Publications

For more information, check out Google Scholar: https://scholar.google.com/citations?user=O9hTM9YAAAAJ&hl=en

Book Chapters

Applications of Ab Initio Molecular Dynamics for Modeling Batteries, J. Young and M. Smeu, Computational Design of Battery Materials, Springer Verlag (2023, accepted)

Journal Publications

[43] Effect of a Ti layer on the growth of binder-free carbon nanotubes on Cu foil and their performance as lithium ion battery anodes, G. S. Gudavalli, M. Nepal, J. Young, M. Smeu, T. P. Dhakal, Energy Advances 2 1182 (2023)

[42] Electrosorption, Desorption, and Oxidation of Perfluoroalkyl Carboxylic Acids (PFCAs) via MXene-Based Electrocatalytic Membranes, Q. Ma, J. Gao, B. Moussa, J. Young, M. Zhao, W. Zhang, ACS Applied Materials and Interfaces 15 29149 (2023)

[41] Modified Born method for modeling melting temperature using ab initio molecular dynamics, M. A. Woodcox, J. Young, M. Smeu, Journal of Physics: Condensed Matter 35 365901 (2023)

[40] Nanoscale Hydrophobicity and Electrochemical Mapping Provides Insights into Facet Dependent Silver Nanoparticle Dissolution, Q. Ma, J. Young, J. Gao, Y. Tao, W. Zhang, Journal of Physical Chemistry Letters 14 2665 (2023)

[39] Decoupling Electron- and Phase-Transfer Processes to Enhance Electrochemical Nitrate-to-Ammonia Conversion by Blending Hydrophobic PTFE Nanoparticles within the Electrocatalyst Layer, J. Gao, Q. Ma, J. Young, J. C. Crittenden, W. Zhang, Advanced Energy Materials 13 2370037 (2023)

[38] Elucidating facet dependent electronic and electrochemical properties of Cu2O nanocrystals using AFM/SCEM and DFT, Q. Ma, J. Young, S. Basuray, G. Cheng, J. Gao, N. Yao, W. Zhang, Nano Today 45 101538 (2022)

[37] Synthesis and Stabilization of Cubic Gauche Polynitrogen under Radio-Frequency Plasma, H. Zhuang, S. Alzaim, S. Li, E. M. Benchafia, J. Young, N. M. Ravindra, Z. Iqbal, X. Wang, Chemistry of Materials 34 4712 (2022)

[36] Ab initio determination of a simultaneous dual-ion charging mechanism for Ni0.25Mn0.75O2 through redox reactions of Ni 2+/Ni4+ and O2-/O, R. Shepard, S. Brennan, T. R. Juran, J. Young, M. Smeu, Journal of Materials Chemistry A 10 18916 (2022)

[35] Effect of chemical substitution and external strain on phase stability and ferroelectricity in two dimensional M2CT2 MXenes, M. Li, O. Omisakin, J. Young, Nanoscale 14 6970 (2022)

[34] Rational synthesis of polymeric nitrogen N8- with UV irradiation and its ORR mechanism study with in situ SHINERS, Z. Yao, Z. Wu, M. Hu, S. Alzaim, J. Young, J. Dong, J. Chang, H. Zhuang, E. M. Benchafia, Y. Yang, J.-. Li, Z. Iqbal, X. Wang, ACS Catalysis 11 13034 (2021)

[33] Computational Investigation of Enhanced Properties in Functionalized Carbon Nanotube Doped Polyvinyl Alcohol Gel Electrolyte Systems, E. S. Karaman, S. Mitra, J. Young, Physical Chemistry Chemical Physics 23 21286 (2021)

[32] Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La2Ti2O7): A Density Functional Theory study, Q. Ma, W. Zhang, J. Young, Surface Science 715 121949 (2022)

[31] Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using and Artificial Solid-Electrolyte Interphase, J. Young and M. Smeu, Advanced Theory and Simