Publications by authors named "Craig A Peeples"

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Force Field Limitations of All-Atom Continuous Constant pH Molecular Dynamics.
Craig A Peeples, Ruibin Liu, Jana Shen

J Phys Chem B· November 2024

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Force Field Limitations of All-Atom Continuous Constant pH Molecular Dynamics.
Craig A Peeples, Ruibin Liu, Jana Shen

bioRxiv· October 2024

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QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution.
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen

J Chem Theory Comput· July 2024

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QM/MM simulations of EFGR with afatinib reveal the role of the -dimethylaminomethyl substitution.
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen

bioRxiv· May 2024

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Tuning Structural and Optical Properties of Porphyrin-based Hydrogen-Bonded Organic Frameworks by Metal Insertion.
Patrik Tholen, Craig A Peeples, Mehmet M Ayhan, Lukas Wagner, Heidi Thomas

Small· December 2022

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Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity.
Nicholas R Andreychuk, Balamurugan Vidjayacoumar, Jeffrey S Price, Sophie Kervazo, Craig A Peeples

Chem Sci· November 2022

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Coordination-Induced Band Gap Reduction in a Metal-Organic Framework.
Craig A Peeples, Ahmet Çetinkaya, Patrik Tholen, Franz-Josef Schmitt, Yunus Zorlu

Chemistry· February 2022

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Phosphonate Metal-Organic Frameworks: A Novel Family of Semiconductors.
Konrad Siemensmeyer, Craig A Peeples, Patrik Tholen, Franz-Josef Schmitt, Bünyemin Çoşut

Adv Mater· June 2020

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Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks.
Patrik Tholen, Craig A Peeples, Raoul Schaper, Ceyda Bayraktar, Turan Selman Erkal

Nat Commun· June 2020

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Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO.
Craig A Peeples, Georg Schreckenbach

J Chem Theory Comput· August 2016

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