@article{aspuru2025discovering,title={Discovering chemical structure: general discussion},author={Aspuru-Guzik, Al{\'a}n and Bechtel, Tim and Bernales, Varinia and Biggin, Philip C and Bigi, Filippo and Borges, Itamar and Briling, Ksenia R and Cheung, Joshua and Collins, Christopher M and Darmawan, Kevion K and others},journal={Faraday Discussions},volume={256},pages={177--220},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D4FD90061H}}
Synthesis and phase purity of the negative thermal expansion material ZrV 2 O 7
Aistė Miliūtė, Joana Bustamante, Stephanos Karafiludis, and 6 more authors
@article{miliute2025synthesis,title={Synthesis and phase purity of the negative thermal expansion material ZrV 2 O 7},author={Mili{\=u}t{\.e}, Aist{\.e} and Bustamante, Joana and Karafiludis, Stephanos and Z{\"o}llner, Moritz and Eddah, Mustapha and Emmerling, Franziska and Mieller, Bj{\"o}rn and George, Janine and Stawski, Tomasz M},journal={Journal of Materials Chemistry C},volume={13},number={6},pages={2956--2968},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D4TC04095C}}
Discovering synthesis targets: general discussion
Andy S Anker, Alán Aspuru-Guzik, Tim Bechtel, and 8 more authors
@article{anker2025discovering,title={Discovering synthesis targets: general discussion},author={Anker, Andy S and Aspuru-Guzik, Al{\'a}n and Bechtel, Tim and Bigi, Filippo and Briling, Ksenia R and Das, Basita and David, Nicholas and Day, Graeme M and Deringer, Volker L and Dyer, Matthew and others},journal={Faraday Discussions},volume={256},pages={639--663},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D4FD90064B}}
Atomate2: Modular workflows for materials science
Alex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, and 8 more authors
@article{ganose2025atomate2,title={Atomate2: Modular workflows for materials science},author={Ganose, Alex M and Sahasrabuddhe, Hrushikesh and Asta, Mark and Beck, Kevin and Biswas, Tathagata and Bonkowski, Alexander and Bustamante, Joana and Chen, Xin and Chiang, Yuan and Chrzan, Daryl C and others},journal={Digital Discovery},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D5DD00019J}}
Discovering trends in big data: general discussion
Ricardo Valencia Albornoz, Dmytro Antypov, Gerd Blanke, and 8 more authors
@article{albornoz2025discovering,title={Discovering trends in big data: general discussion},author={Albornoz, Ricardo Valencia and Antypov, Dmytro and Blanke, Gerd and Borges, Itamar and Bran, Andres Marulanda and Cheung, Joshua and Collins, Christopher M and David, Nicholas and Day, Graeme M and Deringer, Volker L and others},journal={Faraday Discussions},volume={256},pages={520--550},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D4FD90063D}}
SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction
Sasan Amariamir, Janine George, and Philipp Benner
@article{amariamir2025syncotrain,title={SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction},author={Amariamir, Sasan and George, Janine and Benner, Philipp},journal={Digital Discovery},volume={4},number={6},pages={1437--1448},year={2025},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D4DD00394B}}
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
@article{zimmermann202534,title={34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery},author={Zimmermann, Yoel and Bazgir, Adib and Al-Feghali, Alexander and Ansari, Mehrad and Bocarsly, Joshua and Brinson, L Catherine and Chiang, Yuan and Circi, Defne and Chiu, Min-Hsueh and Daelman, Nathan and others},journal={arXiv preprint arXiv:2505.03049},year={2025},doi={https://doi.org/10.48550/arXiv.2505.03049}}
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger, and 8 more authors
