---
_id: '33688'
author:
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved
THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular
Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905
apa: Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., & Sajadi,
M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions
distinctly modify intermolecular interactions of water. LibreCat University.
https://doi.org/10.5281/ZENODO.6514905
bibtex: '@book{Balos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title={Time resolved
THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular
interactions of water}, DOI={10.5281/ZENODO.6514905},
publisher={LibreCat University}, author={Balos, Vasileios and Kaliannan, Naveen
Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen},
year={2022} }'
chicago: Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf,
Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals
That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.
LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905.
ieee: V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi,
Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly
modify intermolecular interactions of water. LibreCat University, 2022.
mla: Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That
Cations and Anions Distinctly Modify Intermolecular Interactions of Water.
LibreCat University, 2022, doi:10.5281/ZENODO.6514905.
short: V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time
Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify
Intermolecular Interactions of Water, LibreCat University, 2022.
date_created: 2022-10-11T08:20:25Z
date_updated: 2022-10-11T08:20:45Z
department:
- _id: '613'
doi: 10.5281/ZENODO.6514905
publisher: LibreCat University
status: public
title: Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly
modify intermolecular interactions of water
type: research_data
user_id: '71051'
year: '2022'
...
---
_id: '33691'
abstract:
- lang: eng
text: Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate
gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness.
The films were differentiated in terms of porosity and roughness. The XPS N1s
core levels of the N2 gas in presence of the SiO2 samples showed variations in
width, binding energy and line shape. The width correlated with the surface charge
induced in the dielectric films upon X-ray irradiation. The observed different
binding energies observed for the N1s peak can only partly be associated with
intrinsic work function differences between the samples, opening the possibility
that the effect of physisorption at room temperature could be detected by a shift
in the measured binding energy. However, the signals also show an increasing asymmetry
with rising surface charge. This might be associated with the formation of vertical
electrical gradients within the dielectric porous thin films, which complicates
the assignment of binding energy positions to specific surface-related effects.
With the support of Monte Carlo and first principles density functional theory
calculations, the observed shifts were discussed in terms of the possible formation
of transitory dipoles upon N2 physisorption within the porous SiO2 films.
article_number: '154525'
article_type: original
author:
- first_name: Teresa
full_name: de los Arcos, Teresa
last_name: de los Arcos
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Varun
full_name: Raj Damerla, Varun
last_name: Raj Damerla
- first_name: Sabrina
full_name: Kollmann, Sabrina
last_name: Kollmann
- first_name: Pascal
full_name: Vieth, Pascal
last_name: Vieth
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation
of gas core levels for the determination of gas-solid interactions within dielectric
porous films by ambient pressure XPS. Applied Surface Science. 2022;604.
doi:10.1016/j.apsusc.2022.154525
apa: de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S.,
Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in
the interpretation of gas core levels for the determination of gas-solid interactions
within dielectric porous films by ambient pressure XPS. Applied Surface Science,
604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525
bibtex: '@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022,
title={Challenges in the interpretation of gas core levels for the determination
of gas-solid interactions within dielectric porous films by ambient pressure XPS},
volume={604}, DOI={10.1016/j.apsusc.2022.154525},
number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de
los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla,
Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne,
Thomas and Grundmeier, Guido}, year={2022} }'
chicago: Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla,
Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier.
“Challenges in the Interpretation of Gas Core Levels for the Determination of
Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.”
Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.
ieee: 'T. de los Arcos et al., “Challenges in the interpretation of gas core
levels for the determination of gas-solid interactions within dielectric porous
films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art.
no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.'
mla: de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core
Levels for the Determination of Gas-Solid Interactions within Dielectric Porous
Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525,
Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
short: T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P.
Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
date_created: 2022-10-11T08:22:25Z
date_updated: 2023-03-03T11:32:04Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '302'
- _id: '304'
doi: 10.1016/j.apsusc.2022.154525
intvolume: ' 604'
keyword:
- Surfaces
- Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
publication: Applied Surface Science
publication_identifier:
issn:
- 0169-4332
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Challenges in the interpretation of gas core levels for the determination of
gas-solid interactions within dielectric porous films by ambient pressure XPS
type: journal_article
user_id: '23547'
volume: 604
year: '2022'
...
