Oscar Grånäs

Shadow excited state molecular dynamics with the ΔSCF method

Fajen, O. Jonathan; Grånäs, Oscar; Martínez, Todd J.; Niklasson, Anders M. N.

Part of Journal of Chemical Physics, 2026

• DOI for Shadow excited state molecular dynamics with the ΔSCF method

How chain length influences x-ray-induced fragmentation of iodine-doped DNA oligomers

Hocine Hafiani, Ouassim; Krüger, Friedrike; Berholts, Marta; Schwob, Lucas et al.

Part of Physics in Medicine and Biology, 2026

• DOI for How chain length influences x-ray-induced fragmentation of iodine-doped DNA oligomers
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Non-equilibrium THz-phonon spin coupling in CrI₃

Shokeen, Vishal; Pavelka, Martin; Chulkov, Ruslan; Yaroslavtsev, Alexander et al.

Part of Journal of Physics, Conference Series, 2026

• DOI for Non-equilibrium THz-phonon spin coupling in CrI₃

Unlocking atom­-specific radiotherapy - DNA backbone breakage caused by X-­ray photoactivation

Svensson, Pamela; Rydgren, Brian; Schwob, Lucas; Berholts, Marta et al.

Part of Chemical Science, p. 19235-19243, 2025

• DOI for Unlocking atom­-specific radiotherapy - DNA backbone breakage caused by X-­ray photoactivation
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Femtosecond charge and spin dynamics in a Co₅₀Pt₅₀ alloy

Pavelka, Martin; Marotzke, Simon; Wang, Ru-Pan; Elhanoty, Mohamed F. et al.

Part of Structural Dynamics, 2025

• DOI for Femtosecond charge and spin dynamics in a Co₅₀Pt₅₀ alloy
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Shadow excited state molecular dynamics with the ΔSCF method

Fajen, O. Jonathan; Grånäs, Oscar; Martínez, Todd J.; Niklasson, Anders M. N.

Part of Journal of Chemical Physics, 2026

• DOI for Shadow excited state molecular dynamics with the ΔSCF method

How chain length influences x-ray-induced fragmentation of iodine-doped DNA oligomers

Hocine Hafiani, Ouassim; Krüger, Friedrike; Berholts, Marta; Schwob, Lucas et al.

Part of Physics in Medicine and Biology, 2026

• DOI for How chain length influences x-ray-induced fragmentation of iodine-doped DNA oligomers
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Non-equilibrium THz-phonon spin coupling in CrI₃

Shokeen, Vishal; Pavelka, Martin; Chulkov, Ruslan; Yaroslavtsev, Alexander et al.

Part of Journal of Physics, Conference Series, 2026

• DOI for Non-equilibrium THz-phonon spin coupling in CrI₃

Unlocking atom­-specific radiotherapy - DNA backbone breakage caused by X-­ray photoactivation

Svensson, Pamela; Rydgren, Brian; Schwob, Lucas; Berholts, Marta et al.

Part of Chemical Science, p. 19235-19243, 2025

• DOI for Unlocking atom­-specific radiotherapy - DNA backbone breakage caused by X-­ray photoactivation
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Femtosecond charge and spin dynamics in a Co₅₀Pt₅₀ alloy

Pavelka, Martin; Marotzke, Simon; Wang, Ru-Pan; Elhanoty, Mohamed F. et al.

Part of Structural Dynamics, 2025

• DOI for Femtosecond charge and spin dynamics in a Co₅₀Pt₅₀ alloy
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Robust High Mobility Half-Metallic Interface State in CrI3/WTe2 Based Heterostructures

Pandey, Nivedita; Grånäs, Oscar

Part of ACS Applied Materials and Interfaces, p. 51448-51456, 2025

• DOI for Robust High Mobility Half-Metallic Interface State in CrI3/WTe2 Based Heterostructures
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Photo-induced manipulation and relaxation dynamics of Weyl-semimetals

Šebesta, Jakub; Grånäs, Oscar

Part of npj Computational Materials, 2025

• DOI for Photo-induced manipulation and relaxation dynamics of Weyl-semimetals
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How quantum selection rules influence the magneto-optical effects of driven ultrafast magnetization dynamics

Elhanoty, Mohamed F.; Eriksson, Olle; Ong, Chin Shen; Grånäs, Oscar

Part of Physical Review B, 2025

• DOI for How quantum selection rules influence the magneto-optical effects of driven ultrafast magnetization dynamics
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Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating

Dawod, Ibrahim; Patra, Kajwal; Cardoch, Sebastian; Jönsson, H. Olof et al.