@article{janssen2025python,title={A Python workflow definition for computational materials design},author={Janssen, Jan and George, Janine and Geiger, Julian and Bercx, Marnik and Wang, Xing and Ertural, Christina and Schaarschmidt, Joerg and Ganose, Alex M and Pizzi, Giovanni and Hickel, Tilmann and others},journal={arXiv preprint arXiv:2505.20366},year={2025},doi={https://doi.org/10.48550/arXiv.2505.20366}}
Accelerated data-driven materials science with the Materials Project
Matthew K Horton, Patrick Huck, Ruo Xi Yang, and 8 more authors
@article{horton2025accelerated,title={Accelerated data-driven materials science with the Materials Project},author={Horton, Matthew K and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M and Dwaraknath, Shyam and Ganose, Alex M and Kingsbury, Ryan S and Wen, Mingjian and Shen, Jimmy X and Mathis, Tyler S and others},journal={Nature Materials},pages={1--11},year={2025},publisher={Nature Publishing Group},doi={https://doi.org/10.1038/s41563-025-02272-0}}
Heat capacity estimation of complex materials for energy technologies
Elana J Cope, Joana Bustamante, Zöe M Johnson, and 4 more authors
@article{cope2025heat,title={Heat capacity estimation of complex materials for energy technologies},author={Cope, Elana J and Bustamante, Joana and Johnson, Z{\"o}e M and Lancaster, Alicia and Gurunathan, Ramya and George, Janine and Agne, Matthias T},journal={Joule},year={2025},publisher={Elsevier},doi={https://doi.org/10.1016/j.joule.2025.102054}}
Can simple exchange heuristics guide us in predicting magnetic properties of solids?
Katharina Ueltzen, Aakash A. Naik, Christina Ertural, and 2 more authors
@article{Ueltzen_Naik_Ertural_Benner_George_2025,title={Can simple exchange heuristics guide us in predicting magnetic properties of solids?},doi={https://doi.org/10.26434/chemrxiv-2025-xj84d},journal={ChemRxiv},author={Ueltzen, Katharina and Naik, Aakash A. and Ertural, Christina and Benner, Philipp and George, Janine},year={2025}}
Medium-range structural order in amorphous arsenic
Yuanbin Liu, Yuxing Zhou, Richard Ademuwagun, and 4 more authors
@article{liu2025medium,title={Medium-range structural order in amorphous arsenic},author={Liu, Yuanbin and Zhou, Yuxing and Ademuwagun, Richard and Walterbos, Luc and George, Janine and Elliott, Stephen R and Deringer, Volker L},journal={arxiv},year={2025},doi={https://doi.org/10.48550/arXiv.2509.02484}}
@article{hoque2025mechanochemically,title={Mechanochemically Synthesized Covalent Organic Framework Effectively Captures PFAS Contaminants},author={Hoque, Maroof Arshadul and Sommerfeld, Thomas and Lisec, Jan and Das, Prasenjit and Prinz, Carsten and Heinekamp, Christian and Stolar, Tomislav and Etter, Martin and Rosenberger, David and George, Janine and others},journal={Small},volume={21},number={44},pages={e09275},year={2025},doi={https://doi.org/10.1002/smll.202509275}}
Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study
Joana Bustamante, Anupama Ghata, Aakash A. Naik, and 4 more authors
@article{bustamante2025thermal,title={Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study},author={Bustamante, Joana and Ghata, Anupama and Naik, Aakash A. and Ertural, Christina and Ueltzen, Katharina and Zeier, Wolfgang G. and George, Janine},year={2025},journal={arxiv},doi={https://doi.org/10.48550/arXiv.2510.23133}}
Transport Novelty Distance: A Distributional Metric for Evaluating Material Generative Models
Paul Hagemann, Simon Müller, Janine George, and 1 more author
@article{hagemann2025transport,title={Transport Novelty Distance: A Distributional Metric for Evaluating Material Generative Models},author={Hagemann, Paul and M{\"u}ller, Simon and George, Janine and Benner, Philipp},journal={arxiv},year={2025},doi={https://doi.org/10.48550/arXiv.2512.09514}}
2024
Jobflow: Computational Workflows Made Simple
Andrew S Rosen, Max Gallant, Janine George, and 8 more authors
