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Journal Articles

Ionization-induced proton and energy transfer in liquid water

Open Access
Ludger Inhester, Arturo Sopena Moros, Sam Macé, Caroline Arnold, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154503 (2025)
https://doi.org/10.1063/5.0258328
Published: April 2025
View articletitled, Ionization-induced proton and energy transfer in liquid water
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Journal Articles

Microscopic nonlinear optical response: Analysis and calculations with the Floquet–Bloch formalism

Open Access
Daria Popova-Gorelova, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 11, 014102 (2024)
https://doi.org/10.1063/4.0000220
Published: February 2024
View articletitled, Microscopic nonlinear optical response: Analysis and calculations with the Floquet–Bloch formalism
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Journal Articles

Low-pass spectral analysis of time-resolved serial femtosecond crystallography data

Editor’s PickOpen Access
Cecilia M. Casadei, Ahmad Hosseinizadeh, Spencer Bliven, Tobias Weinert, Jörg Standfuss, Russell Fung, Gebhard F. X. Schertler, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 10, 034101 (2023)
https://doi.org/10.1063/4.0000178
Published: May 2023
View articletitled, Low-pass spectral analysis of time-resolved serial femtosecond crystallography data
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Includes: Supplementary data
Journal Articles

Chemical effects on the dynamics of organic molecules irradiated with high intensity x rays

Open Access
Sourav Banerjee, Zoltan Jurek, Malik Muhammad Abdullah, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 9, 054101 (2022)
https://doi.org/10.1063/4.0000166
Published: October 2022
View articletitled, Chemical effects on the dynamics of organic molecules irradiated with high intensity x rays
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Journal Articles

Dynamics retrieval from stochastically weighted incomplete data by low-pass spectral analysis

FeaturedOpen Access
Cecilia M. Casadei, Ahmad Hosseinizadeh, Gebhard F. X. Schertler, Abbas Ourmazd, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 9, 044101 (2022)
https://doi.org/10.1063/4.0000156
Published: August 2022
View articletitled, Dynamics retrieval from stochastically weighted incomplete data by low-pass spectral analysis
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Journal Articles

Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics

Open Access
Yashoj Shakya, Ludger Inhester, Caroline Arnold, Ralph Welsch, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 8, 034102 (2021)
https://doi.org/10.1063/4.0000076
Published: May 2021
View articletitled, Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics
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Includes: Supplementary data
Journal Articles

A first encounter with the Hartree-Fock self-consistent-field method

Available to Purchase
Robin Santra, Michael Obermeyer
Journal: American Journal of Physics
Am. J. Phys. 89, 426–436 (2021)
https://doi.org/10.1119/10.0002644
Published: April 2021
View articletitled, A first encounter with the Hartree-Fock self-consistent-field method
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Journal Articles

Simulation of time-resolved x-ray absorption spectroscopy of ultrafast dynamics in particle-hole-excited 4‐(2-thienyl)-2,1,3-benzothiadiazole

Open Access
Khadijeh Khalili, Ludger Inhester, Caroline Arnold, Anders S. Gertsen, Jens Wenzel Andreasen, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 7, 044101 (2020)
https://doi.org/10.1063/4.0000016
Published: July 2020
View articletitled, Simulation of time-resolved x-ray absorption spectroscopy of ultrafast dynamics in particle-hole-excited 4‐(2-thienyl)-2,1,3-benzothiadiazole
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Includes: Supplementary data
Journal Articles

Detecting coherent core-hole wave-packet dynamics in N2 by time- and angle-resolved inner-shell photoelectron spectroscopy

Free
Ludger Inhester, Loren Greenman, Artem Rudenko, Daniel Rolles, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054107 (2019)
https://doi.org/10.1063/1.5109867
Published: August 2019
View articletitled, Detecting coherent core-hole wave-packet dynamics in N2 by time- and angle-resolved inner-shell photoelectron spectroscopy
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Journal Articles

Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy

Open Access
Khadijeh Khalili, Ludger Inhester, Caroline Arnold, Ralph Welsch, Jens Wenzel Andreasen, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 6, 044102 (2019)
https://doi.org/10.1063/1.5097653
Published: July 2019
View articletitled, Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy
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Includes: Supplementary data
Journal Articles

Time-resolved x-ray/optical pump-probe simulations on N2 molecules

Open Access
Athiya Mahmud Hanna, Oriol Vendrell, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 6, 024101 (2019)
https://doi.org/10.1063/1.5053995
Published: March 2019
View articletitled, Time-resolved x-ray/optical pump-probe simulations on N2 molecules
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Journal Articles

Simulated XUV photoelectron spectra of THz-pumped liquid water

Available to Purchase
Caroline Arnold, Ludger Inhester, Sergio Carbajo, Ralph Welsch, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 044505 (2019)
https://doi.org/10.1063/1.5054272
Published: January 2019
View articletitled, Simulated XUV photoelectron spectra of THz-pumped liquid water
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Includes: Supplementary data
Journal Articles

The fractal geometry of Hartree-Fock

ScilightAvailable to Purchase
Friethjof Theel, Antonia Karamatskou, Robin Santra
Journal: Chaos: An Interdisciplinary Journal of Nonlinear Science
Chaos 27, 123103 (2017)
https://doi.org/10.1063/1.5001681
Published: December 2017
View articletitled, The fractal geometry of Hartree-Fock
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Journal Articles

Calculation of x-ray scattering patterns from nanocrystals at high x-ray intensity

Open Access
Malik Muhammad Abdullah, Zoltan Jurek, Sang-Kil Son, Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 3, 054101 (2016)
https://doi.org/10.1063/1.4958887
Published: July 2016
View articletitled, Calculation of x-ray scattering patterns from nanocrystals at high x-ray intensity
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Journal Articles

Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

Open Access
Yajiang Hao (郝亚江), Ludger Inhester, Kota Hanasaki, Sang-Kil Son (손상길), Robin Santra
Journal: Structural Dynamics
Struct. Dyn. 2, 041707 (2015)
https://doi.org/10.1063/1.4919794
Published: May 2015
View articletitled, Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
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Journal Articles

Introducing many-body physics using atomic spectroscopy

Available to Purchase
Dietrich Krebs, Stefan Pabst, Robin Santra
Journal: American Journal of Physics
Am. J. Phys. 82, 113–122 (2014)
https://doi.org/10.1119/1.4827015
Published: February 2014
View articletitled, Introducing many-body physics using atomic spectroscopy
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Journal Articles

Role of electron-electron interference in ultrafast time-resolved imaging of electronic wavepackets

Available to Purchase
Gopal Dixit, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 134311 (2013)
https://doi.org/10.1063/1.4798321
Published: April 2013
View articletitled, Role of electron-electron interference in ultrafast time-resolved imaging of electronic wavepackets
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Journal Articles

Inner-shell single and double ionization potentials of aminophenol isomers

Available to Purchase
Nikolai V. Kryzhevoi, Robin Santra, Lorenz S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 084302 (2011)
https://doi.org/10.1063/1.3624393
Published: August 2011
View articletitled, Inner-shell single and double ionization potentials of aminophenol isomers
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Includes: Supplementary data
Journal Articles

Field-free molecular alignment for studies using x-ray pulses from a synchrotron radiation source

Available to Purchase
Phay J. Ho, Michelle R. Miller, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 154310 (2009)
https://doi.org/10.1063/1.3120608
Published: April 2009
View articletitled, Field-free molecular alignment for studies using x-ray pulses from a synchrotron radiation source
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Journal Articles

Rotational molecular dynamics of laser-manipulated bromotrifluoromethane studied by x-ray absorption

Available to Purchase
Christian Buth, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 134312 (2008)
https://doi.org/10.1063/1.2987365
Published: October 2008
View articletitled, Rotational molecular dynamics of laser-manipulated bromotrifluoromethane studied by x-ray absorption
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