Part of ACS Physical Chemistry Au, p. 385-392, 2024

• DOI for Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating
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Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

Svensson, Pamela; Schwob, Lucas; Grånäs, Oscar; Unger, Isaak et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 770-779, 2024

• DOI for Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
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Element-specific ultrafast lattice dynamics in FePt nanoparticles

Turenne, Diego; Vaskivskyi, Igor; Sokolowski-Tinten, Klaus; Wang, Xijie J. et al.

Part of Structural Dynamics, 2024

• DOI for Element-specific ultrafast lattice dynamics in FePt nanoparticles
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The interplay of local electron correlations and ultrafast spin dynamics in fcc Ni

Lojewski, Tobias; Elhanoty, Mohamed F.; Le Guyader, Loic; Grånäs, Oscar et al.

Part of Materials Research Letters, p. 655-661, 2023

• DOI for The interplay of local electron correlations and ultrafast spin dynamics in fcc Ni
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Optically controlling the competition between spin flips and intersite spin transfer in a Heusler half-metal on sub-100-fs time scales

Ryan, Sinead A.; Johnsen, Peter C.; Elhanoty, Mohamed F.; Grafov, Anya et al.

Part of Science Advances, 2023

• DOI for Optically controlling the competition between spin flips and intersite spin transfer in a Heusler half-metal on sub-100-fs time scales
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Nonequilibrium Phonon Dynamics and Its Impact on the Thermal Conductivity of the Benchmark Thermoelectric Material SnSe

Prasad, Amit Kumar; Sebesta, Jakub; Esteban-Puyuelo, Raquel; Maldonado, Pablo et al.

Part of ACS Nano, p. 21006-21017, 2023

• DOI for Nonequilibrium Phonon Dynamics and Its Impact on the Thermal Conductivity of the Benchmark Thermoelectric Material SnSe
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Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets

Elhanoty, Mohamed F.; Eriksson, Olle; Knut, Ronny; Karis, Olof et al.

Part of Physical Review B, 2022

• DOI for Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets
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Ultrafast manipulation of the NiO antiferromagnetic order via sub-gap optical excitation

Wang, Xiaocui; Engel, Robin Y.; Vaskivskyi, Igor; Turenne, Diego et al.

Part of Faraday discussions, p. 300-316, 2022

• DOI for Ultrafast manipulation of the NiO antiferromagnetic order via sub-gap optical excitation
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Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

Eliah Dawod, Ibrahim; Timneanu, Nicusor; Mancuso, Adrian P.; Caleman, Carl et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 1532-1543, 2022

• DOI for Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides
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Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices

Droulias, S. A.; Grånäs, Oscar; Hartmann, Ola; Komander, Kristina et al.

Part of Physical Review B, 2022

• DOI for Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices
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X-ray Induced Fragmentation of Protonated Cystine

Gopakumar, Geethanjali; Svensson, Pamela; Grånäs, Oscar; Brena, Barbara et al.

Part of Journal of Physical Chemistry A, p. 1496-1503, 2022

• DOI for X-ray Induced Fragmentation of Protonated Cystine
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Ultrafast modification of the electronic structure of a correlated insulator

Grånäs, Oscar; Vaskivskyi, I.; Wang, X.; Thunström, Patrik et al.

Part of Physical Review Research, 2022

• DOI for Ultrafast modification of the electronic structure of a correlated insulator
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Influence of strain on an ultrafast phase transition

Ji, Shaozheng; Grånäs, Oscar; Prasad, Amit Kumar; Weissenrieder, Jonas

Part of Nanoscale, p. 304-312, 2022

• DOI for Influence of strain on an ultrafast phase transition
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Protein orientation in time-dependent electric fields: orientation before destruction

Sinelnikova, Anna; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar et al.