@article{rosen2024jobflow,title={Jobflow: Computational Workflows Made Simple},author={Rosen, Andrew S and Gallant, Max and George, Janine and Riebesell, Janosh and Sahasrabuddhe, Hrushikesh and Shen, Jimmy-Xuan and Wen, Mingjian and Evans, Matthew L and Petretto, Guido and Waroquiers, David and others},journal={Journal of Open Source Software},volume={9},number={93},pages={5995},year={2024},doi={https://doi.org/10.21105/joss.05995}}
LobsterPy: A package to automatically analyze LOBSTER runs
Aakash Ashok Naik, Katharina Ueltzen, Christina Ertural, and 2 more authors
@article{naik2024lobsterpy,title={LobsterPy: A package to automatically analyze LOBSTER runs},author={Naik, Aakash Ashok and Ueltzen, Katharina and Ertural, Christina and Jackson, Adam J and George, Janine},journal={Journal of Open Source Software},volume={9},number={94},pages={6286},year={2024},doi={https://doi.org/10.21105/joss.06286}}
Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6
Anupama Ghata, Tim Bernges, Oliver Maus, and 8 more authors
@article{ghata2024exploring,title={Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6},author={Ghata, Anupama and Bernges, Tim and Maus, Oliver and Wankmiller, Bj{\"o}rn and Naik, Aakash Ashok and Bustamante, Joana and Gaultois, Michael W. and Delaire, Olivier and Hansen, Michael Ryan and George, Janine and others},journal={Advanced Energy Materials},year={2024},doi={https://doi.org/10.1002/aenm.202402039}}
Chemical ordering and magnetism in face-centered cubic CrCoNi alloy
Sheuly Ghosh, Katharina Ueltzen, Janine George, and 2 more authors
@article{ghosh2024chemical,title={Chemical ordering and magnetism in face-centered cubic CrCoNi alloy},author={Ghosh, Sheuly and Ueltzen, Katharina and George, Janine and Neugebauer, J{\"o}rg and K{\"o}rmann, Fritz},journal={npj Computational Materials},volume={10},number={1},pages={284},year={2024},publisher={Nature Publishing Group UK London},doi={https://doi.org/10.1038/s41524-024-01439-8}}
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D Morrow, Christina Ertural, and 6 more authors
@article{liu2024automated,title={An automated framework for exploring and learning potential-energy surfaces},author={Liu, Yuanbin and Morrow, Joe D and Ertural, Christina and Fragapane, Natascia L and Gardner, John LA and Naik, Aakash A and Zhou, Yuxing and George, Janine and Deringer, Volker L},journal={arXiv preprint arXiv:2412.16736},year={2024},doi={https://doi.org/10.48550/arXiv.2412.16736}}
2023
"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
Brian R Pauw, Sofya Laskina, Aakash Naik, and 4 more authors
@article{pauw2023ultima,title={"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction},author={Pauw, Brian R and Laskina, Sofya and Naik, Aakash and Smales, Glen J and George, Janine and Bre{\ss}ler, Ingo and Benner, Philipp},journal={arXiv preprint arXiv:2303.13435},year={2023},doi={https://doi.org/10.48550/arXiv.2303.13435}}
Silicate glass fracture surface energy calculated from crystal structure and bond-energy data
M Holzer, T Waurischk, J George, and 2 more authors
@article{holzer2023silicate,title={Silicate glass fracture surface energy calculated from crystal structure and bond-energy data},author={Holzer, M and Waurischk, T and George, J and Maa{\ss}, R and M{\"u}ller, R},journal={Journal of Non-Crystalline Solids},volume={622},pages={122679},year={2023},publisher={Elsevier},doi={https://doi.org/10.1016/j.jnoncrysol.2023.122679}}
A Quantum-Chemical Bonding Database for Solid-State Materials
A.A. Naik, C. Ertural, N. Dhamrait, and 2 more authors
@article{naik2023quantum,title={A Quantum-Chemical Bonding Database for Solid-State Materials},author={Naik, A.A. and Ertural, C. and Dhamrait, N. and Benner, P. and George, J.},journal={Scientific Data},volume={10},pages={610},year={2023},doi={https://doi.org/10.1038/s41597-023-02477-5}}
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, and 8 more authors
@article{batatia2023foundation,title={A foundation model for atomistic materials chemistry},author={Batatia, Ilyes and Benner, Philipp and Chiang, Yuan and Elena, Alin M and Kov{\'a}cs, D{\'a}vid P and Riebesell, Janosh and Advincula, Xavier R and Asta, Mark and Avaylon, Matthew and Baldwin, William J and others},journal={arXiv preprint arXiv:2401.00096},year={2023},doi={https://doi.org/10.48550/arXiv.2401.00096}}
Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
Ron Hildebrandt, Michael Seifert, Janine George, and 5 more authors
@article{hildebrandt2023determination,title={Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI},author={Hildebrandt, Ron and Seifert, Michael and George, Janine and Blaurock, Steffen and Botti, Silvana and Krautscheid, Harald and Grundmann, Marius and Sturm, Chris},journal={New Journal of Physics},volume={25},number={12},pages={123022},year={2023},publisher={IOP Publishing},doi={https://doi.org/10.1088/1367-2630/ad1141}}
2022
Automated Bonding Analysis with Crystal Orbital Hamilton Populations
Janine George, Guido Petretto, Aakash Naik, and 6 more authors
@article{george2022automated,title={Automated Bonding Analysis with Crystal Orbital Hamilton Populations},author={George, Janine and Petretto, Guido and Naik, Aakash and Esters, Marco and Jackson, Adam J and Nelson, Ryky and Dronskowski, Richard and Rignanese, Gian-Marco and Hautier, Geoffroy},journal={ChemPlusChem},volume={87},number={11},pages={e202200123},year={2022},doi={https://doi.org/10.1002/cplu.202200123}}
Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity
Tim Bernges, Riley Hanus, Bjoern Wankmiller, and 8 more authors
@article{bernges2022considering,title={Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity},author={Bernges, Tim and Hanus, Riley and Wankmiller, Bjoern and Imasato, Kazuki and Lin, Siqi and Ghidiu, Michael and Gerlitz, Marius and Peterlechner, Martin and Graham, Samuel and Hautier, Geoffroy and others},journal={Advanced Energy Materials},pages={2200717},year={2022},doi={https://doi.org/10.1002/aenm.202200717}}
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
@article{arnold2022investigations,title={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},author={Arnold, Michael and Katzmann, Julia and Naik, Aakash and G{\"o}rne, Arno L and H{\"a}rtling, Thomas and George, Janine and Schuster, Christiane},journal={Journal of Materials Chemistry C},volume={10},number={32},pages={11579--11587},year={2022},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D2TC01773C}}
2021
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
@article{markov2021ferroelectricity,title={Ferroelectricity and multiferroicity in anti--Ruddlesden--Popper structures},author={Markov, Maxime and Alaerts, Louis and Miranda, Henrique Pereira Coutada and Petretto, Guido and Chen, Wei and George, Janine and Bousquet, Eric and Ghosez, Philippe and Rignanese, Gian-Marco and Hautier, Geoffroy},journal={Proceedings of the National Academy of Sciences},volume={118},number={17},pages={e2026020118},year={2021},publisher={National Academy of Sciences},doi={https://doi.org/10.1073/pnas.2026020118}}
Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
Riley Hanus, Janine George, Max Wood, and 7 more authors
@article{hanus2021uncovering,title={Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics},author={Hanus, Riley and George, Janine and Wood, Max and Bonkowski, Alexander and Cheng, Yongqiang and Abernathy, Douglas L and Manley, Michael E and Hautier, Geoffroy and Snyder, G Jeffrey and Hermann, Rapha{\"e}l},journal={Materials Today Physics},year={2021},doi={https://doi.org/10.1016/j.mtphys.2021.100344}}
@article{suta2021ungewohnliche,title={Ungew{\"o}hnliche Oxidationsstufen,(un) gew{\"o}hnliche Ma{\ss}nahmen},author={Suta, Makus and George, Janine},journal={Nachrichten aus der Chemie},volume={69},number={4},pages={73--78},year={2021},publisher={Wiley Online Library},doi={https://doi.org/10.1002/nadc.20214109053}}
Automation in DFT-based computational materials science
@article{george2021automation,title={Automation in DFT-based computational materials science},author={George, Janine},journal={Trends in Chemistry},volume={3},number={9},pages={697--699},year={2021},publisher={Cell Press},doi={https://doi.org/10.1016/j.trechm.2021.07.001}}
High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers
Diana Dahliah, Guillaume Brunin, Janine George, and 3 more authors
@article{dahliah2021high,title={High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers},author={Dahliah, Diana and Brunin, Guillaume and George, Janine and Ha, Viet-Anh and Rignanese, Gian-Marco and Hautier, Geoffroy},journal={Energy \& Environmental Science},volume={14},number={9},pages={5057--5073},year={2021},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/D1EE00801C}}
2020
Neue Materialien vorhersagen: Maschinelles Lernen als Werkzeug
@article{george2020neue,title={Neue Materialien vorhersagen: Maschinelles Lernen als Werkzeug},author={George, Janine and Suta, Markus},journal={Nachrichten aus der Chemie},volume={68},number={2},pages={49--52},year={2020},publisher={Wiley Online Library},doi={https://doi.org/10.1002/nadc.20204093535}}
The limited predictive power of the Pauling rules
Janine George, David Waroquiers, Davide Di Stefano, and 3 more authors
@article{george2020limited,title={The limited predictive power of the Pauling rules},author={George, Janine and Waroquiers, David and Di Stefano, Davide and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy},journal={Angewandte Chemie International Edition},year={2020},doi={https://doi.org/10.1002/ange.202000829}}
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
@article{nelson2020lobster,title={LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory},author={Nelson, Ryky and Ertural, Christina and George, Janine and Deringer, Volker L and Hautier, Geoffroy and Dronskowski, Richard},journal={Journal of Computational Chemistry},volume={41},number={21},pages={1931--1940},year={2020},publisher={John Wiley \& Sons, Inc. Hoboken, USA},doi={https://doi.org/10.1002/jcc.26353}}
ChemEnv: a fast and robust coordination environment identification tool
David Waroquiers, Janine George, Matthew Horton, and 5 more authors
@article{waroquiers2020chemenv,title={ChemEnv: a fast and robust coordination environment identification tool},author={Waroquiers, David and George, Janine and Horton, Matthew and Schenk, Stephan and Persson, Kristin A and Rignanese, G-M and Gonze, Xavier and Hautier, Geoffroy},journal={Acta Crystallographica Section B},volume={76},number={4},pages={683--695},year={2020},publisher={International Union of Crystallography},doi={https://doi.org/10.1107/S2052520620007994}}
@article{suta2020rezept,title={Das Rezept f{\"u}r schmalbandige Leuchtstoffe},author={Suta, M. and George, J.},journal={Nachrichten aus der Chemie},volume={68},number={54-58},year={2020},doi={https://doi.org/10.1002/nadc.20204096059}}
@article{george2020vorhersagen,title={Vorhersagen aus Hochdurchsatzstudien},author={George, J and Suta, M},journal={Nachrichten aus der Chemie},volume={68},number={7-8},pages={80--83},year={2020},doi={https://doi.org/10.1002/nadc.20204096056}}
Combining phonon accuracy with high transferability in Gaussian approximation potential models
Janine George, Geoffroy Hautier, Albert P. Bartók, and 2 more authors
@article{george2020combining,title={Combining phonon accuracy with high transferability in Gaussian approximation potential models},author={George, Janine and Hautier, Geoffroy and Bart{\'o}k, Albert P. and Cs{\'a}nyi, G{\'a}bor and Deringer, Volker L.},journal={The Journal of Chemical Physics},volume={153},pages={044104},year={2020},doi={https://doi.org/10.1063/5.0013826}}
@article{suta2020temperatur,title={Temperatur mit Licht messen},author={Suta, M. and George, J.},journal={Nachrichten aus der Chemie},volume={68},pages={68--73},year={2020},doi={https://doi.org/10.1002/nadc.20204096060}}
Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques
@article{george2020chemist,title={Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques},author={George, Janine and Hautier, Geoffroy},journal={Trends in Chemistry},year={2020},doi={https://doi.org/10.1016/j.trechm.2020.10.007}}
@article{stein2020materialsynthesemaschine,title={Die Materialsynthesemaschine},author={Stein, Helge and Suta, Markus and George, Janine},journal={Nachrichten aus der Chemie},volume={68},number={12},pages={66--69},year={2020},publisher={Wiley Online Library},doi={https://doi.org/10.1002/nadc.20204096061}}
2019
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
@article{chen2019high,title={High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics},author={Chen, Wei and George, Janine and Varley, Joel B and Rignanese, Gian-Marco and Hautier, Geoffroy},journal={npj Computational Materials},volume={5},pages={72},year={2019},doi={https://doi.org/10.1038/s41524-019-0208-x}}
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
@article{wang2019many,title={The many flavours of halogen bonds--message from experimental electron density and Raman spectroscopy},author={Wang, Ruimin and George, Janine and Potts, Shannon Kimberly and Kremer, Marius and Dronskowski, Richard and Englert, Ulli},journal={Acta Crystallographica Section C: Structural Chemistry},volume={75},number={9},pages={1190--1201},year={2019},publisher={International Union of Crystallography},doi={https://doi.org/10.1107/S205322961901132X}}
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
@article{mroz2019new,title={A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids},author={Mroz, Damian and George, Janine and Kremer, Marius and Wang, Ruimin and Englert, Ulli and Dronskowski, Richard},journal={CrystEngComm},year={2019},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/C9CE00794F}}
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
@article{ma2019exploring,title={Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N},author={Ma, Zili and Jaworski, Aleksander and George, Janine and Rokicinska, Anna and Thersleff, Thomas and Budnyak, Tetyana M and Hautier, Geoffroy and Pell, Andrew J and Dronskowski, Richard and Kustrowski, Piotr and others},journal={The Journal of Physical Chemistry C},volume={124},number={1},pages={152--160},year={2019},publisher={American Chemical Society},doi={https://doi.org/10.1021/acs.jpcc.9b09838}}
2018
First Full Structural Characterization of Chloro Formamidinium Salts
Andreas Möller, Janine George, and Richard Dronskowski
Zeitschrift fuer Anorganische und Allgemeine Chemie, 2018
@article{moller2018first,title={First Full Structural Characterization of Chloro Formamidinium Salts},author={M{\"o}ller, Andreas and George, Janine and Dronskowski, Richard},journal={Zeitschrift fuer Anorganische und Allgemeine Chemie},volume={644},pages={1485},year={2018},publisher={Wiley Blackwell (John Wiley \& Sons)},doi={https://doi.org/10.1002/zaac.201800164}}
2017
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
@article{gorne2017synthesis,title={Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3},author={G{\"o}rne, Arno L. and George, Janine and van Leusen, Jan and Dronskowski, Richard},journal={Inorganics},year={2017},doi={https://doi.org/10.3390/inorganics5010010}}
Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization
@article{george2017tetrel,title={Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization},author={George, Janine and Dronskowski, Richard},journal={The Journal of Physical Chemistry A},volume={121},number={6},pages={1381--1387},year={2017},publisher={ACS Publications},doi={https://doi.org/10.1021/acs.jpca.6b12732}}
Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions
Volker L. Deringer, Janine George, Richard Dronskowski, and 1 more author
@article{deringer2017plane,title={Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions},author={Deringer, Volker L. and George, Janine and Dronskowski, Richard and Englert, Ulli},journal={Accounts of Chemical Research},year={2017},doi={https://doi.org/10.1021/acs.accounts.7b00067}}
Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene
Janine George, Ruimin Wang, Ulli Englert, and 1 more author
@article{george2017lattice,title={Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene},author={George, Janine and Wang, Ruimin and Englert, Ulli and Dronskowski, Richard},journal={The Journal of Chemical Physics},volume={147},pages={074112},year={2017},publisher={AIP},doi={https://doi.org/10.1063/1.4985886}}
Dichtefunktionaltheoretische Betrachtungen intermolekularer Wechselwirkungen und thermischer Bewegung in Molekülkristallen und metallorganischen Verbindungen
@phdthesis{george2017dichtefunktionaltheoretische,title={Dichtefunktionaltheoretische Betrachtungen intermolekularer Wechselwirkungen und thermischer Bewegung in Molek{\"u}lkristallen und metallorganischen Verbindungen},author={George, Janine},year={2017},school={RWTH Aachen University},doi={https://doi.org/10.18154/RWTH-2017-09473}}
2016
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
@article{motohashi2016significant,title={Significant Lanthanoid Substitution Effect on the Redox Reactivity of the Oxygen-Storage Material BaYMn2O5+ $\delta$},author={Motohashi, Teruki and Kimura, Makoto and Masubuchi, Yuji and Kikkawa, Shinichi and George, Janine and Dronskowski, Richard},journal={Chemistry of Materials},volume={28},number={12},pages={4409--4414},year={2016},publisher={American Chemical Society},doi={https://doi.org/10.1021/acs.chemmater.6b01501}}
Anisotropic thermal motion in transition-metal carbonyls from experiment and ab initio theory
Volker L. Deringer, Ai Wang, Janine George, and 2 more authors
@article{deringer2016anisotropic,title={Anisotropic thermal motion in transition-metal carbonyls from experiment and ab initio theory},author={Deringer, Volker L. and Wang, Ai and George, Janine and Dronskowski, Richard and Englert, Ulli},journal={Dalton Transactions},year={2016},doi={https://doi.org/10.1039/C6DT02487D}}
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
@article{george2016lattice,title={Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory},author={George, Janine and Deringer, Volker L and Wang, Ai and M{\"u}ller, Paul and Englert, Ulli and Dronskowski, Richard},journal={The Journal of Chemical Physics},volume={145},number={23},year={2016},publisher={AIP Publishing},doi={https://doi.org/10.1063/1.4972068}}
2015
Dimensionality of Intermolecular Interactions in Layered Crystals by Electronic-Structure Theory and Geometric Analysis
Janine George, Volker L Deringer, and Richard Dronskowski
@article{george2015dimensionality,title={Dimensionality of Intermolecular Interactions in Layered Crystals by Electronic-Structure Theory and Geometric Analysis},author={George, Janine and Deringer, Volker L and Dronskowski, Richard},journal={Inorganic chemistry},volume={54},number={3},pages={956--962},year={2015},publisher={American Chemical Society},doi={https://doi.org/10.1021/ic5023328}}
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
@article{li2015synthesis,title={Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl},author={Li, Yanqing and George, Janine and Liu, Xiaohui and Dronskowski, Richard},journal={Zeitschrift f{\"u}r anorganische und allgemeine Chemie},volume={641},number={2},pages={266--269},year={2015},publisher={WILEY-VCH Verlag},doi={https://doi.org/10.1002/zaac.201400496}}
