Category: Cover

Jan 10 2024

Cover Nature Reviews Physics

Authors: Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E.P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, and Giovanni Pizzi
Journal: Nature Reviews Physics 6(1), (2024)
doi: web only
IF(2021): 36.273
export: NA
pdf: <NatRevPhys>

Abstract

The cover of this issue shows an artistic representation of the equations of state of the periodic table elements, calculated using two all-electron codes in each of the 10 crystal structure configurations shown on the table. The cover image is based on the Perspective Article How to verify the precision of density-functional-theory implementations via reproducible and universal workflows by E. Bosoni et al., https://doi.org/10.1038/s42254-023-00655-3.  (The related paper can be found here.)

Cover Nature Reviews Physics: Accuracy of DFT modeling in solids

 

Jul 18 2022

Cover image Polymer International: A machine learning approach for the design of hyperbranched polymeric dispersing agents based on aliphatic polyesters for radiation curable inks

Authors: Danny E.P. Vanpoucke, Marie A.F. Delgove, Jules Stouten, Jurrie Noordijk, Nils De Vos, Kamiel Matthysen, Geert G.P. Deroover, Siamak Mehrkanoon, and Katrien V. Bernaerts
Journal: Polymer International 71(8), i-i (2022)
doi: 10.1002/pi.6434
IF(2015): 3.213
export: bibtex
pdf: <PolymerInt>

Abstract

The cover image is based on the Research Article A machine learning approach for the design of hyperbranched polymeric dispersing agents based on aliphatic polyesters for radiation-curable inks by Danny E.P. Vanpoucke et al., https://doi.org/10.1002/pi.6378.  (The related paper can be found here.)

 

Cover Polymer International: Machine learning on small data sets, application on UV curable inks.

Cover Polymer International: Machine learning on small data sets, application on UV curable inks.

 

Nov 13 2015

Cover Image of Crystal Engineering Communications: Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Authors: Thomas Bogaerts, Louis Vanduyfhuys, Danny E.P. Vanpoucke, Jelle Wieme, Michel Waroquier, Pascal Van Der Voort, and Veronique Van Speybroeck,
Journal: CrystEngComm. 17(45), 8565 (2015)
doi: 10.1039/C5CE90198G
IF(2015): 3.849
export: bibtex
pdf: <CrystEngComm>

Abstract

The cover image depicts an X-ray beam hitting a sample of MIL-47(V) Metal-Organic Framework (reddish powder), resulting in an X-ray diffraction pattern. This leads to the atomic structure on the left, Where the spin-densities are indicated for the anti-ferromagnetic ground state.  (The related paper can be found here.)


Cover of CrystEngComm: Volume 17, Issue 45, dec. 7, 2015

Oct 28 2014

Cover Image of Journal of Computational Chemistry : Extending Hirshfeld-I

Authors: Danny E. P. Vanpoucke
Journal: J. Comput. Chem. 34(5), i-ii (2013)
doi: 10.1002/jcc.23239
IF(2013): 3.601
export: bibtex
pdf: <J.Comput.Chem.>

Abstract

The image shows an isosurface of Hirshfeld-I “atoms in molecules” for Ti-doped CeO2, taken at an electron density of 0.03e/Å3, as presented by Danny E. P. Vanpoucke, Patrick Bultinck, and Isabel Van Driessche on page 405. The cubic Ce0.75Ti0.25O2 unit cell is shown along the 111 direction. The different atoms are still clearly distinguishable at this iso-surface level, and show the Ti atom in the corners to be much smaller than the Ce atoms on the sides. In this issue, this implementation of the Hirshfeld- I method for solids is published back to back with a Comment from Thomas A. Manz and the authors’ Reply.


Cover of Journal of Computational Chemistry: Volume 34, Issue 5, feb. 15, 2013