publications

All publications of Prof. Dr. Janine George till date. Please see google scholar for an updated list

2025

  1. Discovering chemical structure: general discussion
    Alán Aspuru-Guzik, Tim Bechtel, Varinia Bernales, and 8 more authors
    Faraday Discussions, 2025
  2. Synthesis and phase purity of the negative thermal expansion material ZrV 2 O 7
    Aistė Miliūtė, Joana Bustamante, Stephanos Karafiludis, and 6 more authors
    Journal of Materials Chemistry C, 2025
  3. Discovering synthesis targets: general discussion
    Andy S Anker, Alán Aspuru-Guzik, Tim Bechtel, and 8 more authors
    Faraday Discussions, 2025
  4. Atomate2: Modular workflows for materials science
    Alex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, and 8 more authors
    Digital Discovery, 2025
  5. Discovering trends in big data: general discussion
    Ricardo Valencia Albornoz, Dmytro Antypov, Gerd Blanke, and 8 more authors
    Faraday Discussions, 2025
  6. SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction
    Sasan Amariamir, Janine George, and Philipp Benner
    Digital Discovery, 2025
  7. 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
    Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali, and 8 more authors
    arXiv preprint arXiv:2505.03049, 2025
  8. A Python workflow definition for computational materials design
    Jan Janssen, Janine George, Julian Geiger, and 8 more authors
    arXiv preprint arXiv:2505.20366, 2025
  9. Accelerated data-driven materials science with the Materials Project
    Matthew K Horton, Patrick Huck, Ruo Xi Yang, and 8 more authors
    Nature Materials, 2025
  10. Heat capacity estimation of complex materials for energy technologies
    Elana J Cope, Joana Bustamante, Zöe M Johnson, and 4 more authors
    Joule, 2025
  11. Can simple exchange heuristics guide us in predicting magnetic properties of solids?
    Katharina Ueltzen, Aakash A. Naik, Christina Ertural, and 2 more authors
    ChemRxiv, 2025

2024

  1. Jobflow: Computational Workflows Made Simple
    Andrew S Rosen, Max Gallant, Janine George, and 8 more authors
    Journal of Open Source Software, 2024
  2. LobsterPy: A package to automatically analyze LOBSTER runs
    Aakash Ashok Naik, Katharina Ueltzen, Christina Ertural, and 2 more authors
    Journal of Open Source Software, 2024
  3. Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6
    Anupama Ghata, Tim Bernges, Oliver Maus, and 8 more authors
    Advanced Energy Materials, 2024
  4. Chemical ordering and magnetism in face-centered cubic CrCoNi alloy
    Sheuly Ghosh, Katharina Ueltzen, Janine George, and 2 more authors
    npj Computational Materials, 2024
  5. An automated framework for exploring and learning potential-energy surfaces
    Yuanbin Liu, Joe D Morrow, Christina Ertural, and 6 more authors
    arXiv preprint arXiv:2412.16736, 2024

2023

  1. "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
    Brian R Pauw, Sofya Laskina, Aakash Naik, and 4 more authors
    arXiv preprint arXiv:2303.13435, 2023
  2. Silicate glass fracture surface energy calculated from crystal structure and bond-energy data
    M Holzer, T Waurischk, J George, and 2 more authors
    Journal of Non-Crystalline Solids, 2023
  3. A Quantum-Chemical Bonding Database for Solid-State Materials
    A.A. Naik, C. Ertural, N. Dhamrait, and 2 more authors
    Scientific Data, 2023
  4. A foundation model for atomistic materials chemistry
    Ilyes Batatia, Philipp Benner, Yuan Chiang, and 8 more authors
    arXiv preprint arXiv:2401.00096, 2023
  5. Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
    Ron Hildebrandt, Michael Seifert, Janine George, and 5 more authors
    New Journal of Physics, 2023

2022

  1. Automated Bonding Analysis with Crystal Orbital Hamilton Populations
    Janine George, Guido Petretto, Aakash Naik, and 6 more authors
    ChemPlusChem, 2022
  2. Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity
    Tim Bernges, Riley Hanus, Bjoern Wankmiller, and 8 more authors
    Advanced Energy Materials, 2022
  3. Investigations on electron beam irradiated rare-earth doped SrF 2 for application as low fading dosimeter material: evidence for and DFT simulation of a radiation-induced phase
    Michael Arnold, Julia Katzmann, Aakash Naik, and 4 more authors
    Journal of Materials Chemistry C, 2022

2021

  1. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures
    Maxime Markov, Louis Alaerts, Henrique Pereira Coutada Miranda, and 7 more authors
    Proceedings of the National Academy of Sciences, 2021
  2. Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
    Riley Hanus, Janine George, Max Wood, and 7 more authors
    Materials Today Physics, 2021
  3. Ungewöhnliche Oxidationsstufen,(un) gewöhnliche Maßnahmen
    Makus Suta and Janine George
    Nachrichten aus der Chemie, 2021
  4. Automation in DFT-based computational materials science
    Janine George
    Trends in Chemistry, 2021
  5. High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers
    Diana Dahliah, Guillaume Brunin, Janine George, and 3 more authors
    Energy & Environmental Science, 2021