---
_id: '33685'
abstract:
- lang: eng
text: In the spatial confinement of cylindrical mesopores with diameters of a few
nanometers, water molecules experience restrictions in hydrogen bonding. This
leads to a different behavior regarding the molecular orientational freedom (‘structure
of water') compared to the bulk liquid state. In addition to the pore size, the
behavior is also strongly affected by the strength of the pore wall-to-water interactions,
that is, the pore wall polarity. In this work, this is studied both experimentally
and theoretically. The surface polarity of mesoporous silica (SiO2) is modified
by functionalization with trimethylsilyl moieties, resulting in a change from
a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized
by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy
to investigate pore wall-to-water interactions leading to different structures
of water in the mesopore. Furthermore, the water's structure is studied theoretically
to gain deeper insight into the interfacial interactions. For this purpose, the
structure of water is analyzed by pairing densities, coordination, and angular
distributions with a novel adaptation of surface-specific sum-frequency generation
calculation for pore environments.
article_number: '2200245'
article_type: original
author:
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Marc
full_name: Hartmann, Marc
last_name: Hartmann
- first_name: Naveen
full_name: Kaliannan, Naveen
last_name: Kaliannan
- first_name: Waldemar
full_name: Keil, Waldemar
last_name: Keil
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
citation:
ama: Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20).
doi:10.1002/admi.202200245
apa: Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T.,
& Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence
of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20),
Article 2200245. https://doi.org/10.1002/admi.202200245
bibtex: '@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The
Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity},
volume={9}, DOI={10.1002/admi.202200245},
number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley},
author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan,
Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022}
}'
chicago: Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan,
Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica
Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces
9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.
ieee: 'C. Weinberger et al., “The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity,” Advanced Materials Interfaces,
vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.'
mla: Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores –
Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol.
9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M.
Tiemann, Advanced Materials Interfaces 9 (2022).
date_created: 2022-10-11T08:17:57Z
date_updated: 2023-03-03T11:33:24Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '304'
doi: 10.1002/admi.202200245
intvolume: ' 9'
issue: '20'
keyword:
- Mechanical Engineering
- Mechanics of Materials
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245
oa: '1'
publication: Advanced Materials Interfaces
publication_identifier:
issn:
- 2196-7350
- 2196-7350
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
type: journal_article
user_id: '23547'
volume: 9
year: '2022'
...
---
_id: '33493'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2022-09-28T05:25:10Z
date_updated: 2023-07-28T08:03:41Z
department:
- _id: '27'
- _id: '518'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '24135'
year: '2022'
...
---
_id: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33226'
abstract:
- lang: eng
text: A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
ground-state energy problem on gate-based quantum computers is presented. This
approach is based on the reduced density-matrix functional theory (RDMFT) formulation
of the electronic structure problem. For that purpose, the density-matrix functional
of the full system is decomposed into an indirectly coupled sum of density-matrix
functionals for all its subsystems using the adaptive cluster approximation to
RDMFT. The approximations involved in the decomposition and the adaptive cluster
approximation itself can be systematically converged to the exact result. The
solutions for the density-matrix functionals of the effective subsystems involves
a constrained minimization over many-particle states that are approximated by
parametrized trial states on the quantum computer similarly to the variational
quantum eigensolver. The independence of the density-matrix functionals of the
effective subsystems introduces a new level of parallelization and allows for
the computational treatment of much larger molecules on a quantum computer with
a given qubit count. In addition, for the proposed algorithm techniques are presented
to reduce the qubit count, the number of quantum programs, as well as its depth.
The evaluation of a density-matrix functional as the essential part of our approach
is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting
transmon qubits.
article_type: original
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Carsten
full_name: Bauer, Carsten
id: '90082'
last_name: Bauer
- first_name: Konstantin
full_name: Tamoev, Konstantin
id: '50177'
last_name: Tamoev
- first_name: Lukas
full_name: Mazur, Lukas
id: '90492'
last_name: Mazur
orcid: ' 0000-0001-6304-7082'
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry
on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160.
doi:10.1103/PhysRevResearch.4.033160
apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022).
Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys.
Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160
bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160},
journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade,
Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl,
Christian and Kühne, Thomas}, year={2022}, pages={033160} }'
chicago: 'Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian
Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.'
ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev.
Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.'
mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society,
2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev.
Research 4 (2022) 033160.
date_created: 2022-08-29T14:07:01Z
date_updated: 2023-08-02T15:04:22Z
department:
- _id: '27'
- _id: '518'
doi: 10.1103/PhysRevResearch.4.033160
intvolume: ' 4'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160
oa: '1'
page: '033160'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Rev. Research
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Parallel quantum chemistry on noisy intermediate-scale quantum computers
type: journal_article
user_id: '75963'
volume: 4
year: '2022'
...
---
_id: '46275'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2023-08-02T14:59:18Z
date_updated: 2023-08-02T15:00:47Z
department:
- _id: '27'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33684'
article_number: '102920'
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based
ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel
Computing. 2022;111. doi:10.1016/j.parco.2022.102920
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic
structure-based ab-initio molecular dynamics simulations with hundreds of millions
of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et
al._2022, title={Towards electronic structure-based ab-initio molecular dynamics
simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920},
number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade,
Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt,
Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and
Kühne, Thomas and et al.}, year={2022} }'
chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt,
Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio
Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel
Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular
dynamics simulations with hundreds of millions of atoms,” Parallel Computing,
vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.'
mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing,
vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst,
S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
date_created: 2022-10-11T08:17:02Z
date_updated: 2023-08-02T15:03:55Z
department:
- _id: '613'
- _id: '27'
- _id: '518'
doi: 10.1016/j.parco.2022.102920
intvolume: ' 111'
keyword:
- Artificial Intelligence
- Computer Graphics and Computer-Aided Design
- Computer Networks and Communications
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.sciencedirect.com/science/article/pii/S0167819122000242
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Parallel Computing
publication_identifier:
issn:
- 0167-8191
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Towards electronic structure-based ab-initio molecular dynamics simulations
with hundreds of millions of atoms
type: journal_article
user_id: '75963'
volume: 111
year: '2022'
...
---
_id: '33687'
article_number: '2206405'
author:
- first_name: Mateusz
full_name: Odziomek, Mateusz
last_name: Odziomek
- first_name: Paolo
full_name: Giusto, Paolo
last_name: Giusto
- first_name: Janina
full_name: Kossmann, Janina
last_name: Kossmann
- first_name: Nadezda V.
full_name: Tarakina, Nadezda V.
last_name: Tarakina
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Salvador M.
full_name: Rivadeneira, Salvador M.
last_name: Rivadeneira
- first_name: Waldemar
full_name: Keil, Waldemar
last_name: Keil
- first_name: Claudia
full_name: Schmidt, Claudia
id: '466'
last_name: Schmidt
orcid: 0000-0003-3179-9997
- first_name: Stefano
full_name: Mazzanti, Stefano
last_name: Mazzanti
- first_name: Oleksandr
full_name: Savateev, Oleksandr
last_name: Savateev
- first_name: Lorena
full_name: Perdigón‐Toro, Lorena
last_name: Perdigón‐Toro
- first_name: Dieter
full_name: Neher, Dieter
last_name: Neher
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Nieves
full_name: López‐Salas, Nieves
last_name: López‐Salas
citation:
ama: 'Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent
Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405'
apa: 'Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira,
S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher,
D., Kühne, T., Antonietti, M., & López‐Salas, N. (2022). “Red Carbon”: A Rediscovered
Covalent Crystalline Semiconductor. Advanced Materials, 34(40),
Article 2206405. https://doi.org/10.1002/adma.202206405'
bibtex: '@article{Odziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et
al._2022, title={“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor},
volume={34}, DOI={10.1002/adma.202206405},
number={402206405}, journal={Advanced Materials}, publisher={Wiley}, author={Odziomek,
Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske,
Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia
and Mazzanti, Stefano and Savateev, Oleksandr and et al.}, year={2022} }'
chicago: 'Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina,
Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’:
A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials
34, no. 40 (2022). https://doi.org/10.1002/adma.202206405.'
ieee: 'M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline
Semiconductor,” Advanced Materials, vol. 34, no. 40, Art. no. 2206405,
2022, doi: 10.1002/adma.202206405.'
mla: 'Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline
Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022,
doi:10.1002/adma.202206405.'
short: M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira,
W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T.
Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
date_created: 2022-10-11T08:19:29Z
date_updated: 2025-10-15T15:08:17Z
department:
- _id: '613'
- _id: '315'
doi: 10.1002/adma.202206405
intvolume: ' 34'
issue: '40'
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
publication: Advanced Materials
publication_identifier:
issn:
- 0935-9648
- 1521-4095
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: '“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor'
type: journal_article
user_id: '466'
volume: 34
year: '2022'
...
---
_id: '21207'
abstract:
- lang: eng
text: Simple thermal treatment of guanine at temperatures ranging from 600 to 700
°C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared
to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates
in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while
preserving the high selectivity values and C1N1 structure. Results indicate that
these new materials show a sorption mechanism a step closer to that of natural
CO2 caption proteins and based on metal free structural cryptopores.
author:
- first_name: Janina
full_name: Kossmann, Janina
last_name: Kossmann
- first_name: Diana
full_name: Piankova, Diana
last_name: Piankova
- first_name: Nadezda
full_name: V. Tarakina, Nadezda
last_name: V. Tarakina
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Johannes
full_name: Schmidt, Johannes
last_name: Schmidt
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Nieves
full_name: López-Salas, Nieves
last_name: López-Salas
citation:
ama: Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent
materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047
apa: Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt,
J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the
concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047
bibtex: '@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021,
title={Guanine condensates as covalent materials and the concept of cryptopores},
volume={172}, DOI={https://doi.org/10.1016/j.carbon.2020.10.047},
journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina,
Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and
Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }'
chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim
Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas.
“Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon
172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.'
ieee: J. Kossmann et al., “Guanine condensates as covalent materials and
the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.
mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the
Concept of Cryptopores.” Carbon, vol. 172, 2021, pp. 497–505, doi:https://doi.org/10.1016/j.carbon.2020.10.047.
short: J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt,
M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.
date_created: 2021-02-11T15:00:58Z
date_updated: 2022-01-06T06:54:49Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.carbon.2020.10.047
intvolume: ' 172'
keyword:
- CN
- Cryptopores
- Carbon dioxide capture
language:
- iso: eng
page: 497-505
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Carbon
publication_identifier:
issn:
- 0008-6223
status: public
title: Guanine condensates as covalent materials and the concept of cryptopores
type: journal_article
user_id: '71692'
volume: 172
year: '2021'
...
---
_id: '22220'
abstract:
- lang: eng
text: Abstract Developing resource-abundant and sustainable metal-free bifunctional
oxygen electrocatalysts is essential for the practical application of zinc–air
batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active
lone pair electrons can be promising for oxygen electrocatalysts, which, however,
suffers from low catalytic activity and poor electrochemical stability. Herein,
guided by density functional theory (DFT) calculations, an efficient metal-free
electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic
carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c
can efficiently regulate the electron transfer from BP to graphitic carbon nitride
and significantly promote the OOH* adsorption on phosphorus atoms. Impressively,
the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV
at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art
among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits
a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing
the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are
assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak
power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The
acquired insights into interfacial covalent bonds pave the way for the rational
design of new and affordable metal-free catalysts.
author:
- first_name: Xia
full_name: Wang, Xia
last_name: Wang
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Christine Joy
full_name: Querebillo, Christine Joy
last_name: Querebillo
- first_name: Zhongquan
full_name: Liao, Zhongquan
last_name: Liao
- first_name: Dongqi
full_name: Li, Dongqi
last_name: Li
- first_name: Kui
full_name: Lin, Kui
last_name: Lin
- first_name: Martin
full_name: Hantusch, Martin
last_name: Hantusch
- first_name: Zdeněk
full_name: Sofer, Zdeněk
last_name: Sofer
- first_name: Baohua
full_name: Li, Baohua
last_name: Li
- first_name: Ehrenfried
full_name: Zschech, Ehrenfried
last_name: Zschech
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent
Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen
Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D.,
Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne,
T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.
Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752
bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et
al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black
Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752},
number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam
Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi
and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech,
Ehrenfried and et al.}, year={2021}, pages={2008752} }'
chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan
Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.”
Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.'
ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials,
vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.'
mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials,
vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K.
Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini,
M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
date_created: 2021-05-21T12:38:41Z
date_updated: 2022-07-21T09:25:33Z
department:
- _id: '304'
doi: https://doi.org/10.1002/adma.202008752
intvolume: ' 33'
issue: '20'
keyword:
- 2D materials
- bifunctional oxygen electrocatalysts
- black phosphorus
- oxygen evolution reaction
- zinc–air batteries
language:
- iso: eng
page: '2008752'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advanced Materials
status: public
title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus
for Electrocatalytic Oxygen Reactions
type: journal_article
user_id: '71051'
volume: 33
year: '2021'
...
---
_id: '29700'
abstract:
- lang: eng
text: We have carried out an extensive search for stable polymorphs of carbon nitride
with C3N5 stoichiometry using the minima hopping method. Contrary to the widely
held opinion that stacked{,} planar{,} graphite-like structures are energetically
the most stable carbon nitride polymorphs for various nitrogen contents{,} we
find that this does not apply for nitrogen-rich materials owing to the high abundance
of N–N bonds. In fact{,} our results disclose novel morphologies with moieties
not previously considered for C3N5. We demonstrate that nitrogen-rich compounds
crystallize in a large variety of different structures due to particular characteristics
of their energy landscapes. The newly found low-energy structures of C3N5 have
band gaps within good agreement with the values measured in experimental studies.
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of
nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432.
doi:10.1039/D0CP06185A'
apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem.
Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A'
bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi,
Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432}
}'
chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically
Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem.
Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.'
ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs
of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys.,
vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.'
mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich
Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal
Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.'
short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
date_created: 2022-01-31T11:00:05Z
date_updated: 2022-07-21T09:26:33Z
department:
- _id: '304'
doi: 10.1039/D0CP06185A
intvolume: ' 23'
language:
- iso: eng
page: 6422-6432
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5
study'
type: journal_article
user_id: '71051'
volume: 23
year: '2021'
...
---
_id: '33653'
author:
- first_name: Andrei
full_name: Gurinov, Andrei
last_name: Gurinov
- first_name: Benedikt
full_name: Sieland, Benedikt
last_name: Sieland
- first_name: Andrey
full_name: Kuzhelev, Andrey
last_name: Kuzhelev
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Thomas
full_name: Prisner, Thomas
last_name: Prisner
- first_name: Jan
full_name: Paradies, Jan
id: '53339'
last_name: Paradies
orcid: 0000-0002-3698-668X
- first_name: Marc
full_name: Baldus, Marc
last_name: Baldus
- first_name: Konstantin L.
full_name: Ivanov, Konstantin L.
last_name: Ivanov
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
citation:
ama: Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing
Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie
International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
apa: Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner,
T., Paradies, J., Baldus, M., Ivanov, K. L., & Pylaeva, S. (2021). Mixed‐Valence
Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in
Solids. Angewandte Chemie International Edition, 60(28), 15371–15375.
https://doi.org/10.1002/anie.202103215
bibtex: '@article{Gurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021,
title={Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids}, volume={60}, DOI={10.1002/anie.202103215},
number={28}, journal={Angewandte Chemie International Edition}, publisher={Wiley},
author={Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty,
Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc
and Ivanov, Konstantin L. and Pylaeva, Svetlana}, year={2021}, pages={15371–15375}
}'
chicago: 'Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty,
Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov,
and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition
60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.'
ieee: 'A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for
Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International
Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.'
mla: Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser
Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition,
vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
short: A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner,
J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International
Edition 60 (2021) 15371–15375.
date_created: 2022-10-10T08:20:45Z
date_updated: 2022-12-09T12:19:12Z
department:
- _id: '613'
doi: 10.1002/anie.202103215
intvolume: ' 60'
issue: '28'
keyword:
- General Chemistry
- Catalysis
language:
- iso: eng
page: 15371-15375
publication: Angewandte Chemie International Edition
publication_identifier:
issn:
- 1433-7851
- 1521-3773
publication_status: published
publisher: Wiley
status: public
title: Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear
Polarization in Solids
type: journal_article
user_id: '60250'
volume: 60
year: '2021'
...
