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Displaying 14 results.
    • Journal article
    LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
    Nelson, Ryky Ertural, Christina George, Janine[UCL] Deringer, Volker L. Hautier, Geoffroy[UCL] Dronskowski, Richard (2020) Journal of Computational Chemistry — Vol. 41, no.21, p. 1931-1940 (2020)
    • Journal article
    Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures
    Markov, Maxim[UCL] Alaerts, Louis[UCL] Pereira Coutada Miranda, Henrique[UCL] Petretto, Guido[UCL] Chen, Wei[UCL] George, Janine[UCL] Bousquet, Eric Ghosez, Philippe Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2021) Proceedings of the National Academy of Sciences — Vol. 118, no.17, p. e2026020118 (2021)
    • Journal article
    Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques
    George, Janine[UCL] Hautier, Geoffroy[UCL] (2020) Trends in Chemistry — Vol. -, no.-, p. - (2020)
    • Journal article
    High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers
    Dahliah, Diana[UCL] Brunin, Guillaume[UCL] George, Janine[UCL] Ha, Viet-Anh Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2021) Energy & Environmental Science — Vol. 14, no.9, p. 5057-5073 (2021)
    • Journal article
    Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
    Hanus, Riley George, Janine[UCL] Wood, Max Bonkowski, Alexander[UCL] Cheng, Yongqiang Abernathy, Douglas L. Manley, Michael E. Hautier, Geoffroy[UCL] Snyder, G. Jeffrey Hermann, Raphaël P. (2021) Materials Today Physics — Vol. 18, p. 100344 (2021)
    • Journal article
    Automated Bonding Analysis with Crystal Orbital Hamilton Populations
    George, Janine[UCL] Petretto, Guido[UCL] Naik, Aakash Esters, Marco Jackson, Adam J. Nelson, Ryky Dronskowski, Richard Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2022) ChemPlusChem — Vol. -, no.-, p. e202200123 (2022)
    • Journal article
    Jobflow: Computational Workflows Made Simple
    Rosen, Andrew S. Gallant, Max George, Janine Riebesell, Janosh Sahasrabuddhe, Hrushikesh Shen, Jimmy-Xuan Wen, Mingjian Evans, Matthew[UCL] Petretto, Guido[UCL] Waroquiers, David Rignanese, Gian-Marco[UCL] Persson, Kristin A. Jain, Anubhav Ganose, Alex M. (2024) Journal of Open Source Software — Vol. 9, no.93, p. 5995 (2024)
    • Journal article
    ChemEnv: a fast and robust coordination environment identification tool
    Waroquiers, David[UCL] George, Janine[UCL] Horton, Matthew Schenk, Stephan Persson, Kristin A. Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Hautier, Geoffroy[UCL] (2020) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials — Vol. 76, no.4, p. 683-695 (2020)
    • Journal article
    The Limited Predictive Power of the Pauling Rules
    George, Janine[UCL] Waroquiers, David[UCL] Di Stefano, Davide[UCL] Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2020) Angewandte Chemie International Edition — Vol. 59, no.2-9, p. - (2020)
    • Journal article
    A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids
    Mroz, D. George, Janine[UCL] Kremer, M. Wang, R. Englert, U. Dronskowski, R. (2019) CrystEngComm — Vol. 21, no.42, p. 6396-6404 (2019)
    • Journal article
    High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics
    Chen, Wei[UCL] George, Janine[UCL] Varley, Joel B. Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2019) npj Computational Materials — Vol. 5, no.1, p. - (2019)
    • Journal article
    Combining phonon accuracy with high transferability in Gaussian approximation potential models
    George, Janine[UCL] Hautier, Geoffroy[UCL] Bartók, Albert P. Csányi, Gábor Deringer, Volker L. (2020) The Journal of Chemical Physics — Vol. 153, no.4, p. 044104 (2020)
    • Journal article
    Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N
    Ma, Zili Jaworski, Aleksander George, Janine[UCL] Rokicinska, Anna Thersleff, Thomas Budnyak, Tetyana M. Hautier, Geoffroy[UCL] Pell, Andrew J. Dronskowski, Richard Kuśtrowski, Piotr Slabon, Adam (2019) The Journal of Physical Chemistry C — Vol. 124, no.1, p. 152-160 (2019)
    • Journal article
    The many flavours of halogen bonds – message from experimental electron density and Raman spectroscopy
    Wang, Ruimin George, Janine[UCL] Potts, Shannon Kimberly Kremer, Marius Dronskowski, Richard Englert, Ulli (2019) Acta Crystallographica Section C Structural Chemistry — Vol. 75, no.9, p. 1190-1201 (2019)