Carl Caleman

Single-molecule imaging with longer X-ray laser pulses

Martin, Andrew V.; Corso, Justine K.; Caleman, Carl; Timneanu, Nicusor et al.

Part of IUCrJ, p. 661-674, 2015

• DOI for Single-molecule imaging with longer X-ray laser pulses
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Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser

Caleman, Carl; Timneanu, Nicusor; Martin, Andrew V.; Jönsson, H. Olof et al.

Part of Optics Express, p. 1213-1231, 2015

• DOI for Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser

Simulations of Radiation Damage as a Function of the Temporal Pulse Profile in Femtosecond X-ray Protein Crystallography

Jönsson, H. Olof; Timneanu, Nicusor; Östlin, Christofer; Scott, Howard A. et al.

Part of Journal of Synchrotron Radiation, p. 256-266, 2015

• DOI for Simulations of Radiation Damage as a Function of the Temporal Pulse Profile in Femtosecond X-ray Protein Crystallography

Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

Walz, Marie-Madeleine; Caleman, Carl; Werner, Josephina; Ekholm, Victor et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 14036-14044, 2015

• DOI for Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers
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Diffraction before destruction

Chapman, Henry N.; Caleman, Carl; Timneanu, Nicusor

Part of Philosophical Transactions of the Royal Society of London. Biological Sciences, p. 20130313, 2014

• DOI for Diffraction before destruction

Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser

Kupitz, Christopher; Basu, Shibom; Grotjohann, Ingo; Fromme, Raimund et al.

Part of Nature, p. 261-265, 2014

• DOI for Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser

Thermodynamics of hydronium and hydroxide surface solvation

Hub, Jochen S.; Wolf, Maarten G.; Caleman, Carl; van Maaren, Paul J. et al.

Part of Chemical Science, p. 1745-1749, 2014

• DOI for Thermodynamics of hydronium and hydroxide surface solvation

Natively Inhibited Trypanosoma brucei Cathepsin B Structure Determined by Using an X-ray Laser

Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A et al.

Part of Science, p. 227-230, 2013

• DOI for Natively Inhibited Trypanosoma brucei Cathepsin B Structure Determined by Using an X-ray Laser

Orientation Reconstruction of Proteins using Coulomb Explosions

André, Tomas; Bellisario, Alfredo; Kraft, Wilma; Timneanu, Nicusor et al.

Part of Physical Review Letters, 2026

• DOI for Orientation Reconstruction of Proteins using Coulomb Explosions

The effects of external electric fields on proteins

Cifra, Michal; Pandey, Saurabh Kumar; Zakar, Tomás; Poplová, Michaela et al.

Part of Chemical Society Reviews, p. 7568-7616, 2026

• DOI for The effects of external electric fields on proteins
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Biological applications at the AQUA beamline of the EuPRAXIA@SPARC_LAB free electron laser

Santis, Emiliano De; André, Tomas; Alleva, Stefania; Bean, Richard et al.

Part of European Biophysics Journal, p. 253-261, 2026

• DOI for Biological applications at the AQUA beamline of the EuPRAXIA@SPARC_LAB free electron laser
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Native mass spectrometry meets X-rays for the elucidation of protein structures

Kierspel, Thomas; De Santis, Emiliano; Schamoni-Kast, Kira; Blanchet, Clement et al.

Part of Biochemical Society Transactions, p. 513-521, 2026

• DOI for Native mass spectrometry meets X-rays for the elucidation of protein structures
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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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Orientation Reconstruction of Proteins using Coulomb Explosions

André, Tomas; Bellisario, Alfredo; Kraft, Wilma; Timneanu, Nicusor et al.

Part of Physical Review Letters, 2026

• DOI for Orientation Reconstruction of Proteins using Coulomb Explosions

Biological applications at the AQUA beamline of the EuPRAXIA@SPARC_LAB free electron laser

Santis, Emiliano De; André, Tomas; Alleva, Stefania; Bean, Richard et al.

Part of European Biophysics Journal, p. 253-261, 2026

• DOI for Biological applications at the AQUA beamline of the EuPRAXIA@SPARC_LAB free electron laser
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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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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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Emergence of pseudoresonance in high-intensity resonant inelastic x-ray scattering

Son, Sang-Kil; Baumann, Thomas M.; Pedersen, Jacob; Budewig, Laura et al.

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2025

• DOI for Emergence of pseudoresonance in high-intensity resonant inelastic x-ray scattering
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Partial orientation retrieval of proteins from X-ray free-electron-laser induced explosions for single particle imaging

André, Tomas; Bellisario, Alfredo; De Santis, Emilano; Timneanu, Nicusor et al.

Part of Scientific Reports, 2025

• DOI for Partial orientation retrieval of proteins from X-ray free-electron-laser induced explosions for single particle imaging
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Coarse-Graining and Classifying Massive High-Throughput XFEL Datasets of Crystallization in Supercooled Water

Chia, Ervin S. H.; Berberich, Tim B.; Sobolev, Egor; Koliyadu, Jayanath C. P. et al.

Part of Crystals, 2025

• DOI for Coarse-Graining and Classifying Massive High-Throughput XFEL Datasets of Crystallization in Supercooled Water
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Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

De Santis, Emiliano; Mandl, Thomas; Kung, Jocky C. K.; Huynh, Khon et al.

Part of Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI for Structural stability of chromophore-grafted Ubiquitin mutants in vacuum
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Dipole orientation of hydrated gas phase proteins

Agelii, Harald; Jakobsson, Ellen L. S.; De Santis, Emiliano; Elfrink, Gideon et al.

Part of Physical Chemistry, Chemical Physics - PCCP, 2025

• DOI for Dipole orientation of hydrated gas phase proteins
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Interpretable neural network predictions of high-intensity femtosecond x-ray free-electron laser pulses using sulfur K-shell emission spectra

Agelii, Harald; Bellisario, Alfredo; Caleman, Carl; Timneanu, Nicusor et al.

Part of Physical Review Research, 2025

• DOI for Interpretable neural network predictions of high-intensity femtosecond x-ray free-electron laser pulses using sulfur K-shell emission spectra

Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion

André, Tomas; Eliah Dawod, Ibrahim; Cardoch, Sebastian; De Santis, Emiliano et al.

Part of Physical Review Letters, 2025

• DOI for Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion
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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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Shell-dependent photofragmentation dynamics of a heavy-atom-containing bifunctional nitroimidazole radiosensitizer

Pihlava, Lassi; Svensson, Pamela; Kukk, Edwin; Kooser, Kuno et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8879-8890, 2024

• DOI for Shell-dependent photofragmentation dynamics of a heavy-atom-containing bifunctional nitroimidazole radiosensitizer
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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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Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles

Brodmerkel, Maxim N.; Thiede, Lars; De Santis, Emiliano; Uetrecht, Charlotte et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13094-13105, 2024

• DOI for Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles

Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging

Wollter, August; De Santis, Emiliano; Ekeberg, Tomas; Marklund, Erik G. et al.

Part of Journal of Chemical Physics, 2024

• DOI for Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging
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Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique

Muchova, E.; Gopakumar, G.; Unger, I.; Ohrwall, G. et al.

Part of Nature Communications, 2024

• DOI for Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique
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Ultrafast X-ray laser-induced explosion: How the depth influences the direction of the ion trajectory

De Santis, Emiliano; Eliah Dawod, Ibrahim; André, Tomas; Cardoch, Sebastian et al.

Part of Europhysics letters, 2024

• DOI for Ultrafast X-ray laser-induced explosion: How the depth influences the direction of the ion trajectory
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MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics

Dawod, Ibrahim; Cardoch, Sebastian; André, Tomas; De Santis, Emiliano et al.

Part of Journal of Chemical Physics, 2024

• DOI for MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
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The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi-Ordered Two-Dimensional Layer

Walz, Marie-Madeleine; Signorelli, Matheus Ruas Miranda; Caleman, Carl; Costa, Luciano T. et al.

Part of ChemPhysChem, 2024

• DOI for The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi-Ordered Two-Dimensional Layer
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Decreasing ultrafast x-ray pulse durations with saturable absorption and resonant transitions

Cardoch, Sebastian; Trost, Fabian; Scott, Howard A.; Chapman, Henry N. et al.

Part of Physical review. E, 2023

• DOI for Decreasing ultrafast x-ray pulse durations with saturable absorption and resonant transitions
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Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration

Brodmerkel, Maxim N.; De Santis, Emiliano; Caleman, Carl; Marklund, Erik

Part of The Protein Journal, p. 205-218, 2023

• DOI for Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration
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Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC

Kierspel, Thomas; Kadek, Alan; Barran, Perdita; Bellina, Bruno et al.

Part of Analytical and Bioanalytical Chemistry, p. 4209-4220, 2023

• DOI for Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
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Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions

Gopakumar, G.; Unger, I.; Slavicek, P.; Hergenhahn, U. et al.

Part of Nature Chemistry, p. 1408-+, 2023

• DOI for Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions
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Speckle contrast of interfering fluorescence X-rays

Trost, Fabian; Ayyer, Kartik; Oberthuer, Dominik; Yefanov, Oleksandr et al.

Part of Journal of Synchrotron Radiation, p. 11-23, 2023

• DOI for Speckle contrast of interfering fluorescence X-rays
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Observing ice structure of micron-sized vapor-deposited ice with an x-ray free-electron laser

Kim, Seonmyeong; Sattorov, Matlabjon; Hong, Dongpyo; Kang, Heon et al.

Part of Structural Dynamics, 2023

• DOI for Observing ice structure of micron-sized vapor-deposited ice with an x-ray free-electron laser
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Imaging via Correlation of X-Ray Fluorescence Photons

Trost, Fabian; Ayyer, Kartik; Prasciolu, Mauro; Fleckenstein, Holger et al.

Part of Physical Review Letters, 2023

• DOI for Imaging via Correlation of X-Ray Fluorescence Photons

Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins

Brodmerkel, Maxim N.; De Santis, Emiliano; Uetrecht, Charlotte; Caleman, Carl et al.

Part of Current Research in Structural Biology, p. 338-348, 2022

• DOI for Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins
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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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Probing Aqueous Ions with Non-local Auger Relaxation

Gopakumar, Geethanjali; Muchova, E; Unger, Isaak; Malerz, S et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8661-8671, 2022

• DOI for Probing Aqueous Ions with Non-local Auger Relaxation
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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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Observations of phase changes in monoolein during high viscous injection

Wells, Daniel J.; Berntsen, Peter; Balaur, Eugeniu; Kewish, Cameron M. et al.

Part of Journal of Synchrotron Radiation, p. 602-614, 2022

• DOI for Observations of phase changes in monoolein during high viscous injection
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Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

Cardoch, Sebastian; Timneanu, Nicusor; Caleman, Carl; Scheicher, Ralph H.

Part of ACS Nanoscience Au, p. 119-127, 2022

• DOI for Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study
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The Surface Composition of Amino Acid - Halide Salt Solutions is pH-Dependent

Gopakumar, Geethanjali; Unger, Isaak; Saak, Clara-Magdalena; Öhrwall, Gunnar et al.

Part of Environmental Science: Atmospheres, 2022

• DOI for The Surface Composition of Amino Acid - Halide Salt Solutions is pH-Dependent
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Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status

Duelfer, Jasmin; Yan, Hao; Brodmerkel, Maxim N.; Creutznacher, Robert et al.

Part of Molecules, 2021

• DOI for Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status
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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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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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Ultrafast dynamics and scattering of protic ionic liquids induced by XFEL pulses

Patra Kumar, Kajwal; Dawod, Ibrahim Eliah; Martin, Andrew; Greaves, Tamar L. et al.

Part of Journal of Synchrotron Radiation, p. 1296-1308, 2021

• DOI for Ultrafast dynamics and scattering of protic ionic liquids induced by XFEL pulses
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Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations

Herboth, Radost; Gopakumar, Geethanjali; Caleman, Carl; Wohlert, Malin

Part of Journal of Physical Chemistry A, p. 4705-4714, 2021

• DOI for Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations
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Propensity, free energy contributions and conformation of primary n-alcohols at a water surface

Ekholm, Victor; Caleman, Carl; Hub, Jochen S.; Wohlert, Malin

Part of Physical Chemistry, Chemical Physics - PCCP, p. 18823-18829, 2021

• DOI for Propensity, free energy contributions and conformation of primary n-alcohols at a water surface

Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

Mandl, Thomas; Östlin, Christofer; Dawod, Ibrahim E.; Brodmerkel, Maxim N. et al.

Part of The Journal of Physical Chemistry Letters, p. 6077-6083, 2020

• DOI for Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers
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Temperature Dependence of X-ray-Induced Auger Processes in Liquid Water

Saak, Clara-Magdalena; Unger, Isaak; Gopakumar, Geethanjali; Caleman, Carl et al.

Part of The Journal of Physical Chemistry Letters, p. 2497-2501, 2020

• DOI for Temperature Dependence of X-ray-Induced Auger Processes in Liquid Water
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Dynamics of rare gas solids irradiated by electron beams

Candanedo, J.; Caleman, C; Timneanu, Nicusor; Beckstein, O. et al.

Part of Journal of Chemical Physics, 2020

• DOI for Dynamics of rare gas solids irradiated by electron beams
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Recovery of undamaged electron-density maps in the presence of damage-induced partial coherence in singe-particle imaging

Kozlov, Alexander; Gureyev, Timur E.; Paganin, David M.; Martin, Andrew V. et al.

