Carl Caleman

Single-molecule imaging with longer X-ray laser pulses

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

Ingår i IUCrJ, s. 661-674, 2015

• DOI för Single-molecule imaging with longer X-ray laser pulses
• Ladda ner fulltext (pdf) av Single-molecule imaging with longer X-ray laser pulses

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.

Ingår i Optics Express, s. 1213-1231, 2015

• DOI för 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.

Ingår i Journal of Synchrotron Radiation, s. 256-266, 2015

• DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 14036-14044, 2015

• DOI för Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers
• Ladda ner fulltext (pdf) av Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

Diffraction before destruction

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

Ingår i Philosophical Transactions of the Royal Society of London. Biological Sciences, s. 20130313, 2014

• DOI för 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.

Ingår i Nature, s. 261-265, 2014

• DOI för 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.

Ingår i Chemical Science, s. 1745-1749, 2014

• DOI för 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.

Ingår i Science, s. 227-230, 2013

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

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

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

Ingår i Physical Review Letters, 2025

• DOI för Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion
• Ladda ner fulltext (pdf) av Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion

Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating

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

Ingår i ACS Physical Chemistry Au, s. 385-392, 2024

• DOI för Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating
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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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 13094-13105, 2024

• DOI för 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.

Ingår i Journal of Chemical Physics, 2024

• DOI för 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.

Ingår i Nature Communications, 2024

• DOI för Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique
• Ladda ner fulltext (pdf) av Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique

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

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

Ingår i Physical Review Letters, 2025

• DOI för Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion
• Ladda ner fulltext (pdf) av Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion

Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating

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

Ingår i ACS Physical Chemistry Au, s. 385-392, 2024

• DOI för Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating
• Ladda ner fulltext (pdf) av Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating

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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 13094-13105, 2024

• DOI för 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.

Ingår i Journal of Chemical Physics, 2024

• DOI för Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging
• Ladda ner fulltext (pdf) av Enhanced EMC-Advantages of partially known orientations in x-ray single particle imaging

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.

Ingår i Nature Communications, 2024

• DOI för Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique
• Ladda ner fulltext (pdf) av Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique

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.

Ingår i Europhysics letters, 2024

• DOI för 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.

Ingår i Journal of Chemical Physics, 2024

• DOI för 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.

Ingår i ChemPhysChem, 2024

• DOI för The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi-Ordered Two-Dimensional Layer
• Ladda ner fulltext (pdf) av The Surface of Ionic Liquids in Water: From an Ionic Tug of War to a Quasi-Ordered Two-Dimensional Layer

Shell-dependent photofragmentation dynamics of a heavy-atom-containing bifunctional nitroimidazole radiosensitizer

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8879-8890, 2024

• DOI för Shell-dependent photofragmentation dynamics of a heavy-atom-containing bifunctional nitroimidazole radiosensitizer
• Ladda ner fulltext (pdf) av Shell-dependent photofragmentation dynamics of a heavy-atom-containing bifunctional nitroimidazole radiosensitizer

Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 770-779, 2024

• DOI för Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
• Ladda ner fulltext (pdf) av Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration

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

Ingår i The Protein Journal, s. 205-218, 2023

• DOI för Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration
• Ladda ner fulltext (pdf) av Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration

Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC

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

Ingår i Analytical and Bioanalytical Chemistry, s. 4209-4220, 2023

• DOI för Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
• Ladda ner fulltext (pdf) av Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC

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.

Ingår i Nature Chemistry, s. 1408-+, 2023

• DOI för Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions
• Ladda ner fulltext (pdf) av Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions

Speckle contrast of interfering fluorescence X-rays

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

Ingår i Journal of Synchrotron Radiation, s. 11-23, 2023

• DOI för Speckle contrast of interfering fluorescence X-rays
• Ladda ner fulltext (pdf) av Speckle contrast of interfering fluorescence X-rays

Decreasing ultrafast x-ray pulse durations with saturable absorption and resonant transitions

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

Ingår i Physical review. E, 2023

• DOI för Decreasing ultrafast x-ray pulse durations with saturable absorption and resonant transitions
• Ladda ner fulltext (pdf) av Decreasing ultrafast x-ray pulse durations with saturable absorption and resonant transitions

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.

Ingår i Structural Dynamics, 2023

• DOI för Observing ice structure of micron-sized vapor-deposited ice with an x-ray free-electron laser
• Ladda ner fulltext (pdf) av Observing ice structure of micron-sized vapor-deposited ice with an x-ray free-electron laser

Imaging via Correlation of X-Ray Fluorescence Photons

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

Ingår i Physical Review Letters, 2023

• DOI för 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.

Ingår i Current Research in Structural Biology, s. 338-348, 2022

• DOI för Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins
• Ladda ner fulltext (pdf) av Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins

Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 1532-1543, 2022

• DOI för Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides
• Ladda ner fulltext (pdf) av Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

Probing Aqueous Ions with Non-local Auger Relaxation

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8661-8671, 2022

• DOI för Probing Aqueous Ions with Non-local Auger Relaxation
• Ladda ner fulltext (pdf) av Probing Aqueous Ions with Non-local Auger Relaxation

X-ray Induced Fragmentation of Protonated Cystine

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

Ingår i Journal of Physical Chemistry A, s. 1496-1503, 2022

• DOI för 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.

Ingår i Journal of Synchrotron Radiation, s. 602-614, 2022

• DOI för Observations of phase changes in monoolein during high viscous injection
• Ladda ner fulltext (pdf) av Observations of phase changes in monoolein during high viscous injection

Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

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

Ingår i ACS Nanoscience Au, s. 119-127, 2022

• DOI för Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study
• Ladda ner fulltext (pdf) av Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

The Surface Composition of Amino Acid - Halide Salt Solutions is pH-Dependent

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

Ingår i Environmental Science: Atmospheres, 2022

• DOI för The Surface Composition of Amino Acid - Halide Salt Solutions is pH-Dependent
• Ladda ner fulltext (pdf) av The Surface Composition of Amino Acid - Halide Salt Solutions is pH-Dependent

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.

Ingår i Molecules, 2021

• DOI för Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status
• Ladda ner fulltext (pdf) av Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status

Protein orientation in time-dependent electric fields: orientation before destruction

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

Ingår i Biophysical Journal, s. 3709-3717, 2021

• DOI för Protein orientation in time-dependent electric fields: orientation before destruction
• Ladda ner fulltext (pdf) av Protein orientation in time-dependent electric fields: orientation before destruction

Reproducibility in the unfolding process of protein induced by an external electric field

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

Ingår i Chemical Science, s. 2030-2038, 2021

• DOI för Reproducibility in the unfolding process of protein induced by an external electric field
• Ladda ner fulltext (pdf) av Reproducibility in the unfolding process of protein induced by an external electric field

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.

Ingår i Journal of Synchrotron Radiation, s. 1296-1308, 2021

• DOI för Ultrafast dynamics and scattering of protic ionic liquids induced by XFEL pulses
• Ladda ner fulltext (pdf) av Ultrafast dynamics and scattering of protic ionic liquids induced by XFEL pulses

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

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18823-18829, 2021

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

Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations

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

Ingår i Journal of Physical Chemistry A, s. 4705-4714, 2021

• DOI för Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations
• Ladda ner fulltext (pdf) av Charge State Dependence of Amino Acid Propensity at Water Surface: Mechanisms Elucidated by Molecular Dynamics Simulations

Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

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

Ingår i The Journal of Physical Chemistry Letters, s. 6077-6083, 2020

• DOI för Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers
• Ladda ner fulltext (pdf) av Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

Temperature Dependence of X-ray-Induced Auger Processes in Liquid Water

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

Ingår i The Journal of Physical Chemistry Letters, s. 2497-2501, 2020

• DOI för Temperature Dependence of X-ray-Induced Auger Processes in Liquid Water
• Ladda ner fulltext (pdf) av Temperature Dependence of X-ray-Induced Auger Processes in Liquid Water

Dynamics of rare gas solids irradiated by electron beams

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

Ingår i Journal of Chemical Physics, 2020

• DOI för Dynamics of rare gas solids irradiated by electron beams
• Ladda ner fulltext (pdf) av Dynamics of rare gas solids irradiated by electron beams

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.

Ingår i IUCrJ, s. 1114-1123, 2020

• DOI för Recovery of undamaged electron-density maps in the presence of damage-induced partial coherence in singe-particle imaging
• Ladda ner fulltext (pdf) av Recovery of undamaged electron-density maps in the presence of damage-induced partial coherence in singe-particle imaging

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.

Ingår i Journal of Physics B, 2020

• DOI för 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

Ingår i Crystals, 2020

• DOI för A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography
• Ladda ner fulltext (pdf) av A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography

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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3264-3272, 2020

• DOI för Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries
• Ladda ner fulltext (pdf) av Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries

Is Radiation Damage the Limiting Factor in Single Particle Imaging with X-ray Free-Electron Lasers?

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

Ingår i Structural Dynamics, 2019

• DOI för Is Radiation Damage the Limiting Factor in Single Particle Imaging with X-ray Free-Electron Lasers?
• Ladda ner fulltext (pdf) av Is Radiation Damage the Limiting Factor in Single Particle Imaging with X-ray Free-Electron Lasers?

Femtosecond bond breaking and charge dynamics in ultracharged amino acids

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

Ingår i Journal of Chemical Physics, 2019

• DOI för Femtosecond bond breaking and charge dynamics in ultracharged amino acids
• Ladda ner fulltext (pdf) av Femtosecond bond breaking and charge dynamics in ultracharged amino acids

Femtosecond phase-transition in hard x-ray excited bismuth

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

Ingår i Scientific Reports, 2019

• DOI för Femtosecond phase-transition in hard x-ray excited bismuth
• Ladda ner fulltext (pdf) av Femtosecond phase-transition in hard x-ray excited bismuth

Site-specific X-ray induced dynamics in liquid methanol

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 15478-15486, 2019

• DOI för Site-specific X-ray induced dynamics in liquid methanol
• Ladda ner fulltext (pdf) av Site-specific X-ray induced dynamics in liquid methanol

Shifted Equilibria of Organic Acids and Bases in the Aqueous Surface Region

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 23281-23293, 2018

• DOI för Shifted Equilibria of Organic Acids and Bases in the Aqueous Surface Region
• Ladda ner fulltext (pdf) av Shifted Equilibria of Organic Acids and Bases in the Aqueous Surface Region

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.

Ingår i High Energy Density Physics, s. 93-98, 2018

• DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 5553-5566, 2018

• DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 12381-12389, 2018

• DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 27185-27191, 2018

• DOI för Strong Enrichment of Atmospherically Relevant Organic Ions at the Aqueous Interface: The Role of Ion Pairing and Cooperative Effects
• Ladda ner fulltext (pdf) av Strong Enrichment of Atmospherically Relevant Organic Ions at the Aqueous Interface: The Role of Ion Pairing and Cooperative Effects

Ultrafast non-thermal heating of water initiated by an X-ray laser

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

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 5652-5657, 2018

• DOI för Ultrafast non-thermal heating of water initiated by an X-ray laser
• Ladda ner fulltext (pdf) av Ultrafast non-thermal heating of water initiated by an X-ray laser

Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission

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

Ingår i IUCrJ, s. 778-784, 2017

• DOI för Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
• Ladda ner fulltext (pdf) av Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission

Controlling Protein Orientation in Vacuum Using Electric Fields

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

Ingår i The Journal of Physical Chemistry Letters, s. 4540-4544, 2017

• DOI för Controlling Protein Orientation in Vacuum Using Electric Fields
• Ladda ner fulltext (pdf) av Controlling Protein Orientation in Vacuum Using Electric Fields

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

Bergh, Magnus; Caleman, Carl

Ingår i Journal of Energetic Materials, s. 62-75, 2016

• DOI för 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.

Ingår i Structural Dynamics, 2015

• DOI för Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse
• Ladda ner fulltext (pdf) av Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse

Towards phasing using high X-ray intensity

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

Ingår i IUCrJ, s. 627-634, 2015

• DOI för Towards phasing using high X-ray intensity
• Ladda ner fulltext (pdf) av Towards phasing using high X-ray intensity

Single-molecule imaging with longer X-ray laser pulses

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

Ingår i IUCrJ, s. 661-674, 2015

• DOI för Single-molecule imaging with longer X-ray laser pulses
• Ladda ner fulltext (pdf) av Single-molecule imaging with longer X-ray laser pulses

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.

Ingår i Optics Express, s. 1213-1231, 2015

• DOI för 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.

Ingår i Journal of Synchrotron Radiation, s. 256-266, 2015

• DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 14036-14044, 2015

• DOI för Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers
• Ladda ner fulltext (pdf) av Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

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.

Ingår i Journal of Synchrotron Radiation, s. 225-238, 2015

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

Diffraction before destruction

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

Ingår i Philosophical Transactions of the Royal Society of London. Biological Sciences, s. 20130313, 2014

• DOI för 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.

Ingår i Physical Review Letters, 2014

• DOI för 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.

Ingår i Nature, s. 261-265, 2014

• DOI för 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.

Ingår i Chemical Science, s. 1745-1749, 2014

• DOI för 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.

Ingår i Nature Communications, 2013

• DOI för 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.

Ingår i Science, s. 227-230, 2013

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

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

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

Ingår i Optics Express, s. 2706-2716, 2012

• DOI för 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.

Ingår i Nature Methods, s. 259-262, 2012

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

Lipidic phase membrane protein serial femtosecond crystallography

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

Ingår i Nature Methods, s. 263-265, 2012

• DOI för Lipidic phase membrane protein serial femtosecond crystallography

Self-terminating diffraction gates femtosecond X-ray nanocrystallography measurements

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

Ingår i Nature Photonics, s. 35-40, 2012

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

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.

Ingår i Journal of Chemical Theory and Computation, s. 61-74, 2012

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

GROMACS molecule & liquid database

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

Ingår i Bioinformatics, s. 752-753, 2012

• DOI för GROMACS molecule & liquid database

High-resolution protein structure determination by serial femtosecond crystallography

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

Ingår i Science, s. 362-364, 2012

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

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

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 9537-9545, 2012

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

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

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 6838-6842, 2011

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

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.

Ingår i Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2011

• DOI för Saturated ablation in metal hydrides and acceleration of protons and deuterons to keV energies with a soft-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.

Ingår i ACS Nano, s. 139-146, 2011

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

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.

Ingår i Nature, s. 78-81, 2011

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

Femtosecond X-ray protein nanocrystallography

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

Ingår i Nature, s. 73-77, 2011

• DOI för Femtosecond X-ray protein nanocrystallography

Proteins, Lipids, and Water in the Gas Phase

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

Ingår i Macromolecular Bioscience, s. 50-59, 2011

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

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.

Ingår i Journal of Modern Optics, s. 1486-1497, 2011

• DOI för 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.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI för 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.

Ingår i High Energy Density Physics, s. 336-342, 2011

• DOI för 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.

Ingår i Journal of Physics B, s. 194015, 2010

• DOI för Femtosecond diffractive imaging of biological cells

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

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

Ingår i Europhysics letters, s. 18005, 2009

• DOI för Radiation damage in biological material: electronic properties and electron impact ionization in urea
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Structural stability of electrosprayed proteins: temperature and hydration effects

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8069-8078, 2009

• DOI för 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.

Ingår i Applied Physics Letters, s. 111104-111104-3, 2009

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

Picosecond Melting of Ice by an Infrared Laser Pulse

Caleman, Carl; van der Spoel, David

Ingår i Angewandte Chemie International Edition, s. 1417-1420, 2008

• DOI för 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.

Ingår i Journal of Applied Physics, 2008

• DOI för 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.

Ingår i Optics Express, s. 6036-6043, 2007

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

Evaporation from water clusters containing singly charged ions

Caleman, Carl; van der Spoel, David

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 5105-5111, 2007

• DOI för Evaporation from water clusters containing singly charged ions

Secondary Electron Cascade Dynamics in KI and CsI

Ortiz, Carlos; Caleman, Carl

Ingår i The Journal of Physical Chemistry C, s. 17442-17447, 2007

• DOI för Secondary Electron Cascade Dynamics in KI and CsI
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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.

Ingår i Physical Review Letters, s. 145502, 2007

• DOI för 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.

Ingår i Applied Physics Letters, s. 173128, 2007

• DOI för 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.

Ingår i Nature, s. 676-679, 2007

• DOI för Femtosecond time-delay X-ray holography

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

Caleman, Carl; van der Spoel, David

Ingår i Journal of Chemical Physics, s. 154508, 2006

• DOI för 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.

Ingår i Nature Physics, s. 839-843, 2006

• DOI för 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.

Ingår i Applied Physics A, s. 893-900, 2005

Clocking femtosecond X rays.

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

Ingår i Phys Rev Lett, s. 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.

Ingår i Phys Rev Lett, s. 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.

Ingår i APPLIED PHYSICS A: MATERIALS SCIENCE & PROCESSING, s. 893-900, 2005

Atomic-scale visualization of inertial dynamics.

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

Ingår i Science, s. 392-5, 2005

Auger electron cascades in water and ice

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

Ingår i Chemical Physics, s. 277-283, 2004

• DOI för Auger electron cascades in water and ice

Structural studies of melting on the picosecond time scale

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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 6344-6349, 2008

• DOI för 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

• Ladda ner fulltext (pdf) av Towards Single Molecule Imaging - Understanding Structural Transitions Using Ultrafast X-ray Sources and Computer Simulations

Ultrafast dynamics of water exposed to XFEL pulses

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

Ingår i Optics Damage and Materials Processing by EUV/X-ray Radiation VII, 2019

• DOI för 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.

Ingår i Proceedings of SPIE, 2012

• DOI för 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.

Ingår i DAMAGE TO VUV, EUV, AND X-RAY OPTICS III, 2011

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

Ultrafast x-ray measurements of inertial atomic-scale motion

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

Ingår i Quantum Electronics and Laser Science Conference, s. 742-744, 2005

Opportunities and challenges using short-pulse X-ray sources.

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

Ingår i Journal of Physics: Conference Series 21, s. 87-94, 2005

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

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.