert, Raphael M. Jay, Mattis Fondell, Thorsten Schmitt, Annette Pietzsch, Alexander Föhlisch, Faris Gel’mukhanov, Michael Odelius, Victor Kimberg

J. Chem. Phys. 150, 234301 (2019)

https://doi.org/10.1063/1.5092174

Published: June 2019

View article titled, Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

Journal Articles

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H₂O)]

Shehryar Khan, Rodolphe Pollet, Rodolphe Vuilleumier, Jozef Kowalewski, Michael Odelius

J. Chem. Phys. 147, 244306 (2017)

https://doi.org/10.1063/1.5010347

Published: December 2017

View article titled, An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(<sc>iii</sc>)(HPDO3A)(H2O)]

Journal Articles

Dye-sensitization of CdS nano-cage - A density functional theory approach

Kalpna Jain, Shyam Kishor, Kh. S. Singh, Ida Josefsson, Michael Odelius, Lavanya M. Ramaniah

AIP Conf. Proc. 1731, 050050 (2016)

https://doi.org/10.1063/1.4947704

Published: May 2016

View article titled, Dye-sensitization of CdS nano-cage - A density functional theory approach

Journal Articles

Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions

Ida Josefsson, Susanna K. Eriksson, Håkan Rensmo, Michael Odelius

Struct. Dyn. 3, 023607 (2016)

https://doi.org/10.1063/1.4939898

Published: January 2016

View article titled, Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions

Journal Articles

Ionization and photofragmentation of Ru₃(CO)₁₂ and Os₃(CO)₁₂

Oliver Schalk, Ida Josefsson, Robert Richter, Kevin C. Prince, Michael Odelius, Melanie Mucke

J. Chem. Phys. 143, 154305 (2015)

https://doi.org/10.1063/1.4933060

Published: October 2015

View article titled, Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12

Journal Articles

Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141 , 124116 (2014)]

Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo, Michael Odelius, Marcus Lundberg

J. Chem. Phys. 142, 069901 (2015)

https://doi.org/10.1063/1.4908043

Published: February 2015

View article titled, Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141 , 124116 (2014)]

Journal Articles

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

Shehryar Khan, Aleksandra Kubica-Misztal, Danuta Kruk, Jozef Kowalewski, Michael Odelius

J. Chem. Phys. 142, 034304 (2015)

https://doi.org/10.1063/1.4905559

Published: January 2015

View article titled, Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

Journal Articles

Publisher's Note: “Restricted active space calculations of L-edge x-ray absorption spectra: From molecular orbits to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo, Michael Odelius, Marcus Lundberg

J. Chem. Phys. 141, 149905 (2014)

https://doi.org/10.1063/1.4898084

Published: October 2014

View article titled, Publisher's Note: “Restricted active space calculations of L-edge x-ray absorption spectra: From molecular orbits to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

Journal Articles

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo, Michael Odelius, Marcus Lundberg

J. Chem. Phys. 141, 124116 (2014)

https://doi.org/10.1063/1.4896373

Published: September 2014

View article titled, Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

Includes: Supplementary data

Journal Articles

Spectroscopy and picosecond dynamics of aqueous NO₂

Ane Riis Gadegaard, Jan Thøgersen, Svend Knak Jensen, Jakob Brun Nielsen, Naresh K. Jena, Michael Odelius, Frank Jensen, Søren Rud Keiding

J. Chem. Phys. 141, 064310 (2014)

https://doi.org/10.1063/1.4892342

Published: August 2014

View article titled, Spectroscopy and picosecond dynamics of aqueous NO2

Journal Articles

First principles DFT study of dye-sensitized CdS quantum dots

Kalpna Jain, Shyam Kishor, Kh. S. Singh, Ida Josefesson, Michael Odelius, Lavanya M. Ramaniah

AIP Conf. Proc. 1591, 583–585 (2014)

https://doi.org/10.1063/1.4872682

Published: April 2014

View article titled, First principles DFT study of dye-sensitized CdS quantum dots

Journal Articles

Solvent dependent structural perturbations of chemical reaction intermediates visualized by time-resolved x-ray diffraction

Jonathan Vincent, Magnus Andersson, Mattias Eklund, Annemarie B. Wöhri, Michael Odelius, Erik Malmerberg, Qingyu Kong, Michael Wulff, Richard Neutze, Jan Davidsson

J. Chem. Phys. 130, 154502 (2009)

https://doi.org/10.1063/1.3111401

Published: April 2009

View article titled, Solvent dependent structural perturbations of chemical reaction intermediates visualized by time-resolved x-ray diffraction

Journal Articles

Diffraction and IR/Raman data do not prove tetrahedral water

Mikael Leetmaa, Kjartan Thor Wikfeldt, Mathias P. Ljungberg, Michael Odelius, Jan Swenson, Anders Nilsson, Lars G. M. Pettersson

J. Chem. Phys. 129, 084502 (2008)

https://doi.org/10.1063/1.2968550

Published: August 2008

View article titled, Diffraction and IR/Raman data do not prove tetrahedral water

Includes: Supplementary data

NARROW

Topics

Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules

Charge transfer in sodium iodide collisions

Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering

Modern quantum chemistry with [Open]Molcas

Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Setting the stage for theoretical x-ray spectra of the H₂S molecule with multi-configurational quantum chemical calculations of the energy landscape

A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H₂O)]

Dye-sensitization of CdS nano-cage - A density functional theory approach

Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions

Ionization and photofragmentation of Ru₃(CO)₁₂ and Os₃(CO)₁₂

Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141 , 124116 (2014)]

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

Publisher's Note: “Restricted active space calculations of L-edge x-ray absorption spectra: From molecular orbits to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

Spectroscopy and picosecond dynamics of aqueous NO₂

First principles DFT study of dye-sensitized CdS quantum dots

Solvent dependent structural perturbations of chemical reaction intermediates visualized by time-resolved x-ray diffraction

Diffraction and IR/Raman data do not prove tetrahedral water

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