Part of IUCrJ, p. 1114-1123, 2020

• DOI for Recovery of undamaged electron-density maps in the presence of damage-induced partial coherence in singe-particle imaging
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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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Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries

Saak, Clara-Magdalena; Richter, Clemens; Unger, Isaak; Mucke, Melanie et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3264-3272, 2020

• DOI for Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries
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Is Radiation Damage the Limiting Factor in Single Particle Imaging with X-ray Free-Electron Lasers?

Östlin, Christofer; Timneanu, Nicusor; Caleman, Carl; Martin, Andrew

Part of Structural Dynamics, 2019

• DOI for Is Radiation Damage the Limiting Factor in Single Particle Imaging with X-ray Free-Electron Lasers?
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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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Femtosecond phase-transition in hard x-ray excited bismuth

Makita, M.; Vartiainen, I.; Mohacsi, I.; Caleman, Carl et al.

Part of Scientific Reports, 2019

• DOI for Femtosecond phase-transition in hard x-ray excited bismuth
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Site-specific X-ray induced dynamics in liquid methanol

Saak, Clara-Magdalena; Unger, Isaak; Brena, Barbara; Caleman, Carl et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 15478-15486, 2019

• DOI for Site-specific X-ray induced dynamics in liquid methanol
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Shifted Equilibria of Organic Acids and Bases in the Aqueous Surface Region

Werner, Josephina; Persson, Ingmar; Björneholm, Olle; Kawecki, Delphine et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 23281-23293, 2018

• DOI for Shifted Equilibria of Organic Acids and Bases in the Aqueous Surface Region
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FreeDam – A Webtool for Free-Electron Laser-Induced Damage in Femtosecond X-ray Crystallography

Jönsson, Olof; Östlin, Christofer; Scott, Howard A.; Chapman, Henry et al.

Part of High Energy Density Physics, p. 93-98, 2018

• DOI for FreeDam – A Webtool for Free-Electron Laser-Induced Damage in Femtosecond X-ray Crystallography

Polarizable Drude Model with s‑Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul J.; Caleman, Carl; Hutchison, Geoffrey R. et al.

Part of Journal of Chemical Theory and Computation, p. 5553-5566, 2018

• DOI for Polarizable Drude Model with s‑Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Reproducibility of Single Protein Explosions Induced by X-ray Lasers

Östlin, Christofer; Timneanu, Nicusor; Jönsson, H. Olof; Ekeberg, Tomas et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 12381-12389, 2018

• DOI for Reproducibility of Single Protein Explosions Induced by X-ray Lasers

Strong Enrichment of Atmospherically Relevant Organic Ions at the Aqueous Interface: The Role of Ion Pairing and Cooperative Effects

Ekholm, Victor; Caleman, Carl; Bjärnhall Prytz, Nicklas; Walz, Marie-Madeleine et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 27185-27191, 2018

• DOI for Strong Enrichment of Atmospherically Relevant Organic Ions at the Aqueous Interface: The Role of Ion Pairing and Cooperative Effects
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Ultrafast non-thermal heating of water initiated by an X-ray laser

Beyerlein, Kenneth; Jönsson, Olof; Alonso-Mori, Roberto; Aquila, Andrew et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 5652-5657, 2018

• DOI for Ultrafast non-thermal heating of water initiated by an X-ray laser
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Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission

Jönsson, H. Olof; Caleman, Carl; Andreasson, Jakob; Timneanu, Nicusor

Part of IUCrJ, p. 778-784, 2017

• DOI for Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
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Controlling Protein Orientation in Vacuum Using Electric Fields

Marklund, Erik; Ekeberg, Tomas; Moog, Mathieu; Benesch, Justin L. P. et al.

Part of The Journal of Physical Chemistry Letters, p. 4540-4544, 2017

• DOI for Controlling Protein Orientation in Vacuum Using Electric Fields
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A Validation Study of the General Amber Force Field Applied to Energetic Molecular Crystals

Bergh, Magnus; Caleman, Carl

Part of Journal of Energetic Materials, p. 62-75, 2016

• DOI for A Validation Study of the General Amber Force Field Applied to Energetic Molecular Crystals

Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse

Galli, L.; Son, S. -K; Klinge, M.; Bajt, S. et al.

Part of Structural Dynamics, 2015

• DOI for Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse
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Towards phasing using high X-ray intensity

Galli, Lorenzo; Son, Sang-Kil; Barends, Thomas R. M.; White, Thomas A. et al.

