SELECTED PUBLICATIONS
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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
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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
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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
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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
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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
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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 PhysChemChemPhys, 2022. DOI: 10.1039/D2CP00956K
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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
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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
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S. Wu, B. J. Tatarchuk, A. J. Adamczyk, "Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations", Surface Science, 2021. DOI: 10.1016/j.susc.2021.121834
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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
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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
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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
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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
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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 Letters, 2019, 256, 126563. DOI: 10.1016/j.matlet.2019.126563
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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)
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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
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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
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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
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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
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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
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​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
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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
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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
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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
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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
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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
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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
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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
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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
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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