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Publications

  1. Machine-Learning-Backed Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions. R. Wanzenböck, E. Heid, M. Riva, G. Franceschi, A. M. Imre, J. Carrete, U. Diebold, G. K. H. Madsen. Submitted (2024). Preprint: DOI:10.26434/chemrxiv-2024-9l6jc-v2
  2. Spatially resolved uncertainties for machine learning potentials. E. Heid, J. Schörghuber, R. Wanzenböck, G. K. H. Madsen. J. Chem. Inf. Model. (2024), 64, 6377-6387 DOI:10.1021/acs.jcim.4c00904
  3. LoGAN: Local generative adversarial network for novel structure prediction. P. Kovacs, E. Heid, G. K. H. Madsen. Submitted (2024). Preprint: DOI:10.26434/chemrxiv-2024-vf9l1
  4. Chemprop: A Machine Learning Package for Chemical Property Prediction. E. Heid, K. P. Greenman, Y. Chung, S.-C. Li, D. E. Graff, F. H. Vermeire, H. Wu, W. H. Green, C. J. McGill. J. Chem. Inf. Model. (2023), 64, 9-17 DOI:10.1021/acs.jcim.3c01250
  5. EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions. E. Heid, D. Probst, W. H. Green, G. K. H. Madsen. Chem. Sci. (2023), 14, 14229-14242. DOI:10.1039/D3SC02048G
  6. Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning. J. Carrete, J. Montes-Campos, R. Wanzenböck, E. Heid, G. K. H. Madsen. J. Chem. Phys. (2023), 158, 204801 DOI:10.1063/5.0146905
  7. Characterizing Uncertainty in Machine Learning for Chemistry. E. Heid, C. J. McGill, F. Vermeire, W. H. Green. J. Chem. Inf. Model. (2023), 63, 4012-4029 DOI:10.1021/acs.jcim.3c00373
  8. Machine Learning-Guided Discovery of New Electrochemical Reactions. A. Zahrt, Y. Mo, K. Nandiwale, R. Shprints, E. Heid, K. F. Jensen. J. Am. Chem. Soc. (2022), 144, 22599-22610 DOI:10.1021/jacs.2c08997
  9. On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods. G. Bolcato, E. Heid, J. Boström. J. Chem. Inf. Model. (2022) 62, 1388-1398, DOI:10.1021/acs.jcim.1c01535
  10. Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study. A. Szabadi, P. Honegger, F. Schöfbeck, M. Sappl, E. Heid, O. Steinhauser, C. Schröder. Phys. Chem. Chem. Phys. (2022) 24, 15776-15790, DOI:10.1039/D2CP00898J
  11. Similarity based enzymatic retrosynthesis. K. Sankaranarayanan, E. Heid, C. W. Coley, D. Verma, W. H. Green, K. F. Jensen. Chem. Sci. (2022) 13, 6039-6053, DOI:10.1039/D2SC01588A
  12. Machine learning of reaction properties via learned representations of the condensed graph of reaction. E. Heid, W. H. Green. J. Chem. Inf. Model. (2022) 62, 2101-2110, DOI:10.1021/acs.jcim.1c00975
  13. Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. E. Heid, J. Liu, A. Aude, W. H. Green. J. Chem. Inf. Model. (2021) 62, 16-26, DOI:10.1021/acs.jcim.1c01192
  14. EHreact: Extended Hasse diagrams for the extraction and scoring of enzymatic reaction templates. E. Heid, S. Goldman, K. Sankaranarayaran, C. W. Coley, C. Flamm, W. H. Green. J. Chem. Inf. Model (2021) 61, 4949-4061, DOI:10.1021/acs.jcim.1c00921
  15. Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field. R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne. J. Chem. Phys. (2021) 155, 074504, DOI:10.1063/5.0061891
  16. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Y. Guan, C. W. Coley, H. Wu, D. Ranasinghe, E. Heid, T. J. Struble, L. Pattanaik, W. H. Green, K. F. Jensen. Chem. Sci. (2021) 12, 2198-2208, DOI:10.1039/D0SC04823B
  17. The physical significance of the Kamlet–Taft π* parameter of ionic liquids. N. Weiß, C. H Schmidt, G. Thielemann, E. Heid, C. Schröder, S. Spange. Phys. Chem. Chem. Phys. (2021) 23, 1616-1626, DOI:10.1039/D0CP04989A
  18. Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control. E. Heid, S. Boresch, C. Schröder. J. Chem. Phys. (2020) 152, 094105, DOI:10.1063/1.5143746
  19. Understanding the nature of nuclear magnetic resonance relaxation by means of fast-field-cycling relaxometry and molecular dynamics simulations—the validity of relaxation models. P. Honegger, V. Overbeck, A. Strate, A. Appelhagen, M. Sappl, E. Heid, C. Schröder, R. Ludwig, O. Steinhauser. J. Phys. Chem. Lett. (2020) 11, 2165-2170, DOI:10.1021/acs.jpclett.0c00087
  20. Dielectric spectroscopy and time dependent Stokes shift: two faces of the same coin? P. Honegger, E. Heid, C. Schröder, O. Steinhauser. Phys. Chem. Chem. Phys. (2020) 22, 18388-18399, DOI:10.1039/D0CP02840A
  21. Computational solvation dynamics: Implementation, application, and validation. C. Schröder, E. Heid. Annu. Rep. Comput. Chem. (2020) 16, 93-154, DOI:10.1016/bs.arcc.2020.07.001
  22. Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR, NOE, and DRS. E. Heid, P. Honegger, D. Braun, A. Szabadi, T. Stankovic, O. Steinhauser, C. Schröder. J. Chem. Phys. (2019) 150, 175102, DOI:10.1063/1.5095058
  23. Toward prediction of electrostatic parameters for force fields that explicitly treat electronic polarization. E. Heid, M. Fleck, P. Chatterjee, C. Schröder, A. D. MacKerell Jr. J. Chem. Theory Comput. (2019) 15, 2460-2469, DOI:10.1021/acs.jctc.8b01289
  24. Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect. P. Honegger, E. Heid, S. Schmode, C. Schröder, O. Steinhauser. RSC Adv. (2019) 9, 36982-36993, DOI:10.1039/C9RA08008B
  25. Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models. E. Heid, S. Schmode, P. Chatterjee, A. D. MacKerell Jr, C. Schröder. Phys. Chem. Chem. Phys. (2019) 21, 17703-17710, DOI:10.1039/C9CP03000J
  26. Fundamental limitations of the time-dependent Stokes shift for investigating protein hydration dynamics. E. Heid, D. Braun. Phys. Chem. Chem. Phys. (2019) 21, 4435-4443, DOI:10.1039/C8CP07623E
  27. Polarizability in ionic liquid simulations causes hidden breakdown of linear response theory. E. Heid, C. Schröder. Phys. Chem. Chem. Phys. (2019) 21, 1023-1028, DOI:10.1039/C8CP06569A
  28. Additive polarizabilities of halides in ionic liquids and organic solvents. E. Heid, M. Heindl, P. Dienstl, C. Schröder. J. Chem. Phys. (2018) 149, 044302, DOI:10.1063/1.5043156
  29. Langevin behavior of the dielectric decrement in ionic liquid water mixtures. E. Heid, B. Docampo-Alvarez, L. M. Varela, K. Prosenz, O. Steinhauser, C. Schröder. Phys. Chem. Chem. Phys. (2018) 20, 15106-15117, DOI:10.1039/C8CP02111B
  30. Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations. E. Heid, C. Schröder. Phys. Chem. Chem. Phys. (2018) 20, 5246-5255, DOI:10.1039/C7CP07052G
  31. Quantum mechanical determination of atomic polarizabilities of ionic liquids. E. Heid, A. Szabadi, C. Schröder. Phys. Chem. Chem. Phys. (2018) 20, 10992-10996, DOI:10.1039/C8CP01677A
  32. Evaluating excited state atomic polarizabilities of chromophores. E. Heid, P. A. Hunt, C. Schröder. Phys. Chem. Chem. Phys. (2018) 20, 8554-8563, DOI:10.1039/C7CP08549D
  33. Effect of a tertiary butyl group on polar solvation dynamics in aqueous solution: a computational approach. E. Heid, C. Schröder. J. Phys. Chem. B (2017) 121, 9639-9646, DOI:10.1021/acs.jpcb.7b05039
  34. Thioglycolate-based task-specific ionic liquids: Metal extraction abilities vs acute algal toxicity. S. Platzer, R. Leyma, S. Wolske, W. Kandioller, E. Heid, C. Schröder, M. Schagerl, R. Krachler, F. Jirsa, B. K. Keppler. J. Hazard. Mater. (2017) 340, 113-119, DOI:10.1016/j.jhazmat.2017.06.053
  35. On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes. E. Heid, W. Moser, C. Schröder. Phys. Chem. Chem. Phys. (2017) 19, 10940-10950, DOI:10.1039/C6CP08575J
  36. Computational solvation dynamics of oxyquinolinium betaine linked to trehalose. E. Heid, C. Schröder. J. Chem. Phys. (2016) 145, 164507, DOI:10.1063/1.4966189
  37. The small impact of various partial charge distributions in ground and excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium betaine in diverse water models. E. Heid, S. Harringer, C. Schröder. J. Chem. Phys. (2016) 145, 164506, DOI:10.1063/1.4966147
  38. Additive polarizabilities in ionic liquids. C. E. S. Bernardes, K. Shimizu, J. N. C. Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder. Phys. Chem. Chem. Phys. (2016) 18, 1665-1670, DOI:10.1039/C5CP06595J

(c) Copyright 2022 Esther Heid