| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 641 | 2016 |
| Reliable and practical computational description of molecular crystal polymorphs J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio, A Tkatchenko Science Advances 5 (1), eaau3338, 2019 | 195 | 2019 |
| First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure J Hoja, AM Reilly, A Tkatchenko Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1294, 2017 | 194 | 2017 |
| Powder diffraction and crystal structure prediction identify four new coumarin polymorphs AG Shtukenberg, Q Zhu, DJ Carter, L Vogt, J Hoja, E Schneider, H Song, ... Chemical Science 8 (7), 4926-4940, 2017 | 130 | 2017 |
| QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules J Hoja, L Medrano Sandonas, BG Ernst, A Vazquez-Mayagoitia, ... Scientific data 8 (1), 43, 2021 | 122 | 2021 |
| Is electrostatics sufficient to describe hydrogen‐bonding interactions? J Hoja, AF Sax, K Szalewicz Chemistry–A European Journal 20 (8), 2292-2300, 2014 | 72 | 2014 |
| Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine M Mortazavi, J Hoja, L Aerts, L Quéré, J van de Streek, MA Neumann, ... Communications Chemistry 2 (1), 70, 2019 | 69 | 2019 |
| First-principles stability ranking of molecular crystal polymorphs with the DFT+ MBD approach J Hoja, A Tkatchenko Faraday discussions 211, 253-274, 2018 | 60 | 2018 |
| Revised values for the X23 benchmark set of molecular crystals GA Dolgonos, J Hoja, AD Boese Physical Chemistry Chemical Physics 21 (44), 24333-24344, 2019 | 55 | 2019 |
| Strong local-field enhancement of the nonlinear soft-mode response in a molecular crystal G Folpini, K Reimann, M Woerner, T Elsaesser, J Hoja, A Tkatchenko Physical review letters 119 (9), 097404, 2017 | 33 | 2017 |
| Hidden beneath the surface: Origin of the observed enantioselective adsorption on PdGa (111) AV Yakutovich, J Hoja, D Passerone, A Tkatchenko, CA Pignedoli Journal of the American Chemical Society 140 (4), 1401-1408, 2018 | 21 | 2018 |
| Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces J Hoja, RJ Maurer, AF Sax The Journal of Physical Chemistry B 118 (30), 9017–9027, 2014 | 15 | 2014 |
| Variational solution of the congruently transformed Hamiltonian for many-electron systems using a full-configuration-interaction calculation JM Elward, J Hoja, A Chakraborty Physical Review A—Atomic, Molecular, and Optical Physics 86 (6), 062504, 2012 | 15 | 2012 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 11 | 2024 |
| Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion M Addicoat, CS Adjiman, M Arhangelskis, GJO Beran, D Bowskill, ... Faraday discussions 211, 325-381, 2018 | 11 | 2018 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 8 | 2024 |
| Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties J Hoja, A List, AD Boese Journal of Chemical Theory and Computation 20 (1), 357-367, 2023 | 6 | 2023 |
| “Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties LM Sandonas, J Hoja, BG Ernst, Á Vázquez-Mayagoitia, RA DiStasio, ... Chemical Science 14 (39), 10702-10717, 2023 | 6 | 2023 |
| Adhesion, forces and the stability of interfaces R Guttmann, J Hoja, C Lechner, RJ Maurer, AF Sax Beilstein Journal of Organic Chemistry 15 (1), 106-129, 2019 | 4 | 2019 |
| The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers J Hoja, AD Boese The Journal of Chemical Physics 161 (23), 2024 | 2 | 2024 |
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu