@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}}
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},}