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HOJA Johannes

Main Referenced Co-authors
TKATCHENKO, Alexandre  (7)
Oganov, Artem R. (2)
Reilly, Anthony M. (2)
Schneider, Elia (2)
Tuckerman, Mark E. (2)
Main Referenced Keywords
Cambridge Structural Database (1); Computational methods (1); crystal structure prediction (1); Dataset (1); lattice energies (1);
Main Referenced Unit & Research Centers
ULHPC - University of Luxembourg: High Performance Computing (2)
Computational Science Division, Argonne National Laboratory (1)
Department of Chemistry and Chemical Biology, Cornell University (1)
Department of Physics and Materials Science, University of Luxembourg (1)
Main Referenced Disciplines
Physics (5)
Chemistry (2)
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others (1)

Publications (total 8)

The most downloaded
171 downloads
Hoja, J., Medrano Sandonas, L., Ernst, B. G., Vazquez-Mayagoitia, A., DiStasio Jr., R. A., & Tkatchenko, A. (02 February 2021). QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. Scientific Data, 8 (43). doi:10.1038/s41597-021-00812-2 https://hdl.handle.net/10993/46074

The most cited

451 citations (Scopus®)

Reilly, A. M., Cooper, R. I., Adjiman, C. S., Bhattacharya, S., Boese, A. D., Brandenburg, J. G., Bygrave, P. J., Bylsma, R., Campbell, J. E., Car, R., Case, D. H., Chadha, R., Cole, J. C., Cosburn, K., Cuppen, H. M., Curtis, F., Day, G. M., DiStasio Jr, R. A., Dzyabchenko, A., ... Groom, C. R. (2016). Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, 72 (4), 439--459. doi:10.1107/S2052520616007447 https://hdl.handle.net/10993/30039

Hoja, J., Medrano Sandonas, L., Ernst, B. G., Vazquez-Mayagoitia, A., DiStasio Jr., R. A., & Tkatchenko, A. (02 February 2021). QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. Scientific Data, 8 (43). doi:10.1038/s41597-021-00812-2
Peer Reviewed verified by ORBi

Hoja, J. (2018). First-Principles Modeling of Molecular Crystals: Crystal Structure Prediction and Vibrational Properties [Doctoral thesis, Unilu - University of Luxembourg]. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/37747

Yakutovich, A. V., Hoja, J., Passerone, D., Tkatchenko, A., & Pignedoli, C. A. (2018). Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). Journal of the American Chemical Society, 140 (4), 1401-1408. doi:10.1021/jacs.7b10980
Peer reviewed

Hoja, J., & Tkatchenko, A. (2018). First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach. Faraday Discussions, 211, 253-274. doi:10.1039/C8FD00066B
Peer Reviewed verified by ORBi

Shtukenberg, A. G., Zhu, Q., Carter, D. J., Vogt, L., Hoja, J., Schneider, E., Song, H., Pokroy, B., Polishchuk, I., Tkatchenko, A., Oganov, A. R., Rohl, A. L., Tuckerman, M. E., & Kahr, B. (2017). Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science. doi:10.1039/C7SC00168A
Peer Reviewed verified by ORBi

Folpini, G., Reimann, K., Woerner, M., Elsaesser, T., Hoja, J., & Tkatchenko, A. (2017). Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters, 119, 097404. doi:10.1103/PhysRevLett.119.097404
Peer Reviewed verified by ORBi

Hoja, J., Reilly, A. M., & Tkatchenko, A. (2016). First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. Wiley Interdisciplinary Reviews: Computational Molecular Science. doi:10.1002/wcms.1294
Peer reviewed

Reilly, A. M., Cooper, R. I., Adjiman, C. S., Bhattacharya, S., Boese, A. D., Brandenburg, J. G., Bygrave, P. J., Bylsma, R., Campbell, J. E., Car, R., Case, D. H., Chadha, R., Cole, J. C., Cosburn, K., Cuppen, H. M., Curtis, F., Day, G. M., DiStasio Jr, R. A., Dzyabchenko, A., ... Groom, C. R. (2016). Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, 72 (4), 439--459. doi:10.1107/S2052520616007447
Peer reviewed

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