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Johannes Hoja
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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
5982016
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
1812017
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
1662019
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
1222017
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
922021
Is electrostatics sufficient to describe hydrogen‐bonding interactions?
J Hoja, AF Sax, K Szalewicz
Chemistry–A European Journal 20 (8), 2292-2300, 2014
682014
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
632019
First-principles stability ranking of molecular crystal polymorphs with the DFT+ MBD approach
J Hoja, A Tkatchenko
Faraday discussions 211, 253-274, 2018
552018
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
502019
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
272017
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
182018
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
152012
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
132014
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
102018
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
42019
“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
22023
The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers
J Hoja, AD Boese
arXiv preprint arXiv:2209.04392, 2022
12022
Quantum Mechanics Enables''Freedom of Design''in Molecular Property Space
L Medrano Sandonas, J Hoja, B Ernst, A Vazquez-Mayagoitia, R Distasio, ...
APS March Meeting Abstracts 2022, G47. 012, 2022
12022
Quantum Mechanics Enables" Freedom of Design" in Molecular Property Space
LM Sandonas, J Hoja, BG Ernst, A Vazquez-Mayagoitia, RA DiStasio Jr, ...
12021
Multimer Embedding Methods: Molecular Crystals and Beyond
AD Boese, J Hoja, A List
Bulletin of the American Physical Society, 2024
2024
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Articles 1–20