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Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?
J Chem Phys. 2019 Jul 28;151(4):044106. doi: 10.1063/1.5108829.
J Chem Phys. 2019.
PMID: 31370509
Free article.
Reproducibility in density functional theory calculations of solids.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.
Lejaeghere K, et al. Among authors: jochym db.
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.
Science. 2016.
PMID: 27013736
Free article.
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Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS).
Liborio L, Sturniolo S, Jochym D.
Liborio L, et al. Among authors: jochym d.
J Chem Phys. 2018 Apr 7;148(13):134114. doi: 10.1063/1.5024450.
J Chem Phys. 2018.
PMID: 29626903
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Pressure-induced Pb-Pb bonding and phase transition in Pb2SnO4.
Spahr D, Stękiel M, Zimmer D, Bayarjargal L, Bunk K, Morgenroth W, Milman V, Refson K, Jochym D, Byrne PJP, Winkler B.
Spahr D, et al. Among authors: jochym d.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Dec 1;76(Pt 6):979-991. doi: 10.1107/S205252062001238X. Epub 2020 Nov 3.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020.
PMID: 33289710
Free PMC article.
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Mechanism of enhancement of ferroelectricity of croconic acid with temperature.
Mukhopadhyay S, Gutmann MJ, Jiménez-Ruiz M, Jochym DB, Wikfeldt KT, Refson K, Fernandez-Alonso F.
Mukhopadhyay S, et al. Among authors: jochym db.
Phys Chem Chem Phys. 2017 Dec 13;19(48):32216-32225. doi: 10.1039/c7cp06039d.
Phys Chem Chem Phys. 2017.
PMID: 29131205
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Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals.
Arhangelskis M, Jochym DB, Bernasconi L, Friščić T, Morris AJ, Jones W.
Arhangelskis M, et al. Among authors: jochym db.
J Phys Chem A. 2018 Sep 20;122(37):7514-7521. doi: 10.1021/acs.jpca.8b03481. Epub 2018 Sep 11.
J Phys Chem A. 2018.
PMID: 30160965
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Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene.
Robbins AJ, Ng WT, Jochym D, Keal TW, Clark SJ, Tozer DJ, Hodgkinson P.
Robbins AJ, et al. Among authors: jochym d.
Phys Chem Chem Phys. 2007 May 21;9(19):2389-96. doi: 10.1039/b701291h. Epub 2007 Mar 27.
Phys Chem Chem Phys. 2007.
PMID: 17492102
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Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties.
Fair R, Jackson A, Voneshen D, Jochym D, Le D, Refson K, Perring T.
Fair R, et al. Among authors: jochym d.
J Appl Crystallogr. 2022 Nov 29;55(Pt 6):1689-1703. doi: 10.1107/S1600576722009256. eCollection 2022 Dec 1.
J Appl Crystallogr. 2022.
PMID: 36570656
Free PMC article.
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