Search Results - "Adamczyk, Andrew J."

Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions by Adamczyk, Andrew J, Cao, Jie, Kamerlin, Shina C. L, Warshel, Arieh

“…The proposal that enzymatic catalysis is due to conformational fluctuations has been previously promoted by means of indirect considerations. However, recent…”
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Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome by Adamczyk, Andrew J, Warshel, Arieh

“…The crucial process of aminoacyl-tRNA delivery to the ribosome is energized by the GTPase reaction of the elongation factor Tu (EF-Tu). Advances in the…”
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Nickel hydroxide growth on renewable activated carbon microfibers for the development of supercapacitors by Hinkle, John, Bansode, Archana, Alizadeh, Nima, Poudyal, Amulya, Thornhill, John, Bass, Anthony, Zhang, Xinyu, Adamczyk, Andrew J., Elder, Thomas, Auad, Maria L.

“…Lignin is one of the most common naturally occurring macromolecules. It is associated with cellulose and hemicelluloses in terrestrial plants, providing…”
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Thermochemical Property Estimation of Hydrogenated Silicon Clusters by Adamczyk, Andrew J, Broadbelt, Linda J

“…The thermochemical properties for selected hydrogenated silicon clusters (Si x H y , x = 3–13, y = 0–18) were calculated using quantum chemical calculations…”
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First-principles analysis of acetonitrile reaction pathways to primary, secondary, and tertiary amines on Pd(111) by Adamczyk, Andrew J.

“…•Periodic plane-wave Density Functional Theory (DFT) was used to study acetonitrile reaction pathways to primary, secondary, and tertiary amines on a palladium…”
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Competitive Hydrogen Migration in Silicon Nitride Nanoclusters: Reaction Kinetics Generalized from Supervised Machine Learning by Choi, Yeseul, Adamczyk, Andrew J

“…The rate coefficients for 52 hydrogen shift reactions for silicon nitrides containing up to 6 atoms of silicon and nitrogen have been calculated using the…”
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Cobalt-catalyzed nitrile hydrogenation: Insights into the reaction mechanism and product selectivity from DFT analysis by Lozano-Blanco, Gisela, Adamczyk, Andrew J.

“…•Periodic plane-wave Density Functional Theory (DFT) was used to study acetonitrile reaction pathways to primary, secondary, and tertiary amines on a cobalt…”
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Tuning Hydrogenated Silicon, Germanium, and SiGe Nanocluster Properties Using Theoretical Calculations and a Machine Learning Approach by Choi, Yeseul, Adamczyk, Andrew J

“…There are limited studies available that predict the properties of hydrogenated silicon–germanium (SiGe) clusters. For this purpose, we conducted a…”
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Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations by Wu, Siyuan, Tatarchuk, Bruce J., Adamczyk, Andrew J.

“…•Periodic plane-wave Density Functional Theory (DFT) was implemented to study the reaction pathways in ethylene oxidation on the unpromoted Ag(111) surface…”
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Data‐Driven Investigation of Monosilane and Ammonia Co‐Pyrolysis to Silicon‐Nitride‐Based Ceramic Nanomaterials by Choi, Yeseul, Preston, Thomas J., Adamczyk, Andrew J.

“…With its high strength, high thermal stability, low density, and high electrical resistance, silicon‐nitride‐based ceramics have been widely used as gate…”
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Building a Microkinetic Model from First Principles for Higher Amine Synthesis on Pd Catalyst by Lozano-Blanco, Gisela, Tatarchuk, Bruce J, Adamczyk, Andrew J

“…The hydrogenation of nitriles utilizing heterogeneous catalysis is a significant commercial process for the synthesis of primary, secondary, and tertiary…”
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Model Lignin Oligomer Pyrolysis: Coupled Conformational and Thermodynamic Analysis of β‑O-4′ Bond Cleavage by Azad, Tanzina, Schuler, Jonathan D, Auad, Maria L, Elder, Thomas, Adamczyk, Andrew J

“…The abundance, carbon content, and functionalized nature of lignin make it a promising candidate for targeted valorization to fuels and polymer composites…”
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Computing the Differences between Asn‑X and Gln‑X Deamidation and Their Impact on Pharmaceutical and Physiological Proteins: A Theoretical Investigation Using Model Dipeptides by Lawson, Katherine E., Evans, Megan N., Dekle, Joseph K., Adamczyk, Andrew J.