---
_id: '33643'
abstract:
- lang: eng
text: The origin of strong interactions between water molecules and porous
C2N surfaces is investigated by using a combination of model
materials, volumetric physisorption measurements, solid-state NMR spectroscopy,
and DFT calculations.
author:
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Ralf
full_name: Walczak, Ralf
last_name: Walczak
- first_name: Jan D.
full_name: Epping, Jan D.
last_name: Epping
- first_name: Sol
full_name: Youk, Sol
last_name: Youk
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
citation:
ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part
of carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti,
M., Kühne, T., & Oschatz, M. (2021). When water becomes an integral part of
carbon – combining theory and experiment to understand the zeolite-like water
adsorption properties of porous C2N materials. Journal of Materials
Chemistry A, 9(39), 22563–22572. https://doi.org/10.1039/d1ta05122a
bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021,
title={When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials}, volume={9}, DOI={10.1039/d1ta05122a},
number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping,
Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas
and Oschatz, Martin}, year={2021}, pages={22563–22572} }'
chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K.
Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes
an Integral Part of Carbon – Combining Theory and Experiment to Understand the
Zeolite-like Water Adsorption Properties of Porous C2N Materials.”
Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.'
ieee: 'J. J. Heske et al., “When water becomes an integral part of carbon
– combining theory and experiment to understand the zeolite-like water adsorption
properties of porous C2N materials,” Journal of Materials Chemistry
A, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.'
mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon
– Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption
Properties of Porous C2N Materials.” Journal of Materials Chemistry
A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.
short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti,
T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
date_created: 2022-10-10T08:08:53Z
date_updated: 2022-10-10T08:09:44Z
department:
- _id: '613'
doi: 10.1039/d1ta05122a
intvolume: ' 9'
issue: '39'
keyword:
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
- General Chemistry
language:
- iso: eng
page: 22563-22572
publication: Journal of Materials Chemistry A
publication_identifier:
issn:
- 2050-7488
- 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: When water becomes an integral part of carbon – combining theory and experiment
to understand the zeolite-like water adsorption properties of porous C2N
materials
type: journal_article
user_id: '71051'
volume: 9
year: '2021'
...
---
_id: '33645'
abstract:
- lang: eng
text: AbstractVibrational sum-frequency generation
(vSFG) spectroscopy allows the study of the structure and dynamics of interfacial
systems. In the present work, we provide a simple recipe, based on a narrowband
IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional
vSFG spectrum of water molecules at the air–water interface. Using this technique,
to study the time-dependent spectral evolution of hydrogen-bonded and free water
molecules, we demonstrate that at the interface, the vibrational spectral dynamics
of the free OH bond is faster than that of the bonded OH mode.
article_number: '2456'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed
from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific
Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
apa: Ojha, D., & Kühne, T. (2021). Hydrogen bond dynamics of interfacial water
molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy.
Scientific Reports, 11(1), Article 2456. https://doi.org/10.1038/s41598-021-81635-4
bibtex: '@article{Ojha_Kühne_2021, title={Hydrogen bond dynamics of interfacial
water molecules revealed from two-dimensional vibrational sum-frequency generation
spectroscopy}, volume={11}, DOI={10.1038/s41598-021-81635-4},
number={12456}, journal={Scientific Reports}, publisher={Springer Science and
Business Media LLC}, author={Ojha, Deepak and Kühne, Thomas}, year={2021} }'
chicago: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial
Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation
Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
ieee: 'D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules
revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”
Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.'
mla: Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water
Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.”
Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business
Media LLC, 2021, doi:10.1038/s41598-021-81635-4.
short: D. Ojha, T. Kühne, Scientific Reports 11 (2021).
date_created: 2022-10-10T08:12:00Z
date_updated: 2022-10-10T08:12:16Z
department:
- _id: '613'
doi: 10.1038/s41598-021-81635-4
intvolume: ' 11'
issue: '1'
keyword:
- Multidisciplinary
language:
- iso: eng
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional
vibrational sum-frequency generation spectroscopy
type: journal_article
user_id: '71051'
volume: 11
year: '2021'
...
---
_id: '33644'
author:
- first_name: Svetlana
full_name: Pylaeva, Svetlana
id: '78888'
last_name: Pylaeva
- first_name: Patrick
full_name: Marx, Patrick
last_name: Marx
- first_name: Gurjot
full_name: Singh, Gurjot
last_name: Singh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Roemelt, Michael
last_name: Roemelt
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
citation:
ama: Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence
Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical
Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
apa: Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., & Elgabarty,
H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating
Solids. The Journal of Physical Chemistry A, 125(3), 867–874. https://doi.org/10.1021/acs.jpca.0c11296
bibtex: '@article{Pylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title={Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}, volume={125},
DOI={10.1021/acs.jpca.0c11296},
number={3}, journal={The Journal of Physical Chemistry A}, publisher={American
Chemical Society (ACS)}, author={Pylaeva, Svetlana and Marx, Patrick and Singh,
Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}, year={2021},
pages={867–874} }'
chicago: 'Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt,
and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect
in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021):
867–74. https://doi.org/10.1021/acs.jpca.0c11296.'
ieee: 'S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic
Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The
Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:
10.1021/acs.jpca.0c11296.'
mla: Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser
Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol.
125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
short: S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal
of Physical Chemistry A 125 (2021) 867–874.
date_created: 2022-10-10T08:10:52Z
date_updated: 2022-10-10T08:11:18Z
department:
- _id: '613'
doi: 10.1021/acs.jpca.0c11296
intvolume: ' 125'
issue: '3'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 867-874
publication: The Journal of Physical Chemistry A
publication_identifier:
issn:
- 1089-5639
- 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '33649'
article_number: '2000269'
author:
- first_name: Jan
full_name: Kessler, Jan
id: '65425'
last_name: Kessler
orcid: 0000-0002-8705-6992
- first_name: Francesco
full_name: Calcavecchia, Francesco
last_name: Calcavecchia
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave
Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4).
doi:10.1002/adts.202000269
apa: Kessler, J., Calcavecchia, F., & Kühne, T. (2021). Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations,
4(4), Article 2000269. https://doi.org/10.1002/adts.202000269
bibtex: '@article{Kessler_Calcavecchia_Kühne_2021, title={Artificial Neural Networks
as Trial Wave Functions for Quantum Monte Carlo}, volume={4}, DOI={10.1002/adts.202000269},
number={42000269}, journal={Advanced Theory and Simulations}, publisher={Wiley},
author={Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}, year={2021}
}'
chicago: Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural
Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory
and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
ieee: 'J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as
Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations,
vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.'
mla: Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for
Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269,
Wiley, 2021, doi:10.1002/adts.202000269.
short: J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4
(2021).
date_created: 2022-10-10T08:15:23Z
date_updated: 2022-10-10T08:15:37Z
department:
- _id: '613'
doi: 10.1002/adts.202000269
intvolume: ' 4'
issue: '4'
keyword:
- Multidisciplinary
- Modeling and Simulation
- Numerical Analysis
- Statistics and Probability
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
issn:
- 2513-0390
- 2513-0390
publication_status: published
publisher: Wiley
status: public
title: Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
type: journal_article
user_id: '71051'
volume: 4
year: '2021'
...
---
_id: '33648'
article_number: '074107'
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7).
doi:10.1063/5.0037319
apa: Ghasemi, A., & Kühne, T. (2021). Artificial neural networks for the kinetic
energy functional of non-interacting fermions. The Journal of Chemical Physics,
154(7), Article 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7074107},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ghasemi,
Alireza and Kühne, Thomas}, year={2021} }'
chicago: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
ieee: 'A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy
functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic
Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics,
vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
short: A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
date_created: 2022-10-10T08:14:44Z
date_updated: 2022-10-10T08:14:57Z
department:
- _id: '613'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71051'
volume: 154
year: '2021'
...
