Esther Heid

发表

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Connor W. Coley, W. Green, C. Flamm, 2021, Journal of Chemical Information and Modeling.

Dielectric spectroscopy and time dependent Stokes shift: two faces of the same coin?

O. Steinhauser, C. Schröder, Esther Heid, 2020, Physical chemistry chemical physics : PCCP.

Connor W. Coley, K. Jensen, W. Green, 2022, Chemical science.

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications

W. Green, Esther Heid, Jiannan Liu, 2021, J. Chem. Inf. Model..

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

Connor W. Coley, Thomas J. Struble, K. Jensen, 2020, Chemical science.

Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models.

Alexander D. MacKerell, Payal Chatterjee, C. Schröder, 2019, Physical chemistry chemical physics : PCCP.

The role of distinc microRNAs in stemness and malignancy of Ewing sarcoma and their epigenetic regulation

Esther Heid, 2018 .

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control.

C. Schröder, S. Boresch, Esther Heid, 2020, The Journal of chemical physics.

Additive polarizabilities of halides in ionic liquids and organic solvents.

C. Schröder, Esther Heid, Moritz B. Heindl, 2018, The Journal of chemical physics.

Machine-Learning-Guided Discovery of Electrochemical Reactions

Andrew F. Zahrt, K. Jensen, K. Y. Nandiwale, 2022, Journal of the American Chemical Society.

Computational solvation dynamics: Implementation, application, and validation

C. Schröder, Esther Heid, 2020 .

The physical significance of the Kamlet-Taft π* parameter of ionic liquids.

S. Spange, C. Schröder, Esther Heid, 2020, Physical chemistry chemical physics : PCCP.

Thioglycolate-based task-specific ionic liquids: Metal extraction abilities vs acute algal toxicity.

M. Schagerl, B. Keppler, F. Jirsa, 2017, Journal of hazardous materials.

Polarizability in ionic liquid simulations causes hidden breakdown of linear response theory.

C. Schröder, Esther Heid, 2019, Physical chemistry chemical physics : PCCP.

Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations† †Electronic supplementary information (ESI) available: Higher order and partial correlation functions, corrections to Gaussian statistics and structure analysis for all systems. See DOI: 10

C. Schröder, Esther Heid, 2018, Physical chemistry chemical physics : PCCP.

Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: A Computational Approach.

C. Schröder, Esther Heid, 2017, The journal of physical chemistry. B.

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.

C. Schröder, Esther Heid, Sophia Harringer, 2016, The Journal of chemical physics.

Computational solvation dynamics of oxyquinolinium betaine linked to trehalose.

C. Schröder, Esther Heid, 2016, The Journal of chemical physics.

Additive value of transarterial embolization to systemic sirolimus treatment in kaposiform hemangioendothelioma

M. Wildgruber, J. Ricke, W. Wohlgemuth, 2020, International journal of cancer.

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

William H. Green, Esther Heid, W. Green, 2021, J. Chem. Inf. Model..

Langevin behavior of the dielectric decrement in ionic liquid water mixtures.

L. M. Varela, O. Steinhauser, C. Schröder, 2018, Physical chemistry chemical physics : PCCP.

Additive polarizabilities in ionic liquids.

Carlos E. S. Bernardes, P. Marquetand, O. Steinhauser, 2016, Physical chemistry chemical physics : PCCP.

Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning.

G. Madsen, J. Carrete, Esther Heid, 2023, The Journal of chemical physics.

On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes.

C. Schröder, Esther Heid, W. Moser, 2017, Physical chemistry chemical physics : PCCP.

On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods

Jonas Boström, Esther Heid, Giovanni Bolcato, 2021, J. Chem. Inf. Model..

Fundamental limitations of the time-dependent Stokes shift for investigating protein hydration dynamics.

D. Braun, Esther Heid, 2019, Physical chemistry chemical physics : PCCP.

Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect

O. Steinhauser, C. Schröder, Esther Heid, 2019, RSC advances.

Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR, NOE, and DRS.

O. Steinhauser, D. Braun, C. Schröder, 2019, The Journal of chemical physics.

Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field.

M. Salanne, Kyle G. Reeves, C. Schröder, 2021, The Journal of chemical physics.

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Christoph Flamm, William H. Green, Connor W. Coley, 2021, J. Chem. Inf. Model..

Quantum mechanical determination of atomic polarizabilities of ionic liquids.

C. Schröder, Esther Heid, A. Szabadi, 2018, Physical chemistry chemical physics : PCCP.

Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations - the Validity of Relaxation Models.

R. Ludwig, O. Steinhauser, C. Schröder, 2020, The journal of physical chemistry letters.

On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes.

C. Schröder, Esther Heid, W. Moser, 2017, Physical chemistry chemical physics : PCCP.

Characterizing Uncertainty in Machine Learning for Chemistry

Florence H. Vermeire, W. Green, Esther Heid, 2023, J. Chem. Inf. Model..

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Christoph Flamm, William H. Green, Connor W. Coley, 2021, Journal of Chemical Information and Modeling.

Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization.

Alexander D. MacKerell, Payal Chatterjee, C. Schröder, 2019, Journal of chemical theory and computation.

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Yunsie Chung, Kevin P. Greenman, 2023, J. Chem. Inf. Model..

Evaluating excited state atomic polarizabilities of chromophores

Esther Heid, Christian Schröder, Patricia A. Hunt, 2018, Physical Chemistry, Chemical Physics - PCCP.

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications

W. Green, Esther Heid, Jiannan Liu, 2021, J. Chem. Inf. Model..