BMCOS (Benchmark datasets of crystalline organic semiconductors)
CPOSS (Control and Prediction of the Organic Solid State)
M Dudek, K Druzbicki, Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules, CrystEngComm 24, 1665 (2022)
D Bowskill, I Sugden, S Konstantinopoulos, C Adjiman, C Pantelides, Crystal Structure Prediction Methods for Organic Molecules: State of the Art, Annu Rev Chem Biomol Eng 12, 593 (2021)
K Shen, M Fan, L Hall, Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models, Macromolecules 54, 2031 (2021)
S Price, Control and prediction of the organic solid state: a challenge to theory and experiment, Proc R Soc A 474, 20180351 (2018) – doi
T F Harrelson, A J Moule, R Faller, Modeling organic electronic materials: bridging length and time scales, Mol Simul 43, 730 (2017)
J Hoja, A M Reilly, A Tkatchenko, First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure, WIREs Comput Mol Sci 2016, e1294 (2016) – doi
Computational Pharmaceutical Solid State Chemistry, ed Y A Abramov (Wiley, 2016)
A M Reilly etal, Report on the sixth blind test of organic crystal structure prediction methods, Acta Cryst B 72, 439 (2016) – doi, zip
G J O Beran, Modeling Polymorphic Molecular Crystals with Electronic Structure Theory, CR 116, 5567 (2016)
G J O Beran, J D Hartman, Y N Heit, Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography, ACR 49, 2501 (2016)
S L Price, Predicting crystal structures of organic compounds, CSR 43, 2098 (2014)
D A Bardwell etal, Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test, Acta Cryst B 67, 535 (2011) – zip
M Spackman, D Jayatilaka, Hirshfeld surface analysis, CrystEngComm 11, 19 (2009)
F Della Pia, A Zen, D Alfe, A Michaelides, How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?, PRL 133, 046401 (2024) – doi
A Zhugayevych, W Sun, T van der Heide, C Lien-Medrano, T Frauenheim, S Tretiak, Benchmark Data Set of Crystalline Organic Semiconductors, JCTC 19, 8481 (2023) – doi, zip
S Nam, E Cho, E Sim, K Burke, Explaining and Fixing DFT Failures for Torsional Barriers, JPCL 12, 2796 (2021)
H Ishii, S Obata, N Niitsu, S Watanabe, H Goto, K Hirose, N Kobayashi, T Okamoto, J Takeya, Charge mobility calculation of organic semiconductors without use of experimental single-crystal data, Sci Rep 10, 2524 (2020)
C Greenwell, G Beran, Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules, Cryst Growth Des 20, 4875 (2020)
G Dolgonos, J Hoja, A Boese, Revised values for the X23 benchmark set of molecular crystals, PCCP 21, 24333 (2019) – doi, revised X23
J Hoja, H Ko, M A Neumann, R Car, R A DiStasio, A Tkatchenko, Reliable and practical computational description of molecular crystal polymorphs, Sci Adv 5, eaau3338 (2019) – zip
A Zen, J Brandenburg, J Klimes, A Tkatchenko, D Alfe, A Michaelides, Fast and accurate quantum Monte Carlo for molecular crystals, PNAS 115, 1724 (2018)
J G Brandenburg, S Grimme, Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods, Acta Cryst B 72, 502 (2016) – doi, zip, POLY59 set
V Sharma, C Wang, R G Lorenzini, R Ma, Q Zhu, D W Sinkovits, G Pilania, A R Oganov, S Kumar, G A Sotzing, S A Boggs, R Ramprasad, Rational design of all organic polymer dielectrics, Nat Commun 5, 4845 (2014)
T Bereau, D Andrienko, O A von Lilienfeld, Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules, JCTC 11, 3225 (2015) – zip
Q Zhu, V Sharma, A Oganov, R Ramprasad, Predicting polymeric crystal structures by evolutionary algorithms, JCP 141, 154102 (2014)
B Schatschneider, S Monaco, J Liang, A Tkatchenko, High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons, JPCC 118, 19964 (2014) – doi
M A Neumann, Tailor-Made Force Fields for Crystal-Structure Prediction Marcus, JPCB 112, 9810 (2008)
T Sewell, R Menikoff, D Bedrov, G Smith, A molecular dynamics simulation study of elastic properties of HMX, JCP 119, 7417 (2003) – doi