Part of IUCrJ, p. 627-634, 2015

• DOI for Towards phasing using high X-ray intensity
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Single-molecule imaging with longer X-ray laser pulses

Martin, Andrew V.; Corso, Justine K.; Caleman, Carl; Timneanu, Nicusor et al.

Part of IUCrJ, p. 661-674, 2015

• DOI for Single-molecule imaging with longer X-ray laser pulses
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Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser

Caleman, Carl; Timneanu, Nicusor; Martin, Andrew V.; Jönsson, H. Olof et al.

Part of Optics Express, p. 1213-1231, 2015

• DOI for Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser

Simulations of Radiation Damage as a Function of the Temporal Pulse Profile in Femtosecond X-ray Protein Crystallography

Jönsson, H. Olof; Timneanu, Nicusor; Östlin, Christofer; Scott, Howard A. et al.

Part of Journal of Synchrotron Radiation, p. 256-266, 2015

• DOI for Simulations of Radiation Damage as a Function of the Temporal Pulse Profile in Femtosecond X-ray Protein Crystallography

Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

Walz, Marie-Madeleine; Caleman, Carl; Werner, Josephina; Ekholm, Victor et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 14036-14044, 2015

• DOI for Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers
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Indications of radiation damage in ferredoxin microcrystals using high-intensity X-FEL beams

Nass, Karol; Foucar, Lutz; Barends, Thomas R. M.; Hartmann, Elisabeth et al.

Part of Journal of Synchrotron Radiation, p. 225-238, 2015

• DOI for Indications of radiation damage in ferredoxin microcrystals using high-intensity X-FEL beams

Diffraction before destruction

Chapman, Henry N.; Caleman, Carl; Timneanu, Nicusor

Part of Philosophical Transactions of the Royal Society of London. Biological Sciences, p. 20130313, 2014

• DOI for Diffraction before destruction

X-Ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser

Kuepper, Jochen; Stern, Stephan; Holmegaard, Lotte; Filsinger, Frank et al.

Part of Physical Review Letters, 2014

• DOI for X-Ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser

Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser

Kupitz, Christopher; Basu, Shibom; Grotjohann, Ingo; Fromme, Raimund et al.

Part of Nature, p. 261-265, 2014

• DOI for Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser

Thermodynamics of hydronium and hydroxide surface solvation

Hub, Jochen S.; Wolf, Maarten G.; Caleman, Carl; van Maaren, Paul J. et al.

Part of Chemical Science, p. 1745-1749, 2014

• DOI for Thermodynamics of hydronium and hydroxide surface solvation

Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography

Johansson, Linda C.; Arnlund, David; Katona, Gergely; White, Thomas A. et al.

Part of Nature Communications, 2013

• DOI for Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography
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Natively Inhibited Trypanosoma brucei Cathepsin B Structure Determined by Using an X-ray Laser

Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A et al.

Part of Science, p. 227-230, 2013

• DOI for Natively Inhibited Trypanosoma brucei Cathepsin B Structure Determined by Using an X-ray Laser

Lipidic phase membrane protein serial femtosecond crystallography

Johansson, Linda C; Arnlund, David; White, Thomas A; Katona, Gergely et al.

Part of Nature Methods, p. 263-265, 2012

• DOI for Lipidic phase membrane protein serial femtosecond crystallography

Time-resolved protein nanocrystallography using an X-ray free-electron laser

Aquila, Andrew; Hunter, Mark S.; Doak, R. Bruce; Kirian, Richard A. et al.

Part of Optics Express, p. 2706-2716, 2012

• DOI for Time-resolved protein nanocrystallography using an X-ray free-electron laser

In vivo protein crystallization opens new routes in structural biology

Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol et al.

Part of Nature Methods, p. 259-262, 2012

• DOI for In vivo protein crystallization opens new routes in structural biology

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Caleman, Carl; van Maaren, Paul J.; Hong, Minyan; Hub, Jochen S. et al.

Part of Journal of Chemical Theory and Computation, p. 61-74, 2012

• DOI for Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Self-terminating diffraction gates femtosecond X-ray nanocrystallography measurements

Barty, Anton; Caleman, Carl; Aquila, Andrew; Timneanu, Nicusor et al.

Part of Nature Photonics, p. 35-40, 2012

• DOI for Self-terminating diffraction gates femtosecond X-ray nanocrystallography measurements

High-resolution protein structure determination by serial femtosecond crystallography

Boutet, Sébastien; Lomb, Lukas; Williams, Garth J; Barends, Thomas R M et al.

Part of Science, p. 362-364, 2012

• DOI for High-resolution protein structure determination by serial femtosecond crystallography

GROMACS molecule & liquid database

van der Spoel, David; van Maaren, Paul J.; Caleman, Carl

Part of Bioinformatics, p. 752-753, 2012

• DOI for GROMACS molecule & liquid database

Organic molecules on the surface of water droplets: an energetic perspective

Hub, Jochen; Caleman, Carl; van der Spoel, David

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9537-9545, 2012

• DOI for Organic molecules on the surface of water droplets: an energetic perspective

Proteins, Lipids, and Water in the Gas Phase

van der Spoel, David; Marklund, Erik G.; Larsson, Daniel S. D.; Caleman, Carl

Part of Macromolecular Bioscience, p. 50-59, 2011

• DOI for Proteins, Lipids, and Water in the Gas Phase

Single mimivirus particles intercepted and imaged with an X-ray laser

Seibert, M. Marvin; Ekeberg, Tomas; Maia, Filipe R. N. C.; Svenda, Martin et al.

Part of Nature, p. 78-81, 2011

• DOI for Single mimivirus particles intercepted and imaged with an X-ray laser

On the Feasibility of Nanocrystal Imaging Using Intense and Ultrashort X-ray Pulses

Caleman, Carl; Huldt, Gösta; Maia, Filipe R. N. C.; Ortiz, Carlos et al.

Part of ACS Nano, p. 139-146, 2011

• DOI for On the Feasibility of Nanocrystal Imaging Using Intense and Ultrashort X-ray Pulses

Saturated ablation in metal hydrides and acceleration of protons and deuterons to keV energies with a soft-x-ray laser

Andreasson, Jakob; Iwan, Bianca Stella; Andrejczuk, A.; Abreu, E. et al.

Part of Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2011

• DOI for Saturated ablation in metal hydrides and acceleration of protons and deuterons to keV energies with a soft-x-ray laser

Atomistic simulation of ion solvation in water explains surface preference of halides

Caleman, Carl; Hub, Jochen S.; van Maaren, Paul J.; van der Spoel, David

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 6838-6842, 2011

• DOI for Atomistic simulation of ion solvation in water explains surface preference of halides

Femtosecond X-ray protein nanocrystallography

Chapman, Henry N.; Fromme, Petra; Barty, Anton; White, Thomas A. et al.

Part of Nature, p. 73-77, 2011

• DOI for Femtosecond X-ray protein nanocrystallography

Simulations of radiation damage in biomolecular nanocrystals induced by femtosecond X-ray pulses

Caleman, Carl; Bergh, Magnus; Scott, Howard A.; Spence, John C. H. et al.

Part of Journal of Modern Optics, p. 1486-1497, 2011

• DOI for Simulations of radiation damage in biomolecular nanocrystals induced by femtosecond X-ray pulses

Radiation damage in protein serial femtosecond crystallography using an x-ray free-electron laser

Lomb, Lukas; Barends, Thomas R. M.; Kassemeyer, Stephan; Aquila, Andrew et al.

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

• DOI for Radiation damage in protein serial femtosecond crystallography using an x-ray free-electron laser

TOF-OFF: A method for determining focal positions in tightly focused free-electron laser experiments by measurement of ejected ions

Iwan, Bianca S; Andreasson, Jakob; Andrejczuk, A.; Abreu, E. et al.

Part of High Energy Density Physics, p. 336-342, 2011

• DOI for TOF-OFF: A method for determining focal positions in tightly focused free-electron laser experiments by measurement of ejected ions

Femtosecond diffractive imaging of biological cells

Seibert, M. Marvin; Boutet, Sebastien; Svenda, Martin; Ekeberg, Tomas et al.

Part of Journal of Physics B, p. 194015, 2010

• DOI for Femtosecond diffractive imaging of biological cells

Structural stability of electrosprayed proteins: temperature and hydration effects

Marklund, Erik G.; Larsson, Daniel S. D.; van der Spoel, David; Patriksson, Alexandra et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8069-8078, 2009

• DOI for Structural stability of electrosprayed proteins: temperature and hydration effects

Wavelength dependence of the damage threshold of inorganic materials under extreme-ultraviolet free-electron-laser irradiation

Hau-Riege, S. P.; London, R. A.; Bionta, R. M.; Ryutov, D. et al.

Part of Applied Physics Letters, 2009

• DOI for Wavelength dependence of the damage threshold of inorganic materials under extreme-ultraviolet free-electron-laser irradiation

Radiation damage in biological material: electronic properties and electron impact ionization in urea

Caleman, Carl; Ortiz, Carlos; Marklund, Erik; Bultmark, Fredrik et al.

Part of Europhysics letters, p. 18005, 2009

• DOI for Radiation damage in biological material: electronic properties and electron impact ionization in urea
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Picosecond Melting of Ice by an Infrared Laser Pulse

Caleman, Carl; van der Spoel, David

Part of Angewandte Chemie International Edition, p. 1417-1420, 2008

• DOI for Picosecond Melting of Ice by an Infrared Laser Pulse

Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses

Gabrysch, Markus; Marklund, Erik; Hajdu, Janos; Twitchen, D. J. et al.

Part of Journal of Applied Physics, 2008

• DOI for Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses
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Characteristics of focused soft X-ray free-electron laser beam determined by ablation of organic molecular solids

Chalupsky, J.; Juha, L.; Kuba, J.; Cihelka, J. et al.

Part of Optics Express, p. 6036-6043, 2007

• DOI for Characteristics of focused soft X-ray free-electron laser beam determined by ablation of organic molecular solids

Secondary Electron Cascade Dynamics in KI and CsI

Ortiz, Carlos; Caleman, Carl

Part of The Journal of Physical Chemistry C, p. 17442-17447, 2007

• DOI for Secondary Electron Cascade Dynamics in KI and CsI
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Evaporation from water clusters containing singly charged ions

Caleman, Carl; van der Spoel, David

Part of Physical Chemistry, Chemical Physics - PCCP, p. 5105-5111, 2007

• DOI for Evaporation from water clusters containing singly charged ions

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Hau-Riege, S. P.; Chapman, H. N.; Kuba, J.; Spiller, E. et al.

Part of Physical Review Letters, p. 145502, 2007

• DOI for Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Damage threshold of inorganic solids under free-electron-laser irradiation at 32.5 nm wavelength

Hau-Riege, S. P.; London, R. A.; Bionta, R. M.; McKernan, M. A. et al.

Part of Applied Physics Letters, p. 173128, 2007

• DOI for Damage threshold of inorganic solids under free-electron-laser irradiation at 32.5 nm wavelength

Femtosecond time-delay X-ray holography

Chapman, Henry N; Hau-Riege, Stefan P; Bogan, Michael J; Bajt, Sasa et al.

Part of Nature, p. 676-679, 2007

• DOI for Femtosecond time-delay X-ray holography

Temperature and structural changes of water clusters in vacuum due to evaporation

Caleman, Carl; van der Spoel, David

Part of Journal of Chemical Physics, p. 154508, 2006

• DOI for Temperature and structural changes of water clusters in vacuum due to evaporation

Femtosecond diffractive imaging with a soft-X-ray free-electron laser

Chapman, Henry N.; Barty, Anton; Bogan, Michael J.; Boutet, Sebastien et al.

Part of Nature Physics, p. 839-843, 2006

• DOI for Femtosecond diffractive imaging with a soft-X-ray free-electron laser

Studies if resolidification of non-thermally molten InSb using time-resolved X-ray diffraction

Harbst, M.; Hansen, T. N.; Caleman, Carl; Fullagar, W.K. et al.

Part of Applied Physics A, p. 893-900, 2005

Clocking femtosecond X rays.

Cavalieri, A L; Fritz, D M; Lee, S H; Bucksbaum, P H et al.

Part of Phys Rev Lett, p. 114801, 2005

Observation of structural anisotropy and the onset of liquidlike motion during the nonthermal melting of InSb.

Gaffney, K J; Lindenberg, A M; Larsson, J; Sokolowski-Tinten, K et al.

Part of Phys Rev Lett, p. 125701, 2005

Studies of resolidification of non-thermally molten InSb using time-resolved X-ray diffraction

Harbst, M; Hansen, TN; Caleman, C; Fullagar, WK et al.

Part of APPLIED PHYSICS A: MATERIALS SCIENCE & PROCESSING, p. 893-900, 2005

Atomic-scale visualization of inertial dynamics.

Lindenberg, A M; Larsson, J; Sokolowski-Tinten, K; Gaffney, K J et al.

Part of Science, p. 392-5, 2005

Auger electron cascades in water and ice

Timneanu, Nicusor; Caleman, Carl; Hajdu, Janos; van der Spoel, David

Part of Chemical Physics, p. 277-283, 2004

• DOI for Auger electron cascades in water and ice

The effects of external electric fields on proteins

Cifra, Michal; Pandey, Saurabh Kumar; Zakar, Tomás; Poplová, Michaela et al.