“…Protein deamidation is a degradation mechanism that significantly impacts both pharmaceutical and physiological proteins. Deamidation impacts two amino acids,…”
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Fentanyl Assay Derived from Intermolecular Interaction-Enabled Small Molecule Recognition (iMSR) with Differential Impedance Analysis for Point-of-Care Testing by Wang, Zhe, Nautiyal, Amit, Alexopoulos, Christopher, Aqrawi, Rania, Huang, Xiaozhou, Ali, Ashraf, Lawson, Katherine E., Riley, Kevin, Adamczyk, Andrew J., Dong, Pei, Zhang, Xinyu

“…Rapid and effective differentiation and quantification of a small molecule drug, such as fentanyl, in bodily fluids are major challenges for diagnosis and…”
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Towards thermoneutral hydrogen evolution reaction using noble metal free molybdenum ditelluride/graphene nanocomposites by Sarwar, Shatila, Ali, Ashraf, Liu, Zhongqi, Li, Junhao, Uprety, Sunil, Lee, Horyun, Wang, Ruigang, Park, Minseo, Bozack, Michael J., Adamczyk, Andrew J, Zhang, Xinyu

“…[Display omitted] •A single-step, fast (90 s), facile microwave-synthesis of MoTe2/graphene.•Excellent electrocatalytic performance for hydrogen evolution…”
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Synthesis of Biobased Novolac Phenol–Formaldehyde Wood Adhesives from Biorefinery-Derived Lignocellulosic Biomass by Bansode, Archana, Barde, Mehul, Asafu-Adjaye, Osei, Patil, Vivek, Hinkle, John, Via, Brian K, Adhikari, Sushil, Adamczyk, Andrew J, Farag, Ramsis, Elder, Thomas, Labbé, Nicole, Auad, Maria L

“…Lignocellulosic biomass is a sustainable alternative to petroleum-derived chemicals to develop biobased wood adhesives, which motivates integrated…”
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Solution processible statistical poly(3-methoxythiophene)-co-poly(3-hexylthiophene) copolymer by Minkler, Michael J., Kim, Jihyuk, Lawson, Katherine E., Ali, Ashraf, Zhao, Rong, Adamczyk, Andrew J., Beckingham, Bryan S.

“…•3-Methoxythiophene (3MoT) is synthesized and verified using 1H NMR spectroscopy.•3-Methoxythiophene is copolymerized with 3-hexylthiophene by Grignard…”
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The Role of Multifunctional Kinetics during Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6 by Adamczyk, Andrew J, Broadbelt, Linda J

“…Kinetic parameters for the dominant pathways during the addition of the four Si2H2 isomers, i.e., trans-HSiSiH, SiSiH2, Si(H)SiH, and Si(H2)Si, to monosilane,…”
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Exploring 1,2-Hydrogen Shift in Silicon Nanoparticles: Reaction Kinetics from Quantum Chemical Calculations and Derivation of Transition State Group Additivity Database by Adamczyk, Andrew J, Reyniers, Marie-Francoise, Marin, Guy B, Broadbelt, Linda J

“…Accurate rate coefficients for 35 1,2-hydrogen shift reactions for hydrides containing up to 10 silicon atoms have been calculated using G3//B3LYP. The overall…”
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Leveraging Atomistic Modeling during Precursor Design for Cobalt Film Deposition by Adamczyk, Andrew J., Cooper, Alan C., Kim, Moo-Sung, Ivanov, Sergei V.

“…Atomic Layer Deposition (ALD) is used to fabricate ultrathin and conformal thin film structures for many semiconductor and thin film device applications. ALD…”
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