Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Johannes Hoja"'
Autor:
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-11 (2021)
Measurement(s) Chemical Properties • Physical Properties Technology Type(s) quantum chemistry computational method Factor Type(s) molecule Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13424984
Externí odkaz:
https://doaj.org/article/111828365a2b4ecfba11572cfe12cdb6
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 15, Iss 1, Pp 106-129 (2019)
Weak molecular interactions (WMI) are responsible for processes such as physisorption; they are essential for the structure and stability of interfaces, and for bulk properties of liquids and molecular crystals. The dispersion interaction is one of t
Externí odkaz:
https://doaj.org/article/787bd97027c94770ad961825fa85197e
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 15, Iss 1, Pp 106-129 (2019)
Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry
Weak molecular interactions (WMI) are responsible for processes such as physisorption; they are essential for the structure and stability of interfaces, and for bulk properties of liquids and molecular crystals. The dispersion interaction is one of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4f1874632f87bdc0533242a3b0768be
https://doi.org/10.3762/bjoc.15.12
https://doi.org/10.3762/bjoc.15.12
Publikováno v:
Physical Chemistry Chemical Physics. 21:24333-24344
We present revised reference values for cell volumes and lattice energies for the widely used X23 benchmark set of molecular crystals by including the effect of thermal expansion. For this purpose, thermally-expanded structures were calculated via th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a361569e3072be3558ff170bc82919ad
https://doi.org/10.1039/c9cp04488d
https://doi.org/10.1039/c9cp04488d
Autor:
Alexandre Tkatchenko, Álvaro Vázquez-Mayagoitia, Brian G. Ernst, Johannes Hoja, Leonardo Medrano Sandonas, Robert A. DiStasio
Rational design of molecules with targeted properties requires understanding quantum-mechanical (QM) structure-property/property-property relationships (SPR/PPR) across chemical compound space. We analyze these relationships using the QM7-X dataset--
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67675489889492d54ac4504d3df7a217
Autor:
Daniele Passerone, Alexandre Tkatchenko, Carlo A. Pignedoli, Johannes Hoja, Aliaksandr V. Yakutovich
Publikováno v:
Journal of the American Chemical Society. 140:1401-1408
We unravel the origin of the recently observed striking enantioselectivity of the PdGa(111) surface with respect to the adsorption of a small organic molecule, 9-ethynylphenanthrene, using first-principles calculations. It turns out that the key ingr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab1c0d5f38f6efa9d28e6e66a03a857d
https://doi.org/10.1021/jacs.7b10980
https://doi.org/10.1021/jacs.7b10980
Autor:
Alexandre Tkatchenko, Marcus A. Neumann, Majid Mortazavi, Jacco van de Streek, Johannes Hoja, Luc Aerts, Luc Quere
Publikováno v:
Communications Chemistry, Vol 2, Iss 1, Pp 1-1 (2019)
In the original version of this Article, there was an error in the address for affiliation 4. This has now been corrected in both the PDF and HTML versions of the Article.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3f5fbe2b10b4b80a331d39346338556
https://doi.org/10.1038/s42004-019-0181-9
https://doi.org/10.1038/s42004-019-0181-9
Autor:
Johannes Hoja, Luc Quere, Marcus A. Neumann, Majid Mortazavi, Luc Aerts, Alexandre Tkatchenko, Jacco van de Streek
Publikováno v:
Communications Chemistry, 2, 70. London, United Kingdom: Springer Nature (2019).
Communications Chemistry
Communications Chemistry, Vol 2, Iss 1, Pp 1-7 (2019)
Communications Chemistry
Communications Chemistry, Vol 2, Iss 1, Pp 1-7 (2019)
The active pharmaceutical ingredient rotigotine—a dopamine agonist for the treatment of Parkinson’s and restless leg diseases—was known to exist in only one polymorphic form since 1985. In 2008, the appearance of a thermodynamically more stable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbbf6a2b2284046278229e38f15d3fd3
https://doi.org/10.1038/s42004-019-0171-y
https://doi.org/10.1038/s42004-019-0171-y
Autor:
J. Christian Schön, Matthew R. Ryder, Jonas Nyman, Seiji Tsuzuki, Alexandre Tkatchenko, Alan Hare, John B. O. Mitchell, Marcus A. Neumann, Julian Helfferich, Samuel Alexander Jobbins, Johannes Hoja, David H. Bowskill, Ivo B. Rietveld, Luca Iuzzolino, Pablo M. Piaggi, Michael T. Ruggiero, Sharmarke Mohamed, Sarah L. Price, Rui Guo, Mihails Arhangelskis, Qiang Zhu, Artem R. Oganov, Matthew Addicoat, Jason C. Cole, Gregory J. O. Beran, Graeme M. Day, Sten O. Nilsson Lill, Doris E. Braun, Scott M. Woodley, Christopher R. Taylor, Virginia M. Burger, German Sastre, Claire S. Adjiman, Noa Marom, Aurora J. Cruz-Cabeza, David McKay, Jan Gerit Brandenburg, Susan M. Reutzel-Edens, Grahame Woollam, Joost A. van den Ende, Volker L. Deringer
Publikováno v:
Faraday Discussions
Faraday Discussions, Royal Society of Chemistry, 2018, 211, pp.325-381. ⟨10.1039/C8FD90031K⟩
Faraday Discussions, Royal Society of Chemistry, 2018, 211, pp.325-381. ⟨10.1039/C8FD90031K⟩
International audience
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0493d7f7ba5ad6f1bee8ff8fe568ab6
https://hal-normandie-univ.archives-ouvertes.fr/hal-02452343
https://hal-normandie-univ.archives-ouvertes.fr/hal-02452343
Autor:
Johannes Hoja, Alexandre Tkatchenko
Publikováno v:
Faraday discussions. 211
The ability to accurately calculate the relative stabilities of numerous polymorphs of a given molecular crystal is crucial for the success of any molecular crystal structure prediction (CSP) approach. We have recently presented a hierarchical CSP pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::577f86ab2ebae7c687bcadbc667d2344
https://pubmed.ncbi.nlm.nih.gov/30042995
https://pubmed.ncbi.nlm.nih.gov/30042995