TY - GEN
A1 - Ganose, Alex M.
A1 - Sahasrabuddhe, Hrushikesh
A1 - Asta, Mark
A1 - Beck, Kevin
A1 - Biswas, Tathagata
A1 - Bonkowski, Alexander
A1 - Bustamante, Joana
A1 - Chen, Xin
A1 - Chiang, Yuan
A1 - Chrzan, Daryl C.
A1 - Clary, Jacob
A1 - Cohen, Orion A.
A1 - Ertural, Christina
A1 - Gallant, Max C.
A1 - George, Janine
A1 - Gerits, Sophie
A1 - Goodall, Rhys E. A.
A1 - Guha, Rishabh D.
A1 - Hautier, Geoffroy
A1 - Horton, Matthew
A1 - Inizan, T. J.
A1 - Kaplan, Aaron D.
A1 - Kingsbury, Ryan S.
A1 - Kuner, Matthew C.
A1 - Li, Bryant
A1 - Linn, Xavier
A1 - McDermott, Matthew J.
A1 - Mohanakrishnan, Rohith Srinivaas
A1 - Naik, Aakash A.
A1 - Neaton, Jeffrey B.
A1 - Parmar, Shehan M.
A1 - Persson, Kristin A.
A1 - Petretto, Guido
A1 - Purcell, Thomas A. R.
A1 - Ricci, Francesco
A1 - Rich, Benjamin
A1 - Riebesell, Janosh
A1 - Rignanese, Gian-Marco
A1 - Rosen, Andrew S.
A1 - Scheffler, Matthias
A1 - Schmidt, Jonathan
A1 - Shen, Jimmy-Xuan
A1 - Sobolev, Andrei
A1 - Sundararaman, Ravishankar
A1 - Tezak, Cooper
A1 - Trinquet, Victor
A1 - Varley, Joel B.
A1 - Vigil-Fowler, Derek
A1 - Wang, Duo
A1 - Waroquiers, David
A1 - Wen, Mingjian
A1 - Yang, Han
A1 - Zheng, Hui
A1 - Zheng, Jiongzhi
A1 - Zhu, Zhuoying
A1 - Jain, Anubhav
T1 - Correction: Atomate2: Modular workflows for materials science
N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J.
PY - 2025
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297
DO - https://doi.org/10.1039/d5dd90036k
SN - 2635-098X
SP - 1
EP - 2
PB - Royal Society of Chemistry (RSC)
CY - Cambridge
AN - OPUS4-64029
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - INPR
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
N2 - We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - 3D Fourier Transform
KW - High resolution
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - X-ray scattering
KW - Metal organic framework
KW - Electron density map
KW - FFT
PY - 2023
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067
DO - https://doi.org/10.48550/arXiv.2303.13435
VL - Cornell University
SP - 1
EP - 12
PB - Ithaca, NY
AN - OPUS4-57206
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"
N2 - Summary:
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:
Paper abstract:
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - Scattering
KW - MOUSE
KW - Nanomaterials
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - 3D Fourier transform
KW - High resolution
KW - FFT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7764044
PB - Zenodo
CY - Geneva
AN - OPUS4-57207
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Bustamante, Joana
A1 - Ghata, Anupama
A1 - Naik, Aakash A.
A1 - Ertural, Christina
A1 - Ueltzen, Katharina
A1 - Zeier, Wolfgang G.
A1 - George, Janine
T1 - Thermal transport in Ag8T S6(T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study
N2 - Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy applications. In this work, we studied Ag8TS6 (T = Si, Ge, Sn) argyrodite family by combining chemical-bonding analysis, lattice vibrational properties simulation, and experimental measurements to investigate their structural and thermal transport properties. Furthermore, we propose a two-channel lattice-dynamics model based on Grüneisen-derived phonon lifetimes and compare it to an approach using machine-learned interatomic potentials. Both approaches are able to predict thermal conductivity in agreement with experimental lattice thermal conductivities along the whole temperature range, highlighting their potential suitability for future high-throughput predictions. Our findings also reveal a relationship between bond heterogeneity arising from weakly bonded Ag+ ions and occupied antibonding states in Ag–S and Ag–Ag interactions and strong anharmonicity, including large Grüneisen parameters, and low sound velocities, which are responsible for the low lattice thermal conductivity of Ag8SnS6, Ag8GeS6, and Ag8SiS6. We furthermore show that thermal and ionic conductivities in all three compounds are independent of each other and can likely be tuned individually.
KW - Thermal Conductivity
KW - Ionic Conductivity
KW - Machine Learning
KW - Materials Design
KW - Microstructure
KW - Bonding Analysis
KW - Anharmonicity
PY - 2026
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657076
DO - https://doi.org/10.1039/D5TA08709K
SN - 2050-7488
SP - 1
EP - 13
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-65707
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -