---
_id: '9658'
abstract:
- lang: eng
  text: Macroscopic models of nucleation provide powerful tools for understanding
    activated phase transition processes. These models do not provide atomistic insights
    and can thus sometimes lack material-specific descriptions. Here, we provide a
    comprehensive framework for constructing a continuum picture from an atomistic
    simulation of homogeneous nucleation. We use this framework to determine the equilibrium
    shape of the solid nucleus that forms inside bulk liquid for a Lennard-Jones potential.
    From this shape, we then extract the anisotropy of the solid-liquid interfacial
    free energy, by performing a reverse Wulff construction in the space of spherical
    harmonic expansions. We find that the shape of the nucleus is nearly spherical
    and that its anisotropy can be perfectly described using classical models.
article_number: '044103'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
- first_name: Gareth A.
  full_name: Tribello, Gareth A.
  last_name: Tribello
citation:
  ama: Cheng B, Ceriotti M, Tribello GA. Classical nucleation theory predicts the
    shape of the nucleus in homogeneous solidification. <i>The Journal of Chemical
    Physics</i>. 2020;152(4). doi:<a href="https://doi.org/10.1063/1.5134461">10.1063/1.5134461</a>
  apa: Cheng, B., Ceriotti, M., &#38; Tribello, G. A. (2020). Classical nucleation
    theory predicts the shape of the nucleus in homogeneous solidification. <i>The
    Journal of Chemical Physics</i>. AIP Publishing. <a href="https://doi.org/10.1063/1.5134461">https://doi.org/10.1063/1.5134461</a>
  chicago: Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation
    Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” <i>The
    Journal of Chemical Physics</i>. AIP Publishing, 2020. <a href="https://doi.org/10.1063/1.5134461">https://doi.org/10.1063/1.5134461</a>.
  ieee: B. Cheng, M. Ceriotti, and G. A. Tribello, “Classical nucleation theory predicts
    the shape of the nucleus in homogeneous solidification,” <i>The Journal of Chemical
    Physics</i>, vol. 152, no. 4. AIP Publishing, 2020.
  ista: Cheng B, Ceriotti M, Tribello GA. 2020. Classical nucleation theory predicts
    the shape of the nucleus in homogeneous solidification. The Journal of Chemical
    Physics. 152(4), 044103.
  mla: Cheng, Bingqing, et al. “Classical Nucleation Theory Predicts the Shape of
    the Nucleus in Homogeneous Solidification.” <i>The Journal of Chemical Physics</i>,
    vol. 152, no. 4, 044103, AIP Publishing, 2020, doi:<a href="https://doi.org/10.1063/1.5134461">10.1063/1.5134461</a>.
  short: B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152
    (2020).
date_created: 2021-07-15T07:22:24Z
date_published: 2020-01-31T00:00:00Z
date_updated: 2023-02-23T14:03:55Z
day: '31'
doi: 10.1063/1.5134461
extern: '1'
external_id:
  arxiv:
  - '1910.13481'
  pmid:
  - '32007057'
intvolume: '       152'
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://pure.qub.ac.uk/en/publications/classical-nucleation-theory-predicts-the-shape-of-the-nucleus-in-homogeneous-solidification(56af848b-eee8-4e9b-93cf-667373e4a49b).html
month: '01'
oa: 1
oa_version: Submitted Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
  eissn:
  - 1089-7690
  issn:
  - 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Classical nucleation theory predicts the shape of the nucleus in homogeneous
  solidification
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 152
year: '2020'
...
---
_id: '9664'
abstract:
- lang: eng
  text: Equilibrium molecular dynamics simulations, in combination with the Green-Kubo
    (GK) method, have been extensively used to compute the thermal conductivity of
    liquids. However, the GK method relies on an ambiguous definition of the microscopic
    heat flux, which depends on how one chooses to distribute energies over atoms.
    This ambiguity makes it problematic to employ the GK method for systems with nonpairwise
    interactions. In this work, we show that the hydrodynamic description of thermally
    driven density fluctuations can be used to obtain the thermal conductivity of
    a bulk fluid unambiguously, thereby bypassing the need to define the heat flux.
    We verify that, for a model fluid with only pairwise interactions, our method
    yields estimates of thermal conductivity consistent with the GK approach. We apply
    our approach to compute the thermal conductivity of a nonpairwise additive water
    model at supercritical conditions, and of a liquid hydrogen system described by
    a machine-learning interatomic potential, at 33 GPa and 2000 K.
article_number: '130602'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Daan
  full_name: Frenkel, Daan
  last_name: Frenkel
citation:
  ama: Cheng B, Frenkel D. Computing the heat conductivity of fluids from density
    fluctuations. <i>Physical Review Letters</i>. 2020;125(13). doi:<a href="https://doi.org/10.1103/physrevlett.125.130602">10.1103/physrevlett.125.130602</a>
  apa: Cheng, B., &#38; Frenkel, D. (2020). Computing the heat conductivity of fluids
    from density fluctuations. <i>Physical Review Letters</i>. American Physical Society.
    <a href="https://doi.org/10.1103/physrevlett.125.130602">https://doi.org/10.1103/physrevlett.125.130602</a>
  chicago: Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of
    Fluids from Density Fluctuations.” <i>Physical Review Letters</i>. American Physical
    Society, 2020. <a href="https://doi.org/10.1103/physrevlett.125.130602">https://doi.org/10.1103/physrevlett.125.130602</a>.
  ieee: B. Cheng and D. Frenkel, “Computing the heat conductivity of fluids from density
    fluctuations,” <i>Physical Review Letters</i>, vol. 125, no. 13. American Physical
    Society, 2020.
  ista: Cheng B, Frenkel D. 2020. Computing the heat conductivity of fluids from density
    fluctuations. Physical Review Letters. 125(13), 130602.
  mla: Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids
    from Density Fluctuations.” <i>Physical Review Letters</i>, vol. 125, no. 13,
    130602, American Physical Society, 2020, doi:<a href="https://doi.org/10.1103/physrevlett.125.130602">10.1103/physrevlett.125.130602</a>.
  short: B. Cheng, D. Frenkel, Physical Review Letters 125 (2020).
date_created: 2021-07-15T12:15:14Z
date_published: 2020-09-25T00:00:00Z
date_updated: 2021-08-09T12:35:58Z
day: '25'
doi: 10.1103/physrevlett.125.130602
extern: '1'
external_id:
  arxiv:
  - '2005.07562'
  pmid:
  - '33034481'
intvolume: '       125'
issue: '13'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/2005.07562
month: '09'
oa: 1
oa_version: Preprint
pmid: 1
publication: Physical Review Letters
publication_identifier:
  eissn:
  - 1079-7114
  issn:
  - 0031-9007
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Computing the heat conductivity of fluids from density fluctuations
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 125
year: '2020'
...
---
OA_place: publisher
OA_type: hybrid
_id: '9666'
abstract:
- lang: eng
  text: Predicting phase stabilities of crystal polymorphs is central to computational
    materials science and chemistry. Such predictions are challenging because they
    first require searching for potential energy minima and then performing arduous
    free-energy calculations to account for entropic effects at finite temperatures.
    Here, we develop a framework that facilitates such predictions by exploiting all
    the information obtained from random searches of crystal structures. This framework
    combines automated clustering, classification and visualisation of crystal structures
    with machine-learning estimation of their enthalpy and entropy. We demonstrate
    the framework on the technologically important system of TiO2, which has many
    polymorphs, without relying on prior knowledge of known phases. We find a number
    of new phases and predict the phase diagram and metastabilities of crystal polymorphs
    at 1600 K, benchmarking the results against full free-energy calculations.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Aleks
  full_name: Reinhardt, Aleks
  last_name: Reinhardt
- first_name: Chris J.
  full_name: Pickard, Chris J.
  last_name: Pickard
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
citation:
  ama: Reinhardt A, Pickard CJ, Cheng B. Predicting the phase diagram of titanium
    dioxide with random search and pattern recognition. <i>Physical Chemistry Chemical
    Physics</i>. 2020;22(22):12697-12705. doi:<a href="https://doi.org/10.1039/d0cp02513e">10.1039/d0cp02513e</a>
  apa: Reinhardt, A., Pickard, C. J., &#38; Cheng, B. (2020). Predicting the phase
    diagram of titanium dioxide with random search and pattern recognition. <i>Physical
    Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href="https://doi.org/10.1039/d0cp02513e">https://doi.org/10.1039/d0cp02513e</a>
  chicago: Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the
    Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.”
    <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2020.
    <a href="https://doi.org/10.1039/d0cp02513e">https://doi.org/10.1039/d0cp02513e</a>.
  ieee: A. Reinhardt, C. J. Pickard, and B. Cheng, “Predicting the phase diagram of
    titanium dioxide with random search and pattern recognition,” <i>Physical Chemistry
    Chemical Physics</i>, vol. 22, no. 22. Royal Society of Chemistry, pp. 12697–12705,
    2020.
  ista: Reinhardt A, Pickard CJ, Cheng B. 2020. Predicting the phase diagram of titanium
    dioxide with random search and pattern recognition. Physical Chemistry Chemical
    Physics. 22(22), 12697–12705.
  mla: Reinhardt, Aleks, et al. “Predicting the Phase Diagram of Titanium Dioxide
    with Random Search and Pattern Recognition.” <i>Physical Chemistry Chemical Physics</i>,
    vol. 22, no. 22, Royal Society of Chemistry, 2020, pp. 12697–705, doi:<a href="https://doi.org/10.1039/d0cp02513e">10.1039/d0cp02513e</a>.
  short: A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics
    22 (2020) 12697–12705.
date_created: 2021-07-15T12:37:27Z
date_published: 2020-06-14T00:00:00Z
date_updated: 2024-10-16T12:29:54Z
day: '14'
ddc:
- '530'
doi: 10.1039/d0cp02513e
extern: '1'
external_id:
  arxiv:
  - '1909.08934'
  pmid:
  - '32459228'
file:
- access_level: open_access
  checksum: 0a6872972b1b2e60f9095d39b01753fa
  content_type: application/pdf
  creator: asandaue
  date_created: 2021-07-15T12:43:51Z
  date_updated: 2021-07-15T12:43:51Z
  file_id: '9667'
  file_name: 202_PhysicalChemistryChemicalPhysics_Reinhardt.pdf
  file_size: 3151206
  relation: main_file
  success: 1
file_date_updated: 2021-07-15T12:43:51Z
has_accepted_license: '1'
intvolume: '        22'
issue: '22'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
month: '06'
oa: 1
oa_version: Published Version
page: 12697-12705
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
  eissn:
  - 1463-9084
  issn:
  - 1463-9076
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Predicting the phase diagram of titanium dioxide with random search and pattern
  recognition
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/3.0/legalcode
  name: Creative Commons Attribution 3.0 Unported (CC BY 3.0)
  short: CC BY (3.0)
type: journal_article
user_id: 0043cee0-e5fc-11ee-9736-f83bc23afbf0
volume: 22
year: '2020'
...
---
_id: '9671'
abstract:
- lang: eng
  text: Water molecules can arrange into a liquid with complex hydrogen-bond networks
    and at least 17 experimentally confirmed ice phases with enormous structural diversity.
    It remains a puzzle how or whether this multitude of arrangements in different
    phases of water are related. Here we investigate the structural similarities between
    liquid water and a comprehensive set of 54 ice phases in simulations, by directly
    comparing their local environments using general atomic descriptors, and also
    by demonstrating that a machine-learning potential trained on liquid water alone
    can predict the densities, lattice energies, and vibrational properties of the
    ices. The finding that the local environments characterising the different ice
    phases are found in water sheds light on the phase behavior of water, and rationalizes
    the transferability of water models between different phases.
article_number: '5757'
article_processing_charge: No
article_type: original
author:
- first_name: Bartomeu
  full_name: Monserrat, Bartomeu
  last_name: Monserrat
- first_name: Jan Gerit
  full_name: Brandenburg, Jan Gerit
  last_name: Brandenburg
- first_name: Edgar A.
  full_name: Engel, Edgar A.
  last_name: Engel
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
citation:
  ama: Monserrat B, Brandenburg JG, Engel EA, Cheng B. Liquid water contains the building
    blocks of diverse ice phases. <i>Nature Communications</i>. 2020;11(1). doi:<a
    href="https://doi.org/10.1038/s41467-020-19606-y">10.1038/s41467-020-19606-y</a>
  apa: Monserrat, B., Brandenburg, J. G., Engel, E. A., &#38; Cheng, B. (2020). Liquid
    water contains the building blocks of diverse ice phases. <i>Nature Communications</i>.
    Springer Nature. <a href="https://doi.org/10.1038/s41467-020-19606-y">https://doi.org/10.1038/s41467-020-19606-y</a>
  chicago: Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing
    Cheng. “Liquid Water Contains the Building Blocks of Diverse Ice Phases.” <i>Nature
    Communications</i>. Springer Nature, 2020. <a href="https://doi.org/10.1038/s41467-020-19606-y">https://doi.org/10.1038/s41467-020-19606-y</a>.
  ieee: B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Liquid water
    contains the building blocks of diverse ice phases,” <i>Nature Communications</i>,
    vol. 11, no. 1. Springer Nature, 2020.
  ista: Monserrat B, Brandenburg JG, Engel EA, Cheng B. 2020. Liquid water contains
    the building blocks of diverse ice phases. Nature Communications. 11(1), 5757.
  mla: Monserrat, Bartomeu, et al. “Liquid Water Contains the Building Blocks of Diverse
    Ice Phases.” <i>Nature Communications</i>, vol. 11, no. 1, 5757, Springer Nature,
    2020, doi:<a href="https://doi.org/10.1038/s41467-020-19606-y">10.1038/s41467-020-19606-y</a>.
  short: B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, Nature Communications
    11 (2020).
date_created: 2021-07-15T14:01:35Z
date_published: 2020-11-13T00:00:00Z
date_updated: 2023-02-23T14:04:25Z
day: '13'
ddc:
- '530'
- '540'
doi: 10.1038/s41467-020-19606-y
extern: '1'
file:
- access_level: open_access
  checksum: 1edd9b6d8fa791f8094d87bd6453955b
  content_type: application/pdf
  creator: asandaue
  date_created: 2021-07-15T14:05:45Z
  date_updated: 2021-07-15T14:05:45Z
  file_id: '9672'
  file_name: 2020_NatureCommunications_Monserrat.pdf
  file_size: 1385954
  relation: main_file
  success: 1
file_date_updated: 2021-07-15T14:05:45Z
has_accepted_license: '1'
intvolume: '        11'
issue: '1'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
publication: Nature Communications
publication_identifier:
  eissn:
  - 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Liquid water contains the building blocks of diverse ice phases
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 11
year: '2020'
...
---
_id: '9675'
abstract:
- lang: eng
  text: The visualization of data is indispensable in scientific research, from the
    early stages when human insight forms to the final step of communicating results.
    In computational physics, chemistry and materials science, it can be as simple
    as making a scatter plot or as straightforward as looking through the snapshots
    of atomic positions manually. However, as a result of the "big data" revolution,
    these conventional approaches are often inadequate. The widespread adoption of
    high-throughput computation for materials discovery and the associated community-wide
    repositories have given rise to data sets that contain an enormous number of compounds
    and atomic configurations. A typical data set contains thousands to millions of
    atomic structures, along with a diverse range of properties such as formation
    energies, band gaps, or bioactivities.It would thus be desirable to have a data-driven
    and automated framework for visualizing and analyzing such structural data sets.
    The key idea is to construct a low-dimensional representation of the data, which
    facilitates navigation, reveals underlying patterns, and helps to identify data
    points with unusual attributes. Such data-intensive maps, often employing machine
    learning methods, are appearing more and more frequently in the literature. However,
    to the wider community, it is not always transparent how these maps are made and
    how they should be interpreted. Furthermore, while these maps undoubtedly serve
    a decorative purpose in academic publications, it is not always apparent what
    extra information can be garnered from reading or making them.This Account attempts
    to answer such questions. We start with a concise summary of the theory of representing
    chemical environments, followed by the introduction of a simple yet practical
    conceptual approach for generating structure maps in a generic and automated manner.
    Such analysis and mapping is made nearly effortless by employing the newly developed
    software tool ASAP. To showcase the applicability to a wide variety of systems
    in chemistry and materials science, we provide several illustrative examples,
    including crystalline and amorphous materials, interfaces, and organic molecules.
    In these examples, the maps not only help to sift through large data sets but
    also reveal hidden patterns that could be easily missed using conventional analyses.The
    explosion in the amount of computed information in chemistry and materials science
    has made visualization into a science in itself. Not only have we benefited from
    exploiting these visualization methods in previous works, we also believe that
    the automated mapping of data sets will in turn stimulate further creativity and
    exploration, as well as ultimately feed back into future advances in the respective
    fields.
article_processing_charge: No
article_type: original
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Ryan-Rhys
  full_name: Griffiths, Ryan-Rhys
  last_name: Griffiths
- first_name: Simon
  full_name: Wengert, Simon
  last_name: Wengert
- first_name: Christian
  full_name: Kunkel, Christian
  last_name: Kunkel
- first_name: Tamas
  full_name: Stenczel, Tamas
  last_name: Stenczel
- first_name: Bonan
  full_name: Zhu, Bonan
  last_name: Zhu
- first_name: Volker L.
  full_name: Deringer, Volker L.
  last_name: Deringer
- first_name: Noam
  full_name: Bernstein, Noam
  last_name: Bernstein
- first_name: Johannes T.
  full_name: Margraf, Johannes T.
  last_name: Margraf
- first_name: Karsten
  full_name: Reuter, Karsten
  last_name: Reuter
- first_name: Gabor
  full_name: Csanyi, Gabor
  last_name: Csanyi
citation:
  ama: Cheng B, Griffiths R-R, Wengert S, et al. Mapping materials and molecules.
    <i>Accounts of Chemical Research</i>. 2020;53(9):1981-1991. doi:<a href="https://doi.org/10.1021/acs.accounts.0c00403">10.1021/acs.accounts.0c00403</a>
  apa: Cheng, B., Griffiths, R.-R., Wengert, S., Kunkel, C., Stenczel, T., Zhu, B.,
    … Csanyi, G. (2020). Mapping materials and molecules. <i>Accounts of Chemical
    Research</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.accounts.0c00403">https://doi.org/10.1021/acs.accounts.0c00403</a>
  chicago: Cheng, Bingqing, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel,
    Tamas Stenczel, Bonan Zhu, Volker L. Deringer, et al. “Mapping Materials and Molecules.”
    <i>Accounts of Chemical Research</i>. American Chemical Society, 2020. <a href="https://doi.org/10.1021/acs.accounts.0c00403">https://doi.org/10.1021/acs.accounts.0c00403</a>.
  ieee: B. Cheng <i>et al.</i>, “Mapping materials and molecules,” <i>Accounts of
    Chemical Research</i>, vol. 53, no. 9. American Chemical Society, pp. 1981–1991,
    2020.
  ista: Cheng B, Griffiths R-R, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL,
    Bernstein N, Margraf JT, Reuter K, Csanyi G. 2020. Mapping materials and molecules.
    Accounts of Chemical Research. 53(9), 1981–1991.
  mla: Cheng, Bingqing, et al. “Mapping Materials and Molecules.” <i>Accounts of Chemical
    Research</i>, vol. 53, no. 9, American Chemical Society, 2020, pp. 1981–91, doi:<a
    href="https://doi.org/10.1021/acs.accounts.0c00403">10.1021/acs.accounts.0c00403</a>.
  short: B. Cheng, R.-R. Griffiths, S. Wengert, C. Kunkel, T. Stenczel, B. Zhu, V.L.
    Deringer, N. Bernstein, J.T. Margraf, K. Reuter, G. Csanyi, Accounts of Chemical
    Research 53 (2020) 1981–1991.
date_created: 2021-07-16T06:25:53Z
date_published: 2020-08-14T00:00:00Z
date_updated: 2021-11-24T15:54:41Z
day: '14'
doi: 10.1021/acs.accounts.0c00403
extern: '1'
external_id:
  pmid:
  - '32794697'
intvolume: '        53'
issue: '9'
language:
- iso: eng
month: '08'
oa_version: None
page: 1981-1991
pmid: 1
publication: Accounts of Chemical Research
publication_identifier:
  eissn:
  - 1520-4898
  issn:
  - 0001-4842
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Mapping materials and molecules
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 53
year: '2020'
...
---
_id: '9685'
abstract:
- lang: eng
  text: Hydrogen, the simplest and most abundant element in the Universe, develops
    a remarkably complex behaviour upon compression^1. Since Wigner predicted the
    dissociation and metallization of solid hydrogen at megabar pressures almost a
    century ago^2, several efforts have been made to explain the many unusual properties
    of dense hydrogen, including a rich and poorly understood solid polymorphism^1,3-5,
    an anomalous melting line6 and the possible transition to a superconducting state^7.
    Experiments at such extreme conditions are challenging and often lead to hard-to-interpret
    and controversial observations, whereas theoretical investigations are constrained
    by the huge computational cost of sufficiently accurate quantum mechanical calculations.
    Here we present a theoretical study of the phase diagram of dense hydrogen that
    uses machine learning to 'learn' potential-energy surfaces and interatomic forces
    from reference calculations and then predict them at low computational cost, overcoming
    length- and timescale limitations. We reproduce both the re-entrant melting behaviour
    and the polymorphism of the solid phase. Simulations using our machine-learning-based
    potentials provide evidence for a continuous molecular-to-atomic transition in
    the liquid, with no first-order transition observed above the melting line. This
    suggests a smooth transition between insulating and metallic layers in giant gas
    planets, and reconciles existing discrepancies between experiments as a manifestation
    of supercritical behaviour.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Guglielmo
  full_name: Mazzola, Guglielmo
  last_name: Mazzola
- first_name: Chris J.
  full_name: Pickard, Chris J.
  last_name: Pickard
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: Cheng B, Mazzola G, Pickard CJ, Ceriotti M. Evidence for supercritical behaviour
    of high-pressure liquid hydrogen. <i>Nature</i>. 2020;585(7824):217-220. doi:<a
    href="https://doi.org/10.1038/s41586-020-2677-y">10.1038/s41586-020-2677-y</a>
  apa: Cheng, B., Mazzola, G., Pickard, C. J., &#38; Ceriotti, M. (2020). Evidence
    for supercritical behaviour of high-pressure liquid hydrogen. <i>Nature</i>. Springer
    Nature. <a href="https://doi.org/10.1038/s41586-020-2677-y">https://doi.org/10.1038/s41586-020-2677-y</a>
  chicago: Cheng, Bingqing, Guglielmo Mazzola, Chris J. Pickard, and Michele Ceriotti.
    “Evidence for Supercritical Behaviour of High-Pressure Liquid Hydrogen.” <i>Nature</i>.
    Springer Nature, 2020. <a href="https://doi.org/10.1038/s41586-020-2677-y">https://doi.org/10.1038/s41586-020-2677-y</a>.
  ieee: B. Cheng, G. Mazzola, C. J. Pickard, and M. Ceriotti, “Evidence for supercritical
    behaviour of high-pressure liquid hydrogen,” <i>Nature</i>, vol. 585, no. 7824.
    Springer Nature, pp. 217–220, 2020.
  ista: Cheng B, Mazzola G, Pickard CJ, Ceriotti M. 2020. Evidence for supercritical
    behaviour of high-pressure liquid hydrogen. Nature. 585(7824), 217–220.
  mla: Cheng, Bingqing, et al. “Evidence for Supercritical Behaviour of High-Pressure
    Liquid Hydrogen.” <i>Nature</i>, vol. 585, no. 7824, Springer Nature, 2020, pp.
    217–20, doi:<a href="https://doi.org/10.1038/s41586-020-2677-y">10.1038/s41586-020-2677-y</a>.
  short: B. Cheng, G. Mazzola, C.J. Pickard, M. Ceriotti, Nature 585 (2020) 217–220.
date_created: 2021-07-19T09:17:49Z
date_published: 2020-09-10T00:00:00Z
date_updated: 2021-08-09T12:38:01Z
day: '10'
doi: 10.1038/s41586-020-2677-y
extern: '1'
external_id:
  arxiv:
  - '1906.03341'
  pmid:
  - '32908269'
intvolume: '       585'
issue: '7824'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1906.03341
month: '09'
oa: 1
oa_version: Preprint
page: 217-220
pmid: 1
publication: Nature
publication_identifier:
  eissn:
  - 1476-4687
  issn:
  - 0028-0836
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Evidence for supercritical behaviour of high-pressure liquid hydrogen
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 585
year: '2020'
...
---
_id: '9699'
abstract:
- lang: eng
  text: "We investigate the structural similarities between liquid water and 53 ices,
    including 20 known crystalline phases. We base such similarity comparison on the
    local environments that consist of atoms within a certain cutoff radius of a central
    atom. We reveal that liquid water explores the local environments of the diverse
    ice phases, by directly comparing the environments in these phases using general
    atomic descriptors, and also by demonstrating that a machine-learning potential
    trained on liquid water alone can predict the densities, the lattice energies,
    and vibrational properties of the\r\nices. The finding that the local environments
    characterising the different ice phases are found in water sheds light on water
    phase behaviors, and rationalizes the transferability of water models between
    different phases."
article_number: '2006.13316'
article_processing_charge: No
arxiv: 1
author:
- first_name: Bartomeu
  full_name: Monserrat, Bartomeu
  last_name: Monserrat
- first_name: Jan Gerit
  full_name: Brandenburg, Jan Gerit
  last_name: Brandenburg
- first_name: Edgar A.
  full_name: Engel, Edgar A.
  last_name: Engel
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
citation:
  ama: 'Monserrat B, Brandenburg JG, Engel EA, Cheng B. Extracting ice phases from
    liquid water: Why a machine-learning water model generalizes so well. <i>arXiv</i>.
    doi:<a href="https://doi.org/10.48550/arXiv.2006.13316">10.48550/arXiv.2006.13316</a>'
  apa: 'Monserrat, B., Brandenburg, J. G., Engel, E. A., &#38; Cheng, B. (n.d.). Extracting
    ice phases from liquid water: Why a machine-learning water model generalizes so
    well. <i>arXiv</i>. <a href="https://doi.org/10.48550/arXiv.2006.13316">https://doi.org/10.48550/arXiv.2006.13316</a>'
  chicago: 'Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing
    Cheng. “Extracting Ice Phases from Liquid Water: Why a Machine-Learning Water
    Model Generalizes so Well.” <i>ArXiv</i>, n.d. <a href="https://doi.org/10.48550/arXiv.2006.13316">https://doi.org/10.48550/arXiv.2006.13316</a>.'
  ieee: 'B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Extracting ice
    phases from liquid water: Why a machine-learning water model generalizes so well,”
    <i>arXiv</i>. .'
  ista: 'Monserrat B, Brandenburg JG, Engel EA, Cheng B. Extracting ice phases from
    liquid water: Why a machine-learning water model generalizes so well. arXiv, 2006.13316.'
  mla: 'Monserrat, Bartomeu, et al. “Extracting Ice Phases from Liquid Water: Why
    a Machine-Learning Water Model Generalizes so Well.” <i>ArXiv</i>, 2006.13316,
    doi:<a href="https://doi.org/10.48550/arXiv.2006.13316">10.48550/arXiv.2006.13316</a>.'
  short: B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, ArXiv (n.d.).
date_created: 2021-07-20T11:25:15Z
date_published: 2020-06-23T00:00:00Z
date_updated: 2024-10-14T12:05:56Z
day: '23'
doi: 10.48550/arXiv.2006.13316
extern: '1'
external_id:
  arxiv:
  - '2006.13316'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/2006.13316
month: '06'
oa: 1
oa_version: Submitted Version
publication: arXiv
publication_status: submitted
status: public
title: 'Extracting ice phases from liquid water: Why a machine-learning water model
  generalizes so well'
type: preprint
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2020'
...
---
_id: '9708'
abstract:
- lang: eng
  text: This research data supports 'Hard antinodal gap revealed by quantum oscillations
    in the pseudogap regime of underdoped high-Tc superconductors'. A Readme file
    for plotting each figure is provided.
article_processing_charge: No
author:
- first_name: Mate
  full_name: Hartstein, Mate
  last_name: Hartstein
- first_name: Yu-Te
  full_name: Hsu, Yu-Te
  last_name: Hsu
- first_name: Kimberly A
  full_name: Modic, Kimberly A
  id: 13C26AC0-EB69-11E9-87C6-5F3BE6697425
  last_name: Modic
  orcid: 0000-0001-9760-3147
- first_name: Juan
  full_name: Porras, Juan
  last_name: Porras
- first_name: Toshinao
  full_name: Loew, Toshinao
  last_name: Loew
- first_name: Matthieu
  full_name: Le Tacon, Matthieu
  last_name: Le Tacon
- first_name: Huakun
  full_name: Zuo, Huakun
  last_name: Zuo
- first_name: Jinhua
  full_name: Wang, Jinhua
  last_name: Wang
- first_name: Zengwei
  full_name: Zhu, Zengwei
  last_name: Zhu
- first_name: Mun
  full_name: Chan, Mun
  last_name: Chan
- first_name: Ross
  full_name: McDonald, Ross
  last_name: McDonald
- first_name: Gilbert
  full_name: Lonzarich, Gilbert
  last_name: Lonzarich
- first_name: Bernhard
  full_name: Keimer, Bernhard
  last_name: Keimer
- first_name: Suchitra
  full_name: Sebastian, Suchitra
  last_name: Sebastian
- first_name: Neil
  full_name: Harrison, Neil
  last_name: Harrison
citation:
  ama: Hartstein M, Hsu Y-T, Modic KA, et al. Accompanying dataset for “Hard antinodal
    gap revealed by quantum oscillations in the pseudogap regime of underdoped high-Tc
    superconductors.” 2020. doi:<a href="https://doi.org/10.17863/cam.50169">10.17863/cam.50169</a>
  apa: Hartstein, M., Hsu, Y.-T., Modic, K. A., Porras, J., Loew, T., Le Tacon, M.,
    … Harrison, N. (2020). Accompanying dataset for “Hard antinodal gap revealed by
    quantum oscillations in the pseudogap regime of underdoped high-Tc superconductors.”
    Apollo - University of Cambridge. <a href="https://doi.org/10.17863/cam.50169">https://doi.org/10.17863/cam.50169</a>
  chicago: Hartstein, Mate, Yu-Te Hsu, Kimberly A Modic, Juan Porras, Toshinao Loew,
    Matthieu Le Tacon, Huakun Zuo, et al. “Accompanying Dataset for ‘Hard Antinodal
    Gap Revealed by Quantum Oscillations in the Pseudogap Regime of Underdoped High-Tc
    Superconductors.’” Apollo - University of Cambridge, 2020. <a href="https://doi.org/10.17863/cam.50169">https://doi.org/10.17863/cam.50169</a>.
  ieee: M. Hartstein <i>et al.</i>, “Accompanying dataset for ‘Hard antinodal gap
    revealed by quantum oscillations in the pseudogap regime of underdoped high-Tc
    superconductors.’” Apollo - University of Cambridge, 2020.
  ista: Hartstein M, Hsu Y-T, Modic KA, Porras J, Loew T, Le Tacon M, Zuo H, Wang
    J, Zhu Z, Chan M, McDonald R, Lonzarich G, Keimer B, Sebastian S, Harrison N.
    2020. Accompanying dataset for ‘Hard antinodal gap revealed by quantum oscillations
    in the pseudogap regime of underdoped high-Tc superconductors’, Apollo - University
    of Cambridge, <a href="https://doi.org/10.17863/cam.50169">10.17863/cam.50169</a>.
  mla: Hartstein, Mate, et al. <i>Accompanying Dataset for “Hard Antinodal Gap Revealed
    by Quantum Oscillations in the Pseudogap Regime of Underdoped High-Tc Superconductors.”</i>
    Apollo - University of Cambridge, 2020, doi:<a href="https://doi.org/10.17863/cam.50169">10.17863/cam.50169</a>.
  short: M. Hartstein, Y.-T. Hsu, K.A. Modic, J. Porras, T. Loew, M. Le Tacon, H.
    Zuo, J. Wang, Z. Zhu, M. Chan, R. McDonald, G. Lonzarich, B. Keimer, S. Sebastian,
    N. Harrison, (2020).
date_created: 2021-07-23T10:00:35Z
date_published: 2020-05-29T00:00:00Z
date_updated: 2025-07-10T11:54:51Z
day: '29'
department:
- _id: KiMo
doi: 10.17863/cam.50169
has_accepted_license: '1'
main_file_link:
- open_access: '1'
  url: https://doi.org/10.17863/CAM.50169
month: '05'
oa: 1
oa_version: Published Version
publisher: Apollo - University of Cambridge
related_material:
  record:
  - id: '7942'
    relation: used_in_publication
    status: public
status: public
title: Accompanying dataset for 'Hard antinodal gap revealed by quantum oscillations
  in the pseudogap regime of underdoped high-Tc superconductors'
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: research_data_reference
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
year: '2020'
...
---
_id: '9713'
abstract:
- lang: eng
  text: Additional analyses of the trajectories
article_processing_charge: No
author:
- first_name: Chitrak
  full_name: Gupta, Chitrak
  last_name: Gupta
- first_name: Umesh
  full_name: Khaniya, Umesh
  last_name: Khaniya
- first_name: Chun Kit
  full_name: Chan, Chun Kit
  last_name: Chan
- first_name: Francois
  full_name: Dehez, Francois
  last_name: Dehez
- first_name: Mrinal
  full_name: Shekhar, Mrinal
  last_name: Shekhar
- first_name: M.R.
  full_name: Gunner, M.R.
  last_name: Gunner
- first_name: Leonid A
  full_name: Sazanov, Leonid A
  id: 338D39FE-F248-11E8-B48F-1D18A9856A87
  last_name: Sazanov
  orcid: 0000-0002-0977-7989
- first_name: Christophe
  full_name: Chipot, Christophe
  last_name: Chipot
- first_name: Abhishek
  full_name: Singharoy, Abhishek
  last_name: Singharoy
citation:
  ama: Gupta C, Khaniya U, Chan CK, et al. Supporting information. 2020. doi:<a href="https://doi.org/10.1021/jacs.9b13450.s001">10.1021/jacs.9b13450.s001</a>
  apa: Gupta, C., Khaniya, U., Chan, C. K., Dehez, F., Shekhar, M., Gunner, M. R.,
    … Singharoy, A. (2020). Supporting information. American Chemical Society . <a
    href="https://doi.org/10.1021/jacs.9b13450.s001">https://doi.org/10.1021/jacs.9b13450.s001</a>
  chicago: Gupta, Chitrak, Umesh Khaniya, Chun Kit Chan, Francois Dehez, Mrinal Shekhar,
    M.R. Gunner, Leonid A Sazanov, Christophe Chipot, and Abhishek Singharoy. “Supporting
    Information.” American Chemical Society , 2020. <a href="https://doi.org/10.1021/jacs.9b13450.s001">https://doi.org/10.1021/jacs.9b13450.s001</a>.
  ieee: C. Gupta <i>et al.</i>, “Supporting information.” American Chemical Society
    , 2020.
  ista: Gupta C, Khaniya U, Chan CK, Dehez F, Shekhar M, Gunner MR, Sazanov LA, Chipot
    C, Singharoy A. 2020. Supporting information, American Chemical Society , <a href="https://doi.org/10.1021/jacs.9b13450.s001">10.1021/jacs.9b13450.s001</a>.
  mla: Gupta, Chitrak, et al. <i>Supporting Information</i>. American Chemical Society
    , 2020, doi:<a href="https://doi.org/10.1021/jacs.9b13450.s001">10.1021/jacs.9b13450.s001</a>.
  short: C. Gupta, U. Khaniya, C.K. Chan, F. Dehez, M. Shekhar, M.R. Gunner, L.A.
    Sazanov, C. Chipot, A. Singharoy, (2020).
date_created: 2021-07-23T12:02:39Z
date_published: 2020-05-20T00:00:00Z
date_updated: 2025-07-10T11:55:01Z
day: '20'
department:
- _id: LeSa
doi: 10.1021/jacs.9b13450.s001
month: '05'
oa_version: Published Version
publisher: 'American Chemical Society '
related_material:
  record:
  - id: '8040'
    relation: used_in_publication
    status: public
status: public
title: Supporting information
type: research_data_reference
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
year: '2020'
...
---
_id: '9776'
article_processing_charge: No
author:
- first_name: Rok
  full_name: Grah, Rok
  id: 483E70DE-F248-11E8-B48F-1D18A9856A87
  last_name: Grah
  orcid: 0000-0003-2539-3560
- first_name: Tamar
  full_name: Friedlander, Tamar
  last_name: Friedlander
citation:
  ama: Grah R, Friedlander T. Supporting information. 2020. doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s001">10.1371/journal.pcbi.1007642.s001</a>
  apa: Grah, R., &#38; Friedlander, T. (2020). Supporting information. Public Library
    of Science. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s001">https://doi.org/10.1371/journal.pcbi.1007642.s001</a>
  chicago: Grah, Rok, and Tamar Friedlander. “Supporting Information.” Public Library
    of Science, 2020. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s001">https://doi.org/10.1371/journal.pcbi.1007642.s001</a>.
  ieee: R. Grah and T. Friedlander, “Supporting information.” Public Library of Science,
    2020.
  ista: Grah R, Friedlander T. 2020. Supporting information, Public Library of Science,
    <a href="https://doi.org/10.1371/journal.pcbi.1007642.s001">10.1371/journal.pcbi.1007642.s001</a>.
  mla: Grah, Rok, and Tamar Friedlander. <i>Supporting Information</i>. Public Library
    of Science, 2020, doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s001">10.1371/journal.pcbi.1007642.s001</a>.
  short: R. Grah, T. Friedlander, (2020).
date_created: 2021-08-06T07:15:04Z
date_published: 2020-02-25T00:00:00Z
date_updated: 2025-06-12T06:58:06Z
day: '25'
department:
- _id: GaTk
doi: 10.1371/journal.pcbi.1007642.s001
month: '02'
oa_version: Published Version
publisher: Public Library of Science
related_material:
  record:
  - id: '7569'
    relation: used_in_publication
    status: public
status: public
title: Supporting information
type: research_data_reference
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
year: '2020'
...
---
_id: '9777'
article_processing_charge: No
author:
- first_name: Rok
  full_name: Grah, Rok
  id: 483E70DE-F248-11E8-B48F-1D18A9856A87
  last_name: Grah
  orcid: 0000-0003-2539-3560
- first_name: Tamar
  full_name: Friedlander, Tamar
  last_name: Friedlander
citation:
  ama: Grah R, Friedlander T. Maximizing crosstalk. 2020. doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s002">10.1371/journal.pcbi.1007642.s002</a>
  apa: Grah, R., &#38; Friedlander, T. (2020). Maximizing crosstalk. Public Library
    of Science. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s002">https://doi.org/10.1371/journal.pcbi.1007642.s002</a>
  chicago: Grah, Rok, and Tamar Friedlander. “Maximizing Crosstalk.” Public Library
    of Science, 2020. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s002">https://doi.org/10.1371/journal.pcbi.1007642.s002</a>.
  ieee: R. Grah and T. Friedlander, “Maximizing crosstalk.” Public Library of Science,
    2020.
  ista: Grah R, Friedlander T. 2020. Maximizing crosstalk, Public Library of Science,
    <a href="https://doi.org/10.1371/journal.pcbi.1007642.s002">10.1371/journal.pcbi.1007642.s002</a>.
  mla: Grah, Rok, and Tamar Friedlander. <i>Maximizing Crosstalk</i>. Public Library
    of Science, 2020, doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s002">10.1371/journal.pcbi.1007642.s002</a>.
  short: R. Grah, T. Friedlander, (2020).
date_created: 2021-08-06T07:21:51Z
date_published: 2020-02-25T00:00:00Z
date_updated: 2025-06-12T06:58:06Z
day: '25'
department:
- _id: GaTk
doi: 10.1371/journal.pcbi.1007642.s002
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1371/journal.pcbi.1007642.s002
month: '02'
oa: 1
oa_version: None
publisher: Public Library of Science
related_material:
  record:
  - id: '7569'
    relation: used_in_publication
    status: public
status: public
title: Maximizing crosstalk
type: research_data_reference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2020'
...
---
_id: '9779'
article_processing_charge: No
author:
- first_name: Rok
  full_name: Grah, Rok
  id: 483E70DE-F248-11E8-B48F-1D18A9856A87
  last_name: Grah
  orcid: 0000-0003-2539-3560
- first_name: Tamar
  full_name: Friedlander, Tamar
  last_name: Friedlander
citation:
  ama: Grah R, Friedlander T. Distribution of crosstalk values. 2020. doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s003">10.1371/journal.pcbi.1007642.s003</a>
  apa: Grah, R., &#38; Friedlander, T. (2020). Distribution of crosstalk values. Public
    Library of Science. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s003">https://doi.org/10.1371/journal.pcbi.1007642.s003</a>
  chicago: Grah, Rok, and Tamar Friedlander. “Distribution of Crosstalk Values.” Public
    Library of Science, 2020. <a href="https://doi.org/10.1371/journal.pcbi.1007642.s003">https://doi.org/10.1371/journal.pcbi.1007642.s003</a>.
  ieee: R. Grah and T. Friedlander, “Distribution of crosstalk values.” Public Library
    of Science, 2020.
  ista: Grah R, Friedlander T. 2020. Distribution of crosstalk values, Public Library
    of Science, <a href="https://doi.org/10.1371/journal.pcbi.1007642.s003">10.1371/journal.pcbi.1007642.s003</a>.
  mla: Grah, Rok, and Tamar Friedlander. <i>Distribution of Crosstalk Values</i>.
    Public Library of Science, 2020, doi:<a href="https://doi.org/10.1371/journal.pcbi.1007642.s003">10.1371/journal.pcbi.1007642.s003</a>.
  short: R. Grah, T. Friedlander, (2020).
date_created: 2021-08-06T07:24:37Z
date_published: 2020-02-25T00:00:00Z
date_updated: 2025-06-12T06:58:06Z
day: '25'
department:
- _id: GaTk
doi: 10.1371/journal.pcbi.1007642.s003
month: '02'
oa_version: Published Version
publisher: Public Library of Science
related_material:
  record:
  - id: '7569'
    relation: used_in_publication
    status: public
status: public
title: Distribution of crosstalk values
type: research_data_reference
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
year: '2020'
...
---
_id: '9780'
abstract:
- lang: eng
  text: "PADREV : 4,4'-dimethoxy[1,1'-biphenyl]-2,2',5,5'-tetrol\r\nSpace Group: C
    2 (5), Cell: a 24.488(16)Å b 5.981(4)Å c 3.911(3)Å, α 90° β 91.47(3)° γ 90°"
article_processing_charge: No
author:
- first_name: Werner
  full_name: Schlemmer, Werner
  last_name: Schlemmer
- first_name: Philipp
  full_name: Nothdurft, Philipp
  last_name: Nothdurft
- first_name: Alina
  full_name: Petzold, Alina
  last_name: Petzold
- first_name: Gisbert
  full_name: Riess, Gisbert
  last_name: Riess
- first_name: Philipp
  full_name: Frühwirt, Philipp
  last_name: Frühwirt
- first_name: Max
  full_name: Schmallegger, Max
  last_name: Schmallegger
- first_name: Georg
  full_name: Gescheidt-Demner, Georg
  last_name: Gescheidt-Demner
- first_name: Roland
  full_name: Fischer, Roland
  last_name: Fischer
- first_name: Stefan Alexander
  full_name: Freunberger, Stefan Alexander
  id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425
  last_name: Freunberger
  orcid: 0000-0003-2902-5319
- first_name: Wolfgang
  full_name: Kern, Wolfgang
  last_name: Kern
- first_name: Stefan
  full_name: Spirk, Stefan
  last_name: Spirk
citation:
  ama: 'Schlemmer W, Nothdurft P, Petzold A, et al. CCDC 1991959: Experimental Crystal
    Structure Determination. 2020. doi:<a href="https://doi.org/10.5517/ccdc.csd.cc24vsrk">10.5517/ccdc.csd.cc24vsrk</a>'
  apa: 'Schlemmer, W., Nothdurft, P., Petzold, A., Riess, G., Frühwirt, P., Schmallegger,
    M., … Spirk, S. (2020). CCDC 1991959: Experimental Crystal Structure Determination.
    CCDC. <a href="https://doi.org/10.5517/ccdc.csd.cc24vsrk">https://doi.org/10.5517/ccdc.csd.cc24vsrk</a>'
  chicago: 'Schlemmer, Werner, Philipp Nothdurft, Alina Petzold, Gisbert Riess, Philipp
    Frühwirt, Max Schmallegger, Georg Gescheidt-Demner, et al. “CCDC 1991959: Experimental
    Crystal Structure Determination.” CCDC, 2020. <a href="https://doi.org/10.5517/ccdc.csd.cc24vsrk">https://doi.org/10.5517/ccdc.csd.cc24vsrk</a>.'
  ieee: 'W. Schlemmer <i>et al.</i>, “CCDC 1991959: Experimental Crystal Structure
    Determination.” CCDC, 2020.'
  ista: 'Schlemmer W, Nothdurft P, Petzold A, Riess G, Frühwirt P, Schmallegger M,
    Gescheidt-Demner G, Fischer R, Freunberger SA, Kern W, Spirk S. 2020. CCDC 1991959:
    Experimental Crystal Structure Determination, CCDC, <a href="https://doi.org/10.5517/ccdc.csd.cc24vsrk">10.5517/ccdc.csd.cc24vsrk</a>.'
  mla: 'Schlemmer, Werner, et al. <i>CCDC 1991959: Experimental Crystal Structure
    Determination</i>. CCDC, 2020, doi:<a href="https://doi.org/10.5517/ccdc.csd.cc24vsrk">10.5517/ccdc.csd.cc24vsrk</a>.'
  short: W. Schlemmer, P. Nothdurft, A. Petzold, G. Riess, P. Frühwirt, M. Schmallegger,
    G. Gescheidt-Demner, R. Fischer, S.A. Freunberger, W. Kern, S. Spirk, (2020).
date_created: 2021-08-06T07:41:07Z
date_published: 2020-03-22T00:00:00Z
date_updated: 2023-09-05T16:03:47Z
day: '22'
department:
- _id: StFr
doi: 10.5517/ccdc.csd.cc24vsrk
main_file_link:
- open_access: '1'
  url: https://dx.doi.org/10.5517/ccdc.csd.cc24vsrk
month: '03'
oa: 1
oa_version: Published Version
publisher: CCDC
related_material:
  record:
  - id: '8329'
    relation: used_in_publication
    status: public
status: public
title: 'CCDC 1991959: Experimental Crystal Structure Determination'
type: research_data_reference
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
year: '2020'
...