2020

  1. Neue Materialien vorhersagen: Maschinelles Lernen als Werkzeug
    Janine George and Markus Suta
    Nachrichten aus der Chemie, 2020
  2. The limited predictive power of the Pauling rules
    Janine George, David Waroquiers, Davide Di Stefano, and 3 more authors
    Angewandte Chemie International Edition, 2020
  3. LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory
    Ryky Nelson, Christina Ertural, Janine George, and 3 more authors
    Journal of Computational Chemistry, 2020
  4. ChemEnv: a fast and robust coordination environment identification tool
    David Waroquiers, Janine George, Matthew Horton, and 5 more authors
    Acta Crystallographica Section B, 2020
  5. Das Rezept für schmalbandige Leuchtstoffe
    M. Suta and J. George
    Nachrichten aus der Chemie, 2020
  6. Vorhersagen aus Hochdurchsatzstudien
    J George and M Suta
    Nachrichten aus der Chemie, 2020
  7. Combining phonon accuracy with high transferability in Gaussian approximation potential models
    Janine George, Geoffroy Hautier, Albert P. Bartók, and 2 more authors
    The Journal of Chemical Physics, 2020
  8. Temperatur mit Licht messen
    M. Suta and J. George
    Nachrichten aus der Chemie, 2020
  9. Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques
    Janine George and Geoffroy Hautier
    Trends in Chemistry, 2020
  10. Die Materialsynthesemaschine
    Helge Stein, Markus Suta, and Janine George
    Nachrichten aus der Chemie, 2020

2019

  1. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics
    Wei Chen, Janine George, Joel B Varley, and 2 more authors
    npj Computational Materials, 2019
  2. The many flavours of halogen bonds–message from experimental electron density and Raman spectroscopy
    Ruimin Wang, Janine George, Shannon Kimberly Potts, and 3 more authors
    Acta Crystallographica Section C: Structural Chemistry, 2019
  3. A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids
    Damian Mroz, Janine George, Marius Kremer, and 3 more authors
    CrystEngComm, 2019
  4. Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N
    Zili Ma, Aleksander Jaworski, Janine George, and 8 more authors
    The Journal of Physical Chemistry C, 2019

2018

  1. First Full Structural Characterization of Chloro Formamidinium Salts
    Andreas Möller, Janine George, and Richard Dronskowski
    Zeitschrift fuer Anorganische und Allgemeine Chemie, 2018

2017

  1. Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3
    Arno L. Görne, Janine George, Jan Leusen, and 1 more author
    Inorganics, 2017
  2. Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization
    Janine George and Richard Dronskowski
    The Journal of Physical Chemistry A, 2017
  3. Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions
    Volker L. Deringer, Janine George, Richard Dronskowski, and 1 more author
    Accounts of Chemical Research, 2017
  4. Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene
    Janine George, Ruimin Wang, Ulli Englert, and 1 more author
    The Journal of Chemical Physics, 2017
  5. Dichtefunktionaltheoretische Betrachtungen intermolekularer Wechselwirkungen und thermischer Bewegung in Molekülkristallen und metallorganischen Verbindungen
    Janine George
    RWTH Aachen University, 2017

2016

  1. Significant Lanthanoid Substitution Effect on the Redox Reactivity of the Oxygen-Storage Material BaYMn2O5+ δ
    Teruki Motohashi, Makoto Kimura, Yuji Masubuchi, and 3 more authors
    Chemistry of Materials, 2016
  2. Anisotropic thermal motion in transition-metal carbonyls from experiment and ab initio theory
    Volker L. Deringer, Ai Wang, Janine George, and 2 more authors
    Dalton Transactions, 2016
  3. Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory
    Janine George, Volker L Deringer, Ai Wang, and 3 more authors
    The Journal of Chemical Physics, 2016

2015

  1. Dimensionality of Intermolecular Interactions in Layered Crystals by Electronic-Structure Theory and Geometric Analysis
    Janine George, Volker L Deringer, and Richard Dronskowski
    Inorganic chemistry, 2015
  2. Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl
    Yanqing Li, Janine George, Xiaohui Liu, and 1 more author
    Zeitschrift für anorganische und allgemeine Chemie, 2015
  3. β-CuN3: The Overlooked Ground-State Polymorph of Copper Azide with Heterographene-Like Layers
    Xiaohui Liu, Janine George, Stefan Maintz, and 1 more author
    Angewandte Chemie International Edition, 2015
  4. On the DFT Ground State of Crystalline Bromine and Iodine
    Janine George, Christoph Reimann, Volker L Deringer, and 2 more authors
    ChemPhysChem, 2015
  5. Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction
    Janine George, Ai Wang, Volker L. Deringer, and 3 more authors
    CrystEngComm, 2015
  6. Synthesis, Structure, and Properties of SrC (NH) 3, a Nitrogen-Based Carbonate Analogue with the Trinacria Motif
    Ronja Missong, Janine George, Andreas Houben, and 2 more authors
    Angewandte Chemie International Edition, 2015

2014

  1. Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory
    Volker L Deringer, Fangfang Pan, Janine George, and 3 more authors
    CrystEngComm, 2014
  2. Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory
    Janine George, Volker L Deringer, and Richard Dronskowski
    The Journal of Physical Chemistry A, 2014

2012

  1. Oxygen-Storage Materials BaYMn2O5+ δfrom the Quantum-Chemical Point of View
    Michael Gilleßen, Marck Lumeij, Janine George, and 4 more authors
    Chemistry of Materials, 2012

2011

  1. Quantum Chemical Calculations on the Potential Energy Surface of Ozone
    Janine George
    JSC Guest Student Programme, 2011