Quantum chemistry and structural exploration of crystalline molecular networks ⇨

Recent Publications

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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mroz, D. ; Wang, R. ; Englert, U. ; Dronskowski, R.
Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid
CrystEngComm 23(4), 1052 - 1058 (2021) [10.1039/D0CE01425G]2021 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mroz, D. ; Wang, R. ; Englert, U. ; Dronskowski, R.
Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)
Acta crystallographica / C Structural Chemistry 76(6), 591 - 597 (2020) [10.1107/S2053229620006221]2020 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mann, M.FZJ* ; Mroz, D. ; Henrich, L. ; Houben, A.FZJ* ; van Leusen, J. ; Dronskowski, R.
Syntheses and Characterization of Diammine–Nickel/Cobalt(II)–Bisdicyanamide M(NH 3 ) 2 [N(CN) 2 ] 2 with M = Ni and Co
Inorganic chemistry 58(12), 7803 - 7811 (2019) [10.1021/acs.inorgchem.9b00448]2019 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mroz, D. ; George, J. ; Kremer, M. ; Wang, R. ; Englert, U. ; Dronskowski, R.
A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids
CrystEngComm 21(42), 6396 - 6404 (2019) [10.1039/C9CE00794F]2019 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Möller, A. ; George, J. ; Dronskowski, R.
First Full Structural Characterization of Chloro Formamidinium Salts
Zeitschrift für anorganische und allgemeine Chemie 644(22), 1485 - 1491 (2018) [10.1002/zaac.201800164]2018 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article George, J. ; Wang, R. ; Englert, U. ; Dronskowski, R.
Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene
The journal of chemical physics 147(7), 074112 - (2017) [10.1063/1.4985886]2017 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Deringer, V. L. ; George, J. ; Dronskowski, R. ; Englert, U.
Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions
Accounts of chemical research 50(5), 1231 - 1239 (2017) [10.1021/acs.accounts.7b00067]2017 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Görne, A. ; George, J. ; van Leusen, J. ; Dronskowski, R.
Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3
Inorganics 5(4), 10 - (2017) [10.3390/inorganics5010010]2017 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article George, J. ; Dronskowski, R.
Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization
The journal of physical chemistry <Washington, DC> / A 121(6), 1381 - 1387 (2017) [10.1021/acs.jpca.6b12732]2017 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article George, J. ; Deringer, V. L. ; Wang, A. ; Müller, P. ; Englert, U. ; Dronskowski, R.
Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory
The journal of chemical physics 145(23), 234512 - (2016) [10.1063/1.4972068]2016 BibTeX | EndNote: XML, Text | RIS

All known publications ...
Download: BibTeX | EndNote XML,  Text | RIS |