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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 13, 2022
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and reviewMax L Davidson, Simon Grabowsky, Dylan JayatilakaActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 13, 2022
Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole moleculesAngelo GavezzottiActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 13, 2022
X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrateMax L Davidson, Simon Grabowsky, Dylan JayatilakaActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 15, 2022
Ab initio simulations of α- and β-ammonium carbamate (NH4·NH2CO2), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffractionChristopher M Howard, Ian G Wood, Kevin S Knight, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 15, 2022
Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffractionGloria Elena Tobón Zapata, Dina Marcela Martínez Carmona, Gustavo Alberto Echeverría, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 15, 2022
Synthesis and investigation of the thermal properties of [Co(NH3)6][Co(C2O4)3]·3H2O and [Ir(NH3)6][Ir(C2O4)3]Evgeny Filatov, Varvara Lagunova, Ilia Kochetygov, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 15, 2022
Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation studyAndrii Shyichuk, Dagmara Kulesza, Eugeniusz ZychActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methodsAnders Broo, Sten O Nilsson LillActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostaticsEdward O Pyzer-Knapp, Hugh P G Thompson, Graeme M DayActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Generation of crystal structures using known crystal structures as analoguesJason C Cole, Colin R Groom, Murray G Read, et al.Pageof 106