β-CuN3: The Overlooked Ground-State Polymorph of Copper Azide with Heterographene-Like Layers
Xiaohui Liu, Janine George, Stefan Maintz, and 1 more author
@article{liu2015beta,title={$\beta$-CuN3: The Overlooked Ground-State Polymorph of Copper Azide with Heterographene-Like Layers},author={Liu, Xiaohui and George, Janine and Maintz, Stefan and Dronskowski, Richard},journal={Angewandte Chemie International Edition},volume={54},number={6},pages={1954--1959},year={2015},publisher={WILEY-VCH Verlag},doi={https://doi.org/10.1002/anie.201410987}}
On the DFT Ground State of Crystalline Bromine and Iodine
Janine George, Christoph Reimann, Volker L Deringer, and 2 more authors
@article{george2015dft,title={On the DFT Ground State of Crystalline Bromine and Iodine},author={George, Janine and Reimann, Christoph and Deringer, Volker L and Bredow, Thomas and Dronskowski, Richard},journal={ChemPhysChem},volume={16},number={4},pages={728--732},year={2015},publisher={WILEY-VCH Verlag},doi={https://doi.org/10.1002/cphc.201402890}}
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
@article{george2015anisotropic,title={Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction},author={George, Janine and Wang, Ai and Deringer, Volker L. and Wang, Ruimin and Dronskowski, Richard and Englert, Ulli},journal={CrystEngComm},year={2015},doi={https://doi.org/10.1039/C5CE01219H}}
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
@article{missong2015synthesis,title={Synthesis, Structure, and Properties of SrC (NH) 3, a Nitrogen-Based Carbonate Analogue with the Trinacria Motif},author={Missong, Ronja and George, Janine and Houben, Andreas and Hoelzel, Markus and Dronskowski, Richard},journal={Angewandte Chemie International Edition},volume={54},number={41},pages={12171--12175},year={2015},publisher={WILEY-VCH Verlag},doi={https://doi.org/10.1002/anie.201507113}}
2014
Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory
Volker L Deringer, Fangfang Pan, Janine George, and 3 more authors
@article{deringer2014intermolecular,title={Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory},author={Deringer, Volker L and Pan, Fangfang and George, Janine and M{\"u}ller, Paul and Dronskowski, Richard and Englert, Ulli},journal={CrystEngComm},volume={16},number={2},pages={135--138},year={2014},publisher={Royal Society of Chemistry},doi={https://doi.org/10.1039/C3CE41779D},}
Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory
Janine George, Volker L Deringer, and Richard Dronskowski
@article{george2014cooperativity,title={Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory},author={George, Janine and Deringer, Volker L and Dronskowski, Richard},journal={The Journal of Physical Chemistry A},volume={118},number={17},pages={3193--3200},year={2014},publisher={American Chemical Society},doi={https://doi.org/10.1021/jp5015302}}
2012
Oxygen-Storage Materials BaYMn2O5+ δfrom the Quantum-Chemical Point of View
Michael Gilleßen, Marck Lumeij, Janine George, and 4 more authors
@article{gillessen2012oxygen,title={Oxygen-Storage Materials BaYMn2O5+ $\delta$ from the Quantum-Chemical Point of View},author={Gille{\ss}en, Michael and Lumeij, Marck and George, Janine and Stoffel, Ralf and Motohashi, Teruki and Kikkawa, Shinichi and Dronskowski, Richard},journal={Chemistry of Materials},volume={24},number={10},pages={1910--1916},year={2012},publisher={American Chemical Society},doi={https://doi.org/10.1021/cm300655y}}
2011
Quantum Chemical Calculations on the Potential Energy Surface of Ozone
@article{george2011quantum,title={Quantum Chemical Calculations on the Potential Energy Surface of Ozone},author={George, Janine},journal={JSC Guest Student Programme},pages={61},year={2011},publisher={Citeseer},}