---
OA_place: publisher
OA_type: hybrid
_id: '9798'
abstract:
- lang: eng
  text: Fitness interactions between mutations can influence a population’s evolution
    in many different ways. While epistatic effects are difficult to measure precisely,
    important information is captured by the mean and variance of log fitnesses for
    individuals carrying different numbers of mutations. We derive predictions for
    these quantities from a class of simple fitness landscapes, based on models of
    optimizing selection on quantitative traits. We also explore extensions to the
    models, including modular pleiotropy, variable effect sizes, mutational bias and
    maladaptation of the wild type. We illustrate our approach by reanalysing a large
    dataset of mutant effects in a yeast snoRNA. Though characterized by some large
    epistatic effects, these data give a good overall fit to the non-epistatic null
    model, suggesting that epistasis might have limited influence on the evolutionary
    dynamics in this system. We also show how the amount of epistasis depends on both
    the underlying fitness landscape and the distribution of mutations, and so is
    expected to vary in consistent ways between new mutations, standing variation
    and fixed mutations.
article_processing_charge: No
author:
- first_name: Christelle
  full_name: Fraisse, Christelle
  id: 32DF5794-F248-11E8-B48F-1D18A9856A87
  last_name: Fraisse
  orcid: 0000-0001-8441-5075
- first_name: John J.
  full_name: Welch, John J.
  last_name: Welch
citation:
  ama: Fraisse C, Welch JJ. Simulation code for Fig S2 from the distribution of epistasis
    on simple fitness landscapes. 2020. doi:<a href="https://doi.org/10.6084/m9.figshare.7957472.v1">10.6084/m9.figshare.7957472.v1</a>
  apa: Fraisse, C., &#38; Welch, J. J. (2020). Simulation code for Fig S2 from the
    distribution of epistasis on simple fitness landscapes. Royal Society of London.
    <a href="https://doi.org/10.6084/m9.figshare.7957472.v1">https://doi.org/10.6084/m9.figshare.7957472.v1</a>
  chicago: Fraisse, Christelle, and John J. Welch. “Simulation Code for Fig S2 from
    the Distribution of Epistasis on Simple Fitness Landscapes.” Royal Society of
    London, 2020. <a href="https://doi.org/10.6084/m9.figshare.7957472.v1">https://doi.org/10.6084/m9.figshare.7957472.v1</a>.
  ieee: C. Fraisse and J. J. Welch, “Simulation code for Fig S2 from the distribution
    of epistasis on simple fitness landscapes.” Royal Society of London, 2020.
  ista: Fraisse C, Welch JJ. 2020. Simulation code for Fig S2 from the distribution
    of epistasis on simple fitness landscapes, Royal Society of London, <a href="https://doi.org/10.6084/m9.figshare.7957472.v1">10.6084/m9.figshare.7957472.v1</a>.
  mla: Fraisse, Christelle, and John J. Welch. <i>Simulation Code for Fig S2 from
    the Distribution of Epistasis on Simple Fitness Landscapes</i>. Royal Society
    of London, 2020, doi:<a href="https://doi.org/10.6084/m9.figshare.7957472.v1">10.6084/m9.figshare.7957472.v1</a>.
  short: C. Fraisse, J.J. Welch, (2020).
date_created: 2021-08-06T11:18:15Z
date_published: 2020-10-15T00:00:00Z
date_updated: 2025-07-10T11:53:24Z
day: '15'
department:
- _id: BeVi
- _id: NiBa
doi: 10.6084/m9.figshare.7957472.v1
main_file_link:
- open_access: '1'
  url: https://doi.org/10.6084/m9.figshare.7957472.v1
month: '10'
oa: 1
oa_version: Published Version
publisher: Royal Society of London
related_material:
  record:
  - id: '6467'
    relation: used_in_publication
    status: public
status: public
title: Simulation code for Fig S2 from the distribution of epistasis on simple fitness
  landscapes
type: research_data_reference
user_id: 0043cee0-e5fc-11ee-9736-f83bc23afbf0
year: '2020'
...
---
OA_place: publisher
OA_type: hybrid
_id: '9799'
abstract:
- lang: eng
  text: Fitness interactions between mutations can influence a population’s evolution
    in many different ways. While epistatic effects are difficult to measure precisely,
    important information is captured by the mean and variance of log fitnesses for
    individuals carrying different numbers of mutations. We derive predictions for
    these quantities from a class of simple fitness landscapes, based on models of
    optimizing selection on quantitative traits. We also explore extensions to the
    models, including modular pleiotropy, variable effect sizes, mutational bias and
    maladaptation of the wild type. We illustrate our approach by reanalysing a large
    dataset of mutant effects in a yeast snoRNA. Though characterized by some large
    epistatic effects, these data give a good overall fit to the non-epistatic null
    model, suggesting that epistasis might have limited influence on the evolutionary
    dynamics in this system. We also show how the amount of epistasis depends on both
    the underlying fitness landscape and the distribution of mutations, and so is
    expected to vary in consistent ways between new mutations, standing variation
    and fixed mutations.
article_processing_charge: No
author:
- first_name: Christelle
  full_name: Fraisse, Christelle
  id: 32DF5794-F248-11E8-B48F-1D18A9856A87
  last_name: Fraisse
  orcid: 0000-0001-8441-5075
- first_name: John J.
  full_name: Welch, John J.
  last_name: Welch
citation:
  ama: Fraisse C, Welch JJ. Simulation code for Fig S1 from the distribution of epistasis
    on simple fitness landscapes. 2020. doi:<a href="https://doi.org/10.6084/m9.figshare.7957469.v1">10.6084/m9.figshare.7957469.v1</a>
  apa: Fraisse, C., &#38; Welch, J. J. (2020). Simulation code for Fig S1 from the
    distribution of epistasis on simple fitness landscapes. Royal Society of London.
    <a href="https://doi.org/10.6084/m9.figshare.7957469.v1">https://doi.org/10.6084/m9.figshare.7957469.v1</a>
  chicago: Fraisse, Christelle, and John J. Welch. “Simulation Code for Fig S1 from
    the Distribution of Epistasis on Simple Fitness Landscapes.” Royal Society of
    London, 2020. <a href="https://doi.org/10.6084/m9.figshare.7957469.v1">https://doi.org/10.6084/m9.figshare.7957469.v1</a>.
  ieee: C. Fraisse and J. J. Welch, “Simulation code for Fig S1 from the distribution
    of epistasis on simple fitness landscapes.” Royal Society of London, 2020.
  ista: Fraisse C, Welch JJ. 2020. Simulation code for Fig S1 from the distribution
    of epistasis on simple fitness landscapes, Royal Society of London, <a href="https://doi.org/10.6084/m9.figshare.7957469.v1">10.6084/m9.figshare.7957469.v1</a>.
  mla: Fraisse, Christelle, and John J. Welch. <i>Simulation Code for Fig S1 from
    the Distribution of Epistasis on Simple Fitness Landscapes</i>. Royal Society
    of London, 2020, doi:<a href="https://doi.org/10.6084/m9.figshare.7957469.v1">10.6084/m9.figshare.7957469.v1</a>.
  short: C. Fraisse, J.J. Welch, (2020).
date_created: 2021-08-06T11:26:57Z
date_published: 2020-10-15T00:00:00Z
date_updated: 2025-07-10T11:53:23Z
day: '15'
department:
- _id: BeVi
- _id: NiBa
doi: 10.6084/m9.figshare.7957469.v1
main_file_link:
- open_access: '1'
  url: https://doi.org/10.6084/m9.figshare.7957469.v1
month: '10'
oa: 1
oa_version: Published Version
publisher: Royal Society of London
related_material:
  record:
  - id: '6467'
    relation: used_in_publication
    status: public
status: public
title: Simulation code for Fig S1 from the distribution of epistasis on simple fitness
  landscapes
type: research_data_reference
user_id: 0043cee0-e5fc-11ee-9736-f83bc23afbf0
year: '2020'
...
---
OA_place: publisher
OA_type: hybrid
_id: '9814'
abstract:
- lang: eng
  text: Data and mathematica notebooks for plotting figures from Language learning
    with communication between learners
article_processing_charge: No
author:
- first_name: Rasmus
  full_name: Ibsen-Jensen, Rasmus
  id: 3B699956-F248-11E8-B48F-1D18A9856A87
  last_name: Ibsen-Jensen
  orcid: 0000-0003-4783-0389
- first_name: Josef
  full_name: Tkadlec, Josef
  id: 3F24CCC8-F248-11E8-B48F-1D18A9856A87
  last_name: Tkadlec
  orcid: 0000-0002-1097-9684
- first_name: Krishnendu
  full_name: Chatterjee, Krishnendu
  id: 2E5DCA20-F248-11E8-B48F-1D18A9856A87
  last_name: Chatterjee
  orcid: 0000-0002-4561-241X
- first_name: Martin
  full_name: Nowak, Martin
  last_name: Nowak
citation:
  ama: Ibsen-Jensen R, Tkadlec J, Chatterjee K, Nowak M. Data and mathematica notebooks
    for plotting figures from language learning with communication between learners
    from language acquisition with communication between learners. 2020. doi:<a href="https://doi.org/10.6084/m9.figshare.5973013.v1">10.6084/m9.figshare.5973013.v1</a>
  apa: Ibsen-Jensen, R., Tkadlec, J., Chatterjee, K., &#38; Nowak, M. (2020). Data
    and mathematica notebooks for plotting figures from language learning with communication
    between learners from language acquisition with communication between learners.