Part of Biophysical Journal, p. 3709-3717, 2021

• DOI for Protein orientation in time-dependent electric fields: orientation before destruction
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Reproducibility in the unfolding process of protein induced by an external electric field

Sinelnikova, Anna; Mandl, Thomas; Östlin, Christofer; Grånäs, Oscar et al.

Part of Chemical Science, p. 2030-2038, 2021

• DOI for Reproducibility in the unfolding process of protein induced by an external electric field
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Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials

Xie, Yiqi; Tritsaris, Georgios A.; Grånäs, Oscar; Rhone, Trevor David

Part of The Journal of Physical Chemistry Letters, p. 12048-12054, 2021

• DOI for Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials

In Situ Pseudopotentials for Electronic Structure Theory

Björnson, Kristofer; Wills, John Michael; Alouani, Mebarek; Grånäs, Oscar et al.

Part of The Journal of Physical Chemistry C, p. 15103-15111, 2021

• DOI for In Situ Pseudopotentials for Electronic Structure Theory
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Manipulation of Stacking Order in Td-WTe2 by Ultrafast Optical Excitation

Ji, Shaozheng; Grånäs, Oscar; Weissenrieder, Jonas

Part of ACS Nano, p. 8826-8835, 2021

• DOI for Manipulation of Stacking Order in Td-WTe2 by Ultrafast Optical Excitation
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Tailoring the opto-electronic response of graphene nanoflakes by size and shape optimization

Esteban-Puyuelo, Raquel; Sonkar, Rajat Kumar; Pujari, Bhalchandra; Grånäs, Oscar et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8212-8218, 2020

• DOI for Tailoring the opto-electronic response of graphene nanoflakes by size and shape optimization

Femtosecond fragmentation of CS2 after sulfur 1s ionization: interplay between Auger cascade decay, charge delocalization, and nuclear motion

Grånäs, Oscar; Mocellin, A.; Cardoso, E. S.; Burmeister, Florian et al.

Part of Journal of Physics B, 2020

• DOI for Femtosecond fragmentation of CS2 after sulfur 1s ionization: interplay between Auger cascade decay, charge delocalization, and nuclear motion

A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography

Caleman, Carl; Junior, Francisco Jares; Grånäs, Oscar; Martin, Andrew

Part of Crystals, 2020

• DOI for A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography
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Transient three-dimensional structural dynamics in 1T -TaSe2

Ji, Shaozheng; Grånäs, Oscar; Rossnagel, Kai; Weissenrieder, Jonas

Part of Physical Review B, 2020

• DOI for Transient three-dimensional structural dynamics in 1T -TaSe2
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Femtosecond bond breaking and charge dynamics in ultracharged amino acids

Grånäs, Oscar; Timneanu, Nicusor; Eliah Dawod, Ibrahim; Ragazzon, Davide et al.

Part of Journal of Chemical Physics, 2019

• DOI for Femtosecond bond breaking and charge dynamics in ultracharged amino acids
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Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

Grånäs, Oscar; Kolesov, Grigory; Kaxiras, Efthimios

Part of MRS Advances, p. 811-816, 2017

• DOI for Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

Establishing the limits of efficiency of perovskite solar cells from first principles modeling

Grånäs, Oscar; Vinichenko, Dmitry; Kaxiras, Efthimios

Part of Scientific Reports, 2016

• DOI for Establishing the limits of efficiency of perovskite solar cells from first principles modeling
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Analytic continuation by averaging Pade approximants

Schött, Johan; Locht, Inka L. M.; Lundin, Elin; Grånäs, Oscar et al.

Part of PHYSICAL REVIEW B, 2016

• DOI for Analytic continuation by averaging Pade approximants

Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

Kolesov, Grigory; Grånäs, Oscar; Hoyt, Robert; Vinichenko, Dmitry et al.

Part of Journal of Chemical Theory and Computation, p. 466-476, 2016

• DOI for Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

Correlation effects and orbital magnetism of Co clusters

Peters, L.; Di Marco, Igor; Grånäs, Oscar; Sasioglu, E. et al.

Part of PHYSICAL REVIEW B, 2016

• DOI for Correlation effects and orbital magnetism of Co clusters

Electronic and magnetic properties of single Fe atoms on a CuN surface: Effects of electron correlations

Panda, Swarup K.; Di Marco, Igor; Grånäs, Oscar; Eriksson, Olle et al.

Part of PHYSICAL REVIEW B, 2016

• DOI for Electronic and magnetic properties of single Fe atoms on a CuN surface: Effects of electron correlations

Nontrivial order parameter in Sr2IrO4

Ganguly, Shreemoyee; Granas, Oscar; Nordstrom, Lars

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Nontrivial order parameter in Sr2IrO4

Exchange parameters of strongly correlated materials: Extraction from spin-polarized density functional theory plus dynamical mean-field theory

Kvashnin, Yaroslav O.; Grånäs, Oscar; Di Marco, Igor; Katsnelson, M. I. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Exchange parameters of strongly correlated materials: Extraction from spin-polarized density functional theory plus dynamical mean-field theory

Electronic structure, cohesive properties, and magnetism of SrRuO3

Grånäs, Oscar; Di Marco, Igor; Eriksson, Olle; Nordström, Lars et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 165130, 2014

• DOI for Electronic structure, cohesive properties, and magnetism of SrRuO3

Epitaxial Fe films on ZnSe(001): effect of the substrate surface reconstruction on the magnetic anisotropy

Tacchi, S.; Grånäs, Oscar; Stollo, A.; Madami, M. et al.

Part of Journal of Physics, p. 236006, 2012

• DOI for Epitaxial Fe films on ZnSe(001): effect of the substrate surface reconstruction on the magnetic anisotropy

A new first principles approach to calculate phonon spectra of disordered alloys

Grånäs, Oscar; Dutta, Biswanath; Ghosh, Subhradip; Sanyal, Biplab

Part of Journal of Physics, 2012

• DOI for A new first principles approach to calculate phonon spectra of disordered alloys

Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications

Grånäs, Oscar; Di Marco, Igor; Thunström, Patrik; Nordström, Lars et al.

Part of Computational materials science, p. 295-302, 2012

• DOI for Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications

Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations

Costa, Marcio; Grånäs, Oscar; Bergman, Anders; Venezuela, P. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations

Polarization of an open shell in the presence of spin-orbit coupling

Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Part of Europhysics letters, p. 57009, 2011

• DOI for Polarization of an open shell in the presence of spin-orbit coupling

Adaptive Smearing for Brillouin Zone Integration

Björkman, Torbjörn; Grånäs, Oscar

Part of International Journal of Quantum Chemistry, p. 1025-1030, 2011

• DOI for Adaptive Smearing for Brillouin Zone Integration

Route towards finding large magnetic anisotropy in nanocomposites: Application to a W(1-x)Re(x)/Fe multilayer

Bhandary, Sumanta; Grånäs, Oscar; Szunyogh, Laszlo; Sanyal, Biplab et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI for Route towards finding large magnetic anisotropy in nanocomposites: Application to a W(1-x)Re(x)/Fe multilayer

Low spin moment due to hidden multipole order from spin-orbital ordering in LaFeAsO

Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Part of Physical Review B Condensed Matter, p. 140403, 2010

• DOI for Low spin moment due to hidden multipole order from spin-orbital ordering in LaFeAsO

Itinerant Magnetic Multipole Moments of Rank Five as the Hidden Order in URu2Si2

Cricchio, Francesco; Bultmark, Fredrik; Grånäs, Oscar; Nordström, Lars

Part of Physical Review Letters, p. 107202, 2009

• DOI for Itinerant Magnetic Multipole Moments of Rank Five as the Hidden Order in URu2Si2

Multipole decomposition of LDA+U energy and its application to actinides compounds

Bultmark, Fredrik; Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI for Multipole decomposition of LDA+U energy and its application to actinides compounds

Microscopic picture of Co clustering in ZnO

Iusan, Diana; Kabir, Mukul; Grånäs, Oscar; Eriksson, Olle et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 125202, 2009

• DOI for Microscopic picture of Co clustering in ZnO

Inhomogeneity in Co Doped ZnO Diluted Magnetic Semiconductor

Sanyal, Biplab; Knut, Ronny; Grånäs, Oscar; Iusan, Diana et al.

Part of Journal of Applied Physics, 2008

• DOI for Inhomogeneity in Co Doped ZnO Diluted Magnetic Semiconductor

Electronic structure of Co doped ZnO: Theory and experiment

Sanyal, Biplab; Grånäs, Oscar; Knut, Ronny; Coleman, V. A et al.

Part of Journal of Applied Physics, 2008

• DOI for Electronic structure of Co doped ZnO: Theory and experiment

Theoretical Studies of Magnetism and Electron Correlation in Solids

Grånäs, Oscar

2012

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Ultrafast Spin Dynamics in Multi-Element Alloys Uncovered using Extreme Ultraviolet High Harmonic Probes

Grafov, Anya; Ryan, Sinéad A.; Johnsen, Peter C.; Elhanoty, Mohamed F. et al.

Part of Frontiers in Optics + Laser Science 2024 (FiO, LS), 2024

• DOI for Ultrafast Spin Dynamics in Multi-Element Alloys Uncovered using Extreme Ultraviolet High Harmonic Probes

Different fingerprints for the OISTR mechanism in the magnetic alloys experiments

Elhanoty, Mohamed F.; Eriksson, Olle; Knut, Ronny; Karis, Olof et al.

Part of ADVANCES IN ULTRAFAST CONDENSED PHASE PHYSICS III, 2022

• DOI for Different fingerprints for the OISTR mechanism in the magnetic alloys experiments

Analysis of dynamical exchange and correlation in terms of coupled multipoles

Grånäs, Oscar; Bultmark, F.; Cricchio, F.; Nordström, Lars

Adaptive smearing for Brillouin zone integration

Björkman, Torbjörn; Grånäs, Oscar

The role of triakontadipoles in uranium-based magnetic superconductor materials

Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Multipolar magnetic ordering in actinide dioxides from first-principles calculations

Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Multipolar and orbital ordering in ferro-pnictides

Cricchio, Francesco; Grånäs, Oscar; Nordström, Lars

Systematic study of the hidden order in URu2Si2 as a multipolar order

Grånäs, Oscar; Cricchio, F; Nordström, L

An LDA+DMFT study of the orbital magnetism and total energy properties of the late transition metals: conserving and non-conserving approximations

di Marco, Igor; Thunström, P; Grånäs, Oscar; Pourovskii, L et al.

Using interfaces to influence thermodynamic properties of metal hydrides

Droulias, Sotirios A.; Grånäs, Oscar; Hartmann, Ola; Komander, Kristina et al.

Tailoring thermodynamic properties of metal hydrides with interfaces

Droulias, Sotirios A.; Grånäs, Oscar; Hartmann, Ola; Komander, Kristina et al.

Influence of Ionization on the Dynamics of Hydrocarbons

Akiyama, Tomoko; Björneholm, Olle; Caleman, Carl; Grånäs, Oscar

X-ray Induced Fragmentation of Protonated Cystine

Gopakumar, Geethanjali; Svensson, Pamela H.W.; Grånäs, Oscar; Brena, Barbara et al.

Anisotropic melting of ice induced by ultrafast non-thermal heating

Dawod, Ibrahim; Patra Kumar, Kajwal; Cardoch, Sebastian; Jönsson, H. Olof et al.

Radiation damage in a hemoglobin crystal studied with an X-ray free-electron laser

Galchenkova, Marina; Dawod, Ibrahim; Sprenger, Janina; Oberthur, Dominik et al.

Orientation before destruction. A multiscale molecular dynamics study

Sinelnikova, Anna; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar et al.

Modelling molecular fragmentation including charge localisation from photoionisation in a molecular dynamics setting using Siesta

Svensson, Pamela H.W.; Björneholm, Olle; Timneanu, Nicusor; Caleman, Carl et al.