---
_id: '33655'
abstract:
- lang: eng
text: "Abstract\r\n Dual-ion batteries
are considered to be an emerging viable energy storage technology owing to their
safety, high power capability, low cost, and scalability. Intercalation of anions
into a graphite positive electrode provides high operating voltage and improved
energy density to such dual-ion batteries. In this work, we have performed a combinatorial
study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
(PF\r\n \r\n\r\n\r\n
\ \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide
(TFSI−), via first-principles calculations. The structural
properties and energetics of the intercalation compounds are compared based on
different sizes, geometries, and the physical and chemical properties of the intercalated
anions. The staging mechanism of anion intercalation into graphite and the specific
capacities, and voltage profiles of the intercalated compounds are investigated.
A comparison regarding battery electrochemistry is also done with available experimental
observations. Our calculated intercalation energies and voltage profiles show
that the initial anion intercalation into graphite is less favorable than subsequent
ones for all the anions considered in this study. Although the effect of the size
of anions in a graphite cathode on various properties of the intercalated compounds
is not as significant as the size of cations in a graphite anode, some distinction
between the studied anions can still be made. Among the studied anions, the intercalation
compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
anions cause relatively small structural deformations of the graphite and have
the highest oxidative ability, highest onset voltage, and highest diffusion barrier
along the graphene sheets. The overall small diffusion barriers of the anions
within graphite explain the high rate capability of dual-ion batteries."
article_number: '085502'
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Gang
full_name: Wang, Gang
last_name: Wang
- first_name: Ali Shaygan
full_name: Nia, Ali Shaygan
last_name: Nia
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
of electrochemical anion intercalation into graphite. Materials Research Express.
2021;8(8). doi:10.1088/2053-1591/ac1965
apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T.
(2021). A combinatorial study of electrochemical anion intercalation into graphite.
Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965
bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965},
number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
study of electrochemical anion intercalation into graphite,” Materials Research
Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.'
mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP
Publishing, 2021, doi:10.1088/2053-1591/ac1965.
short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: ' 8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_id: '33658'
abstract:
- lang: eng
text: We demonstrate how to fully ascribe Raman peaks simulated using ab
initio molecular dynamics to specific vibrations in the structure at finite temperatures
by means of Wannier functions. Here, we adopt our newly introduced method for
the simulation of the Raman spectra in which the total polarizability of the system
is expressed as a sum over Wannier polarizabilities. The assignment is then based
on the calculation of partial Raman activities arising from self- and/or cross-correlations
between different types of Wannier functions in the system. Different types of
Wannier functions can be distinguished based on their spatial spread. To demonstrate
the predictive power of this approach, we applied it to the case of a cyclohexane
molecule in the gas phase and were able to fully assign the simulated Raman peaks.
article_number: '1212'
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite
Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule
in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212'
apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article
1212. https://doi.org/10.3390/mi12101212'
bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212},
number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar,
Pouya and Kühne, Thomas}, year={2021} }'
chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.'
ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra
at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane
Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212,
2021, doi: 10.3390/mi12101212.'
mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212,
MDPI AG, 2021, doi:10.3390/mi12101212.'
short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
date_created: 2022-10-10T08:24:47Z
date_updated: 2022-10-10T08:24:57Z
department:
- _id: '613'
doi: 10.3390/mi12101212
intvolume: ' 12'
issue: '10'
keyword:
- Electrical and Electronic Engineering
- Mechanical Engineering
- Control and Systems Engineering
language:
- iso: eng
publication: Micromachines
publication_identifier:
issn:
- 2072-666X
publication_status: published
publisher: MDPI AG
status: public
title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier
Polarizabilities: Application to Cyclohexane Molecule in Gas Phase'
type: journal_article
user_id: '71051'
volume: 12
year: '2021'
...