    Royal Society. <a href="https://doi.org/10.6084/m9.figshare.5973013.v1">https://doi.org/10.6084/m9.figshare.5973013.v1</a>
  chicago: Ibsen-Jensen, Rasmus, Josef Tkadlec, Krishnendu Chatterjee, and Martin
    Nowak. “Data and Mathematica Notebooks for Plotting Figures from Language Learning
    with Communication between Learners from Language Acquisition with Communication
    between Learners.” Royal Society, 2020. <a href="https://doi.org/10.6084/m9.figshare.5973013.v1">https://doi.org/10.6084/m9.figshare.5973013.v1</a>.
  ieee: R. Ibsen-Jensen, J. Tkadlec, K. Chatterjee, and M. Nowak, “Data and mathematica
    notebooks for plotting figures from language learning with communication between
    learners from language acquisition with communication between learners.” Royal
    Society, 2020.
  ista: Ibsen-Jensen R, Tkadlec J, Chatterjee K, Nowak M. 2020. Data and mathematica
    notebooks for plotting figures from language learning with communication between
    learners from language acquisition with communication between learners, Royal
    Society, <a href="https://doi.org/10.6084/m9.figshare.5973013.v1">10.6084/m9.figshare.5973013.v1</a>.
  mla: Ibsen-Jensen, Rasmus, et al. <i>Data and Mathematica Notebooks for Plotting
    Figures from Language Learning with Communication between Learners from Language
    Acquisition with Communication between Learners</i>. Royal Society, 2020, doi:<a
    href="https://doi.org/10.6084/m9.figshare.5973013.v1">10.6084/m9.figshare.5973013.v1</a>.
  short: R. Ibsen-Jensen, J. Tkadlec, K. Chatterjee, M. Nowak, (2020).
date_created: 2021-08-06T13:09:57Z
date_published: 2020-10-15T00:00:00Z
date_updated: 2025-04-15T08:12:20Z
day: '15'
department:
- _id: KrCh
doi: 10.6084/m9.figshare.5973013.v1
main_file_link:
- open_access: '1'
  url: https://doi.org/10.6084/m9.figshare.5973013.v1
month: '10'
oa: 1
oa_version: Published Version
publisher: Royal Society
related_material:
  record:
  - id: '198'
    relation: used_in_publication
    status: public
status: public
title: Data and mathematica notebooks for plotting figures from language learning
  with communication between learners from language acquisition with communication
  between learners
type: research_data_reference
user_id: 0043cee0-e5fc-11ee-9736-f83bc23afbf0
year: '2020'
...
---
_id: '5681'
abstract:
- lang: eng
  text: 'We introduce dynamically warping grids for adaptive liquid simulation. Our
    primary contributions are a strategy for dynamically deforming regular grids over
    the course of a simulation and a method for efficiently utilizing these deforming
    grids for liquid simulation. Prior work has shown that unstructured grids are
    very effective for adaptive fluid simulations. However, unstructured grids often
    lead to complicated implementations and a poor cache hit rate due to inconsistent
    memory access. Regular grids, on the other hand, provide a fast, fixed memory
    access pattern and straightforward implementation. Our method combines the advantages
    of both: we leverage the simplicity of regular grids while still achieving practical
    and controllable spatial adaptivity. We demonstrate that our method enables adaptive
    simulations that are fast, flexible, and robust to null-space issues. At the same
    time, our method is simple to implement and takes advantage of existing highly-tuned
    algorithms.'
acknowledged_ssus:
- _id: ScienComp
acknowledgement: This work was partially supported by JSPS Grant-in-Aid forYoung Scientists
  (Start-up) 16H07410, the ERC StartingGrantsrealFlow(StG-2015-637014) andBigSplash(StG-2014-638176).
  This research was supported by the Scientific Ser-vice Units (SSU) of IST Austria
  through resources providedby Scientific Computing. We would like to express my grati-tude
  to Nobuyuki Umetani and Tomas Skrivan for insight-ful discussion.
article_processing_charge: No
article_type: original
author:
- first_name: Ibayashi
  full_name: Hikaru, Ibayashi
  last_name: Hikaru
- first_name: Christopher J
  full_name: Wojtan, Christopher J
  id: 3C61F1D2-F248-11E8-B48F-1D18A9856A87
  last_name: Wojtan
  orcid: 0000-0001-6646-5546
- first_name: Nils
  full_name: Thuerey, Nils
  last_name: Thuerey
- first_name: Takeo
  full_name: Igarashi, Takeo
  last_name: Igarashi
- first_name: Ryoichi
  full_name: Ando, Ryoichi
  last_name: Ando
citation:
  ama: Hikaru I, Wojtan C, Thuerey N, Igarashi T, Ando R. Simulating liquids on dynamically
    warping grids. <i>IEEE Transactions on Visualization and Computer Graphics</i>.
    2020;26(6):2288-2302. doi:<a href="https://doi.org/10.1109/TVCG.2018.2883628">10.1109/TVCG.2018.2883628</a>
  apa: Hikaru, I., Wojtan, C., Thuerey, N., Igarashi, T., &#38; Ando, R. (2020). Simulating
    liquids on dynamically warping grids. <i>IEEE Transactions on Visualization and
    Computer Graphics</i>. IEEE. <a href="https://doi.org/10.1109/TVCG.2018.2883628">https://doi.org/10.1109/TVCG.2018.2883628</a>
  chicago: Hikaru, Ibayashi, Chris Wojtan, Nils Thuerey, Takeo Igarashi, and Ryoichi
    Ando. “Simulating Liquids on Dynamically Warping Grids.” <i>IEEE Transactions
    on Visualization and Computer Graphics</i>. IEEE, 2020. <a href="https://doi.org/10.1109/TVCG.2018.2883628">https://doi.org/10.1109/TVCG.2018.2883628</a>.
  ieee: I. Hikaru, C. Wojtan, N. Thuerey, T. Igarashi, and R. Ando, “Simulating liquids
    on dynamically warping grids,” <i>IEEE Transactions on Visualization and Computer
    Graphics</i>, vol. 26, no. 6. IEEE, pp. 2288–2302, 2020.
  ista: Hikaru I, Wojtan C, Thuerey N, Igarashi T, Ando R. 2020. Simulating liquids
    on dynamically warping grids. IEEE Transactions on Visualization and Computer
    Graphics. 26(6), 2288–2302.
  mla: Hikaru, Ibayashi, et al. “Simulating Liquids on Dynamically Warping Grids.”
    <i>IEEE Transactions on Visualization and Computer Graphics</i>, vol. 26, no.
    6, IEEE, 2020, pp. 2288–302, doi:<a href="https://doi.org/10.1109/TVCG.2018.2883628">10.1109/TVCG.2018.2883628</a>.
  short: I. Hikaru, C. Wojtan, N. Thuerey, T. Igarashi, R. Ando, IEEE Transactions
    on Visualization and Computer Graphics 26 (2020) 2288–2302.
date_created: 2018-12-16T22:59:21Z
date_published: 2020-06-01T00:00:00Z
date_updated: 2025-07-10T11:52:55Z
day: '01'
ddc:
- '006'
department:
- _id: ChWo
doi: 10.1109/TVCG.2018.2883628
external_id:
  isi:
  - '000532295600014'
  pmid:
  - '30507534'
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oa_version: Submitted Version
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publication: IEEE Transactions on Visualization and Computer Graphics
publication_identifier:
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  issn:
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publication_status: published
publisher: IEEE
quality_controlled: '1'
scopus_import: '1'
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title: Simulating liquids on dynamically warping grids
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 26
year: '2020'
...
---
_id: '6358'
abstract:
- lang: eng
  text: We study dynamical optimal transport metrics between density matricesassociated
    to symmetric Dirichlet forms on finite-dimensional C∗-algebras.  Our settingcovers  arbitrary  skew-derivations  and  it  provides  a  unified  framework  that  simultaneously  generalizes  recently  constructed  transport  metrics  for  Markov  chains,  Lindblad  equations,  and  the  Fermi  Ornstein–Uhlenbeck  semigroup.   We  develop  a  non-nommutative
    differential calculus that allows us to obtain non-commutative Ricci curvature  bounds,  logarithmic  Sobolev  inequalities,  transport-entropy  inequalities,  andspectral
    gap estimates.
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Eric A.
  full_name: Carlen, Eric A.
  last_name: Carlen
- first_name: Jan
  full_name: Maas, Jan
  id: 4C5696CE-F248-11E8-B48F-1D18A9856A87
  last_name: Maas
  orcid: 0000-0002-0845-1338
citation:
  ama: Carlen EA, Maas J. Non-commutative calculus, optimal transport and functional
    inequalities  in dissipative quantum systems. <i>Journal of Statistical Physics</i>.
    2020;178(2):319-378. doi:<a href="https://doi.org/10.1007/s10955-019-02434-w">10.1007/s10955-019-02434-w</a>
  apa: Carlen, E. A., &#38; Maas, J. (2020). Non-commutative calculus, optimal transport
    and functional inequalities  in dissipative quantum systems. <i>Journal of Statistical
    Physics</i>. Springer Nature. <a href="https://doi.org/10.1007/s10955-019-02434-w">https://doi.org/10.1007/s10955-019-02434-w</a>
  chicago: Carlen, Eric A., and Jan Maas. “Non-Commutative Calculus, Optimal Transport
    and Functional Inequalities  in Dissipative Quantum Systems.” <i>Journal of Statistical
    Physics</i>. Springer Nature, 2020. <a href="https://doi.org/10.1007/s10955-019-02434-w">https://doi.org/10.1007/s10955-019-02434-w</a>.
  ieee: E. A. Carlen and J. Maas, “Non-commutative calculus, optimal transport and
    functional inequalities  in dissipative quantum systems,” <i>Journal of Statistical
    Physics</i>, vol. 178, no. 2. Springer Nature, pp. 319–378, 2020.
  ista: Carlen EA, Maas J. 2020. Non-commutative calculus, optimal transport and functional
    inequalities  in dissipative quantum systems. Journal of Statistical Physics.
