Publications

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Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

L. Foppa, C. Sutton, L. M Ghiringhelli, S. De, P. Löser, S. Schunk, A. Schaefer, M. Scheffler

ACS Catalysis, 12, 4, 2223–2232 (2022)

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Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides

N. R. Singstock, J. C. Ortiz-Rodríguez, J. T. Perryman, C. Sutton, J. M. Velázquez, C. B. Musgrave

JACS, 143, 24, 9113–9122 (2021)

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Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination

C. Wouters, C. Sutton, L. M. Ghiringhelli, T. Markurt, R. Schewski, A. Hassa, H. von Wenckstern, M. Grundmann, M. Scheffler, and M. Albrecht

Physical Review Materials, 4, 125001 (2020)

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Identifying Domains of Applicability of Machine Learning Models for Materials Science

C Sutton, M Boley, LM Ghiringhelli, M. Rupp, J. Vreeken, M Scheffler

Nature Communications, 11, 1-9 (2020)

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Review: First-Principles Atomistic Thermodynamics and Configurational Entropy

C Sutton and S. Levchenko

Frontiers in Chemistry, 8 (2020)

Computational Discovery of Cesium Chloride Double Perovskite Optoelectronic Materials

CJ Bartel, JM Clary, C Sutton, D Vigil-Fowler, BR Goldsmith, AM Holder, CB Musgrave

JACS, 142, 11, 5135-5145 (2020)

Crowd Sourcing Materials Science Challenges with the NOMAD 2018 Kaggle Competition

C Sutton et al.,

npj Computational Materials, 5, 111 (2019)

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New Tolerance Factor for the Prediction of Perovskite Oxides and Halides

CJ Bartel, C Sutton, B. R. Goldsmith, R Ouyang, CB Musgrave, LM Ghiringhelli, M Scheffler

Science Advances, 5, 2 (2019)

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Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-conjugated Systems

C Sutton, Y Yang, D Zhang, W Yang

J. Phys. Chem. Lett., 9, 4029 (2018)

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Machine Learning for Heterogeneous Catalyst Design and Discovery

BR Goldsmith, J Esterhuizen, J-X Liu, CJ Bartel, C Sutton

AIChe Journal, 64, 2311 (2018)

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Accurate treatment of charge-transfer excitations and thermally activated delayed fluorescence using the particle-particle random phase approximation

R Al-Saadon, C Sutton, W Yang

J. Chem. Theory Comput., 14, 3196 (2018)

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Understanding the Effects of Electronic Polarization and Delocalization on Charge-Transport Levels in Oligoacene Systems

C Sutton, NR Tummala, T Kemper, SG Aziz, JS Sears, V Coropceanu, JL Brédas

J. Chem. Phys.,146, 224705 (2017)

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Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

C Sutton, NR Tummala, D Beljonne, JL Brédas

Chem. Mater., 29, 2777 (2017)

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Non-Covalent Intermolecular Interactions in Organic Electronic Materials: Implications for Molecular Packing and Electronic Properties

C Sutton, C Risko, JL Brédas

Chem. Mater., 28, 3-16 (2016)

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Solvent and Solvent Additive Effects on Aggregation of PCBM: A Molecular Perspective

NR Tummala, C Sutton, C Risko, JL Brédas

Chem. Mater., 27, 8261-8272 (2016)

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Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State

C Sutton, MS Marshall, CD Sherrill, C Risko, JL Brédas

J. Amer. Chem. Soc., 137, 8775-8782 (2015)

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The Impact of Exact Exchange Energy in the Description of the Electronic Structure of Organic Charge Transfer Molecular Crystals

A Fonari, C Sutton, V Coropceanu, JL Brédas

Phys. Rev. B, 90, 165205 (2014)

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Accurate Description of Torsion Potentials in Conjugated Polymers using Density Functionals with Reduced Self-interaction Error

C Sutton, T Körzdörfer, MT Gray, M Brunsfeld, RM Parrish, CD Sherrill, JS Sears, JL Brédas

J. Chem. Phys., 140, 054310 (2014)

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Towards a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems

C Sutton, T Körzdörfer, V Coropceanu, JL Brédas

J. Phys. Chem. C, 118, 3925 (2014)

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Vibration-Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin-Film Transistors

PJ Diemer, CR Lyle, Y Mei, C Sutton, MA Loth, JE Anthony, V Coropceanu, JL Brédas, OD Jurchescu

Adv. Mater., 25, 6956 (2013) (Back cover)

Highlighted in Nature and Nature Materials.

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Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties

KA McGarry, W Xie, C Sutton, C Risko, Y Wu, V Young, JL Brédas, CD Frisbie, CJ Douglas, Chem. Mater., 25, 2254 (2013)

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Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

C Sutton, JS Sears, V Coropceanu, JL Brédas

J.Phys. Chem. Lett., 4, 919 (2013)

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Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

PJ Desrochers, C Sutton, ML Abrams, S Ye, F Neese, J Telser, A Ozarowski, J Krzystek, Inorg. Chem., 51, 2793 (2012)

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Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length

T Körzdörfer, JS Sears, C Sutton, JL Brédas

J. Chem. Phys., 135, 204107 (2011)

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Christopher Sutton

Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides

Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination

Identifying Domains of Applicability of Machine Learning Models for Materials Science

Review: First-Principles Atomistic Thermodynamics and Configurational Entropy

Computational Discovery of Cesium Chloride Double Perovskite Optoelectronic Materials

Crowd Sourcing Materials Science Challenges with the NOMAD 2018 Kaggle Competition

New Tolerance Factor for the Prediction of Perovskite Oxides and Halides

Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-conjugated Systems

Machine Learning for Heterogeneous Catalyst Design and Discovery

Accurate treatment of charge-transfer excitations and thermally activated delayed fluorescence using the particle-particle random phase approximation

Understanding the Effects of Electronic Polarization and Delocalization on Charge-Transport Levels in Oligoacene Systems

Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

Non-Covalent Intermolecular Interactions in Organic Electronic Materials: Implications for Molecular Packing and Electronic Properties

Solvent and Solvent Additive Effects on Aggregation of PCBM: A Molecular Perspective

Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State

The Impact of Exact Exchange Energy in the Description of the Electronic Structure of Organic Charge Transfer Molecular Crystals

Accurate Description of Torsion Potentials in Conjugated Polymers using Density Functionals with Reduced Self-interaction Error

Towards a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems

Vibration-Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin-Film Transistors

Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties

Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length

CHEMISTRY, MATERIALS SCIENCE

ADDRESS

Faraday Weg 4-6
14195 Berlin
Germany

CONTACT

T: +1 501 258 40 98
E: sutton@fhi-berlin.mpg.de

Review: First-Principles Atomistic Thermodynamics and Configurational Entropy

Computational Discovery of Cesium Chloride Double Perovskite Optoelectronic Materials

New Tolerance Factor for the Prediction of Perovskite Oxides and Halides

Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length

CHEMISTRY, MATERIALS SCIENCE

ADDRESS

Faraday Weg 4-614195 BerlinGermany

CONTACT

T: +1 501 258 40 98E: sutton@fhi-berlin.mpg.de

Faraday Weg 4-6
14195 Berlin
Germany

T: +1 501 258 40 98
E: sutton@fhi-berlin.mpg.de