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  1. K. E. Lawson, J. K. Dekle, A. J. Adamczyk, "Towards pharmaceutical protein stabilization: DFT and statistical learning studies on non-enzymatic peptide hydrolysis degradation mechanisms", Computational and Theoretical Chemistry, 2022. DOI: 10.1016/j.comptc.2022.113938

  2. A. Ali, S. Sarwar, D. R. Pollard, Z. Wei, R. Wang, X. Zhang, A. J. Adamczyk, "Systematic Mapping of Electrocatalytic Descriptors for Hybrid and Non-Hybrid Molybdenum Dichalcogenides with Graphene Support for Cathodic Hydrogen Generation", ACS Journal of Physical Chemistry C, 2022. DOI: 10.1021/acs.jpcc.2c02116

  3. Z. Wang, A. Nautiyal, C. Alexopoulos, R. Aqrawi, X. Huang, A. Ali, K. E. Lawson, K. Riley, A. J. Adamczyk, P. Dong, X. Zhang, "Fentanyl Assay Derived from Intermolecular Interaction-Enabled Small Molecule Recognition (iMSR) with Differential Impedance Analysis for Point-of-Care Testing", Analytical Chemistry, 2022. DOI: 10.1021/acs.analchem.2c00017

  4. Y. Choi, A. J. Adamczyk, “Competitive Hydrogen Migration in Silicon Nitride Nanoparticles: Reaction Kinetics Generalized from Supervised Machine Learning”, ACS J Phys Chem A, 2022. DOI: 10.1021/acs.jpca.2c01050

  5. K. E. Lawson, J. K. Dekle, M. N. Evans, A. J. Adamczyk, “Deamidation reaction network mapping of pharmacologic and related proteins: Identification of the impact of solvation dielectric on the reaction energetics of Asparagine dipeptides”, RSC Reaction Chemistry & Engineering, 2022. DOI: 10.1039/D2RE00110A

  6. E. E. Claveau, Y. Choi, A. J. Adamczyk, E. Miliordos, “Electronic structure of the ground and excited states of neutral and charged silicon hydrides, SiHx0/+/−“, RSC PhysChemChemPhys2022. DOI:  10.1039/D2CP00956K

  7. S. Sarwar, A. Ali, Y. Wang, R. Ahasan, R. Wang, A. J. Adamczyk, X. Zhang, "Enhancement of hydrogen evolution reaction activity using metal–rich molybdenum sulfotelluride with graphene support: A combined experimental and computational study", Nano Energy, 2021. DOI: 10.1016/j.nanoen.2021.106599

  8. A. Bansode, M. Barde, O. Asafu-Adjaye, V. Patil, J. Hinkle, B. K. Via, S. Adhikari, A. J. Adamczyk, R. Farag, T. Elder, N. Labbé, M. L. Auad, "Synthesis of Biobased Novolac Phenol–Formaldehyde Wood Adhesives from Biorefinery-Derived Lignocellulosic Biomass", ACS Sustainable Chem. Eng., 2021. DOI: 10.1021/acssuschemeng.1c01916

  9. S. Wu, B. J. Tatarchuk, A. J. Adamczyk, "Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations", Surface Science2021. DOI: 10.1016/j.susc.2021.121834

  10. T. Azad, H. F. Torres, M. L. Auad, T. Elder, A. J. Adamczyk, "Isolating key reaction energetics and thermodynamic properties during hardwood model lignin pyrolysis", Phys. Chem. Chem. Phys.2021. DOI: 10.1039/D1CP02917G

  11. S. Sarwar, A. Ali, Z. Liu, J. Li, S. Uprety, H. Lee, R. Wang, M. Park, M. J. Bozack, A. J. Adamczyk, X. Zhang, “Towards Thermoneutral Hydrogen Evolution Reaction Using Noble Metal Free Dichalcogenide/Graphene Nanocomposites”, Journal of Colloids and Interfacial Science, 2020. DOI: 10.1016/j.jcis.2020.07.122

  12. Y. Choi, T. J. Preston, A. J. Adamczyk, “Data-driven investigation of monosilane and ammonia co-pyrolysis to silicon-nitride-based ceramic nanomaterials”, ChemPhysChem, 2020. DOI: 10.1002/cphc.202000561

  13. T. Azad, J. D. Schuler, M. Auad, T. Elder, A. J. Adamczyk, “Model lignin oligomer pyrolysis: Coupled conformational and thermodynamic analysis of β-O-4′ bond cleavage”, Energy & Fuels, 2020. DOI: 10.1021/acs.energyfuels.0c01573

  14. M.J. Minkler, J. Kim, K.E. Lawson, A. Ali, R. Zhao, A.J. Adamczyk, B.S. Beckingham, “Solution processible statistical poly(3-methoxythiophene)-co-poly(3-hexylthiophene) copolymer”, Materials Letters2019, 256, 126563. DOI: 10.1016/j.matlet.2019.126563

  15. G. Lozano-Blanco, B.J. Tatarchuk, A.J. Adamczyk, “Building a Microkinetic Model from First Principles for Higher Amine Synthesis on Pd Catalyst”, Ind. Eng. Chem. Res.2019, 58, 19022-19032. DOI: 10.1021/acs.iecr.9b03577 (INVITED)