    178(2), 319–378.
  mla: Carlen, Eric A., and Jan Maas. “Non-Commutative Calculus, Optimal Transport
    and Functional Inequalities  in Dissipative Quantum Systems.” <i>Journal of Statistical
    Physics</i>, vol. 178, no. 2, Springer Nature, 2020, pp. 319–78, doi:<a href="https://doi.org/10.1007/s10955-019-02434-w">10.1007/s10955-019-02434-w</a>.
  short: E.A. Carlen, J. Maas, Journal of Statistical Physics 178 (2020) 319–378.
corr_author: '1'
date_created: 2019-04-30T07:34:18Z
date_published: 2020-01-01T00:00:00Z
date_updated: 2025-06-12T07:27:20Z
day: '01'
ddc:
- '500'
department:
- _id: JaMa
doi: 10.1007/s10955-019-02434-w
ec_funded: 1
external_id:
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  - '1811.04572'
  isi:
  - '000498933300001'
  pmid:
  - '33223567'
file:
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  date_updated: 2020-07-14T12:47:28Z
  file_id: '7209'
  file_name: 2019_JourStatistPhysics_Carlen.pdf
  file_size: 905538
  relation: main_file
file_date_updated: 2020-07-14T12:47:28Z
has_accepted_license: '1'
intvolume: '       178'
isi: 1
issue: '2'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
page: 319-378
pmid: 1
project:
- _id: B67AFEDC-15C9-11EA-A837-991A96BB2854
  name: IST Austria Open Access Fund
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  call_identifier: H2020
  grant_number: '716117'
  name: Optimal Transport and Stochastic Dynamics
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  call_identifier: FWF
  grant_number: F06504
  name: Taming Complexity in Partial Differential Systems
publication: Journal of Statistical Physics
publication_identifier:
  eissn:
  - 1572-9613
  issn:
  - 0022-4715
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
  link:
  - relation: erratum
    url: https://doi.org/10.1007/s10955-020-02671-4
scopus_import: '1'
status: public
title: Non-commutative calculus, optimal transport and functional inequalities  in
  dissipative quantum systems
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 178
year: '2020'
...
---
_id: '6359'
abstract:
- lang: eng
  text: The strong rate of convergence of the Euler-Maruyama scheme for nondegenerate
    SDEs with irregular drift coefficients is considered. In the case of α-Hölder
    drift in the recent literature the rate α/2 was proved in many related situations.
    By exploiting the regularising effect of the noise more efficiently, we show that
    the rate is in fact arbitrarily close to 1/2 for all α>0. The result extends to
    Dini continuous coefficients, while in d=1 also to all bounded measurable coefficients.
article_number: '82'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Konstantinos
  full_name: Dareiotis, Konstantinos
  last_name: Dareiotis
- first_name: Mate
  full_name: Gerencser, Mate
  id: 44ECEDF2-F248-11E8-B48F-1D18A9856A87
  last_name: Gerencser
citation:
  ama: Dareiotis K, Gerencser M. On the regularisation of the noise for the Euler-Maruyama
    scheme with irregular drift. <i>Electronic Journal of Probability</i>. 2020;25.
    doi:<a href="https://doi.org/10.1214/20-EJP479">10.1214/20-EJP479</a>
  apa: Dareiotis, K., &#38; Gerencser, M. (2020). On the regularisation of the noise
    for the Euler-Maruyama scheme with irregular drift. <i>Electronic Journal of Probability</i>.
    Institute of Mathematical Statistics. <a href="https://doi.org/10.1214/20-EJP479">https://doi.org/10.1214/20-EJP479</a>
  chicago: Dareiotis, Konstantinos, and Mate Gerencser. “On the Regularisation of
    the Noise for the Euler-Maruyama Scheme with Irregular Drift.” <i>Electronic Journal
    of Probability</i>. Institute of Mathematical Statistics, 2020. <a href="https://doi.org/10.1214/20-EJP479">https://doi.org/10.1214/20-EJP479</a>.
  ieee: K. Dareiotis and M. Gerencser, “On the regularisation of the noise for the
    Euler-Maruyama scheme with irregular drift,” <i>Electronic Journal of Probability</i>,
    vol. 25. Institute of Mathematical Statistics, 2020.
  ista: Dareiotis K, Gerencser M. 2020. On the regularisation of the noise for the
    Euler-Maruyama scheme with irregular drift. Electronic Journal of Probability.
    25, 82.
  mla: Dareiotis, Konstantinos, and Mate Gerencser. “On the Regularisation of the
    Noise for the Euler-Maruyama Scheme with Irregular Drift.” <i>Electronic Journal
    of Probability</i>, vol. 25, 82, Institute of Mathematical Statistics, 2020, doi:<a
    href="https://doi.org/10.1214/20-EJP479">10.1214/20-EJP479</a>.
  short: K. Dareiotis, M. Gerencser, Electronic Journal of Probability 25 (2020).
date_created: 2019-04-30T07:40:17Z
date_published: 2020-07-16T00:00:00Z
date_updated: 2023-10-16T09:22:50Z
day: '16'
ddc:
- '510'
department:
- _id: JaMa
doi: 10.1214/20-EJP479
external_id:
  arxiv:
  - '1812.04583'
  isi:
  - '000550150700001'
file:
- access_level: open_access
  checksum: 8e7c42e72596f6889d786e8e8b89994f
  content_type: application/pdf
  creator: dernst
  date_created: 2020-09-21T13:15:02Z
  date_updated: 2020-09-21T13:15:02Z
  file_id: '8549'
  file_name: 2020_EJournProbab_Dareiotis.pdf
  file_size: 273042
  relation: main_file
  success: 1
file_date_updated: 2020-09-21T13:15:02Z
has_accepted_license: '1'
intvolume: '        25'
isi: 1
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
publication: Electronic Journal of Probability
publication_identifier:
  eissn:
  - 1083-6489
publication_status: published
publisher: Institute of Mathematical Statistics
quality_controlled: '1'
scopus_import: '1'
status: public
title: On the regularisation of the noise for the Euler-Maruyama scheme with irregular
  drift
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 25
year: '2020'
...
---
_id: '6488'
abstract:
- lang: eng
  text: We prove a central limit theorem for the difference of linear eigenvalue statistics
    of a sample covariance matrix W˜ and its minor W. We find that the fluctuation
    of this difference is much smaller than those of the individual linear statistics,
    as a consequence of the strong correlation between the eigenvalues of W˜ and W.
    Our result identifies the fluctuation of the spatial derivative of the approximate
    Gaussian field in the recent paper by Dumitru and Paquette. Unlike in a similar
    result for Wigner matrices, for sample covariance matrices, the fluctuation may
    entirely vanish.
article_number: '2050006'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Giorgio
  full_name: Cipolloni, Giorgio
  id: 42198EFA-F248-11E8-B48F-1D18A9856A87
  last_name: Cipolloni
  orcid: 0000-0002-4901-7992
- first_name: László
  full_name: Erdös, László
  id: 4DBD5372-F248-11E8-B48F-1D18A9856A87
  last_name: Erdös
  orcid: 0000-0001-5366-9603
citation:
  ama: 'Cipolloni G, Erdös L. Fluctuations for differences of linear eigenvalue statistics
    for sample covariance matrices. <i>Random Matrices: Theory and Application</i>.
    2020;9(3). doi:<a href="https://doi.org/10.1142/S2010326320500069">10.1142/S2010326320500069</a>'
  apa: 'Cipolloni, G., &#38; Erdös, L. (2020). Fluctuations for differences of linear
    eigenvalue statistics for sample covariance matrices. <i>Random Matrices: Theory
    and Application</i>. World Scientific Publishing. <a href="https://doi.org/10.1142/S2010326320500069">https://doi.org/10.1142/S2010326320500069</a>'
  chicago: 'Cipolloni, Giorgio, and László Erdös. “Fluctuations for Differences of
    Linear Eigenvalue Statistics for Sample Covariance Matrices.” <i>Random Matrices:
    Theory and Application</i>. World Scientific Publishing, 2020. <a href="https://doi.org/10.1142/S2010326320500069">https://doi.org/10.1142/S2010326320500069</a>.'
  ieee: 'G. Cipolloni and L. Erdös, “Fluctuations for differences of linear eigenvalue
    statistics for sample covariance matrices,” <i>Random Matrices: Theory and Application</i>,
    vol. 9, no. 3. World Scientific Publishing, 2020.'
  ista: 'Cipolloni G, Erdös L. 2020. Fluctuations for differences of linear eigenvalue
    statistics for sample covariance matrices. Random Matrices: Theory and Application.
    9(3), 2050006.'
  mla: 'Cipolloni, Giorgio, and László Erdös. “Fluctuations for Differences of Linear
    Eigenvalue Statistics for Sample Covariance Matrices.” <i>Random Matrices: Theory
    and Application</i>, vol. 9, no. 3, 2050006, World Scientific Publishing, 2020,
    doi:<a href="https://doi.org/10.1142/S2010326320500069">10.1142/S2010326320500069</a>.'
  short: 'G. Cipolloni, L. Erdös, Random Matrices: Theory and Application 9 (2020).'
date_created: 2019-05-26T21:59:14Z
date_published: 2020-07-01T00:00:00Z
date_updated: 2025-07-10T11:53:26Z
day: '01'
department:
- _id: LaEr
doi: 10.1142/S2010326320500069
ec_funded: 1
external_id:
  arxiv:
  - '1806.08751'
  isi:
  - '000547464400001'
intvolume: '         9'
isi: 1
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1806.08751
month: '07'
oa: 1
oa_version: Preprint
project:
- _id: 258DCDE6-B435-11E9-9278-68D0E5697425
  call_identifier: FP7
  grant_number: '338804'
  name: Random matrices, universality and disordered quantum systems
- _id: 2564DBCA-B435-11E9-9278-68D0E5697425
  call_identifier: H2020
  grant_number: '665385'
  name: International IST Doctoral Program
publication: 'Random Matrices: Theory and Application'
publication_identifier:
  eissn:
  - 2010-3271
  issn:
  - 2010-3263
publication_status: published
publisher: World Scientific Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Fluctuations for differences of linear eigenvalue statistics for sample covariance
  matrices
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 9
year: '2020'
...