Part of Chemical Society Reviews, p. 7568-7616, 2026

• DOI for The effects of external electric fields on proteins
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Native mass spectrometry meets X-rays for the elucidation of protein structures

Kierspel, Thomas; De Santis, Emiliano; Schamoni-Kast, Kira; Blanchet, Clement et al.

Part of Biochemical Society Transactions, p. 513-521, 2026

• DOI for Native mass spectrometry meets X-rays for the elucidation of protein structures
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Structural studies of melting on the picosecond time scale

van der Spoel, David; Maia, Filipe R. N. C.; Caleman, Carl

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6344-6349, 2008

• DOI for Structural studies of melting on the picosecond time scale

Towards Single Molecule Imaging - Understanding Structural Transitions Using Ultrafast X-ray Sources and Computer Simulations

Caleman, Carl

2007

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SI och det komplexa universitetsmaskineriet: Befästning genom kommunikation

Koerfer, Ebba; Caleman, Carl; Hahlin, Maria; Wohlert, Malin

2025

Ultrafast dynamics of water exposed to XFEL pulses

Caleman, Carl; Jönsson, Olof; Östlin, Christofer; Timneanu, Nicusor

Part of Optics Damage and Materials Processing by EUV/X-ray Radiation VII, 2019

• DOI for Ultrafast dynamics of water exposed to XFEL pulses

Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals

Caleman, Carl; Tîmneanu, Nicusor; Martin, A. V.; White, T. A. et al.

Part of Proceedings of SPIE, 2012

• DOI for Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals

Modeling of soft X-ray induced ablation in solids

Iwan, B.; Andreasson, J.; Abreu, E.; Bergh, M. et al.

Part of DAMAGE TO VUV, EUV, AND X-RAY OPTICS III, 2011

• DOI for Modeling of soft X-ray induced ablation in solids

Opportunities and challenges using short-pulse X-ray sources

Larsson, J.; Synnergren, O.; Hansen, T. N.; Sokolowski-Tinten, K. et al.

Part of Journal of Physics: Conference Series 21, p. 87-94, 2005

• DOI for Opportunities and challenges using short-pulse X-ray sources

Ultrafast x-ray measurements of inertial atomic-scale motion

Lindenberg, A.M.; Gaffney, K.; Hastings, J.B.; Larsson, J. et al.

Part of Quantum Electronics and Laser Science Conference, p. 742-744, 2005

Nanocrystal imaging using intense and ultrashort X-ray pulses

Caleman, Carl; Huldt, Gösta; Ortiz, Carlos; Maia, Filipe R. N. C. et al.

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Surface propensity of atmospherically relevant carboxylates and alkyl ammonium ions studied by XPS: towards a building-block model of surface propensity based on Langmuir adsorption

Ekholm, Victor; Caleman, C; Walz, Marie-Madeleine; Werner, Josephina et al.

Specific probing of the hydrogen bonding network in aqueous mixtures of glycerol and dimethyl sulfoxide

Saak, Clara-Magdalena; Clemens, Richter; Unger, Isaak; Caleman, Carl et al.

Probing the Hydrogen-Bond Strength of Solvent Clusters using Proton Dynamics

Saak, Clara-Magdalena; Richter, Clemens; Unger, Isaak; Mucke, Melanie et al.

Non-local decay of highly charged aqueous inorganic ions produced by Auger decay

Gopakumar, Geethanjali; Unger, Isaak; Öhrwall, I; Malerz, S et al.

X-ray-induced attosecond ion-water electron dynamics of aqueous ions

Gopakumar, Geethanjali; Unger, Isaak; Öhrwall, G; Malerz, S 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.

Macromolecule classification using X-ray laser induced fragmentation simulated with hybrid Monte Carlo/Molecular Dynamics

André, Tomas; Dawod, Ibrahim; Cardoch, Sebastian; Timneanu, Nicusor 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.

Sample Heterogeneity in Single Particle Imaging Using X-ray Lasers

Östlin, Christofer; Mandl, Thomas; Timneanu, Nicusor; Martin, Andrew et al.

Orientation before destruction. A multiscale molecular dynamics study

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

Photofragmentation of dry and nanosolvated iodinated nitroimidazole radiosensitizer molecules absorbing tender X-rays

Svensson, Pamela H.W.; Berholts, Marta; Schwob, Lucas; Leroux, Juliette et al.

How size matters for X-ray-induced fragmentation of iodine-doped DNA oligomers

Svensson, Pamela H.W.; Hocine Hafiani, Ouassim; Krüger, Friedrike; Berholts, Marta 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.