  16. G. Lozano-Blanco, A.J. Adamczyk, “Cobalt-catalyzed nitrile hydrogenation: Insights into the reaction mechanism and product selectivity from DFT analysis”, Surface Science, 2019, 688, 31-44. DOI: 10.1016/j.susc.2019.06.003

  17. A. J. Adamczyk, “First-principles analysis of acetonitrile reaction pathways to primary, secondary, and tertiary amines on Pd(111)”, Surface Science, 2019, 682, 84-98. DOI: 10.1016/j.susc.2018.09.006

  18. Y. Choi, A. J. Adamczyk, “Tuning Hydrogenated Silicon, Germanium, and SiGe Nanocluster Properties Using Theoretical Calculations and a Machine Learning Approach”, The Journal of Physical Chemistry A , 2018, 122, 9851-9868. DOI: 10.1021/acs.jpca.8b09797

  19. A. J. Adamczyk, A.C. Cooper, M.-S. Kim, S.V. Ivanov, “Leveraging Atomistic Modeling during Precursor Design for Cobalt Film Deposition”, Computer Aided Chemical Engineering, 2018, 157-162. DOI: 10.1016/B978-0-444-64241-7.50021-5

  20. J. Al-Rashid , A. J. Adamczyk, T. Panitzsch , G. Lal, A. Arnold, J. Su, “Aldehyde Emissions from Flexible Molded Foam”, American Chemistry Council Center for the Polyurethanes Industry (CPI) Tech. Conf. Proc., 2015, 1-18. DOI: 10.1016/ACCCPI2015

  21. ​T. Eom, T. Gwon, S. Yoo, B. J. Choi, M.-S. Kim, S. Ivanov, A. J. Adamczyk, I. Buchanan, M. Xiao, C. S. Hwang, “Chemical Interaction and Ligand Exchange between [(CH3)3Si]3Sb Precursor and Atomic Layer Deposited Sb2Te3 Films”, J. Mater. Chem. C, 2015, 3, 1365-1370. DOI: 10.1039/C4TC02688H

  22. A. J. Adamczyk, J. Cao, S. C. L. Kamerlin, A. Warshel, “Catalysis by Dihydrofolate Reductase and Other Enzymes arises from Electrostatic Preorganization, not Conformational Motions”, Proc. Natl. Acad. Sci. U. S. A., 2011, 108 (34), 14115-14120. DOI: 10.1073/pnas.1111252108

  23. A. J. Adamczyk, L. J. Broadbelt, “Thermochemical Property Estimation for Multifunctional Polycyclic Silicon Hydrides”, J. Phys. Chem. A, 2011, 115 (32), 8969–8982. DOI: 10.1039/C4TC02688H

  24. A. J. Adamczyk, A. Warshel, “Converting Structural Information into an Allosteric‑Energy‑Based Picture for EF-Tu Activation by the Ribosome”, Proc. Natl. Acad. Sci. U. S. A., 2011, 108 (24), 9827-9832. DOI: 10.1039/C4TC02688H

  25. A. J. Adamczyk, L. J. Broadbelt, “The Role of Multifunctional Kinetics during Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6”, J. Phys. Chem. A, 2011, 115 (11), 2409-2422. DOI: 10.1039/C4TC02688H

  26. A. J. Adamczyk, M.-F. Reyniers, G. B. Marin, L. J. Broadbelt, “Hydrogenated Amorphous Silicon Nanostructures: Novel Structure-Reactivity Relationships for Cyclization and Ring Opening in the Gas Phase”, Theor. Chem. Acc., 2011, 128 (1), 91-113. DOI: 10.1039/C4TC02688H

  27. A. J. Adamczyk, M.-F. Reyniers, G. B. Marin, L. J. Broadbelt, “Kinetic Correlations for H2 Addition and Elimination Reaction Mechanisms during Silicon Hydride Pyrolysis”, Phys. Chem. Chem. Phys., 2010, 12 (39), 12676-96. DOI: 10.1039/C4TC02688H

  28. B. Hidding, M. Fikri, M. Bozkurt, C. Schulz, T. Soltner, A. Kornath, M. Pfitzner, M. Lang, A. J. Adamczyk, L. Broadbelt, H. Ellerbrock, D. Simone, C. Bruno, “Spiking of Hydrocarbon Fuels with Silanes-based Combustion Enhancers”, The ISTS Special Issue of Transactions of JSASS Aerospace Technology Japan, 2010, 8, 39-45. DOI: 10.1039/C4TC02688H

  29. A. J. Adamczyk, M.-F. Reyniers, G. B. Marin, L. J. Broadbelt, “Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity”, ChemPhysChem, 2010, 11 (9), 1978–94. DOI: 10.1039/C4TC02688H

  30. A. J. Adamczyk, M.-F. Reyniers, G. B. Marin, L. J. Broadbelt, “Exploring 1,2-Hydrogen Shift in Silicon Nanoparticles: Reaction Kinetics from Quantum Chemical Calculations and Derivation of Transition State Group Additivity (TSGA) Database”, J. Phys. Chem. A, 2009, 113 (41), 10933-46. DOI: 10.1039/C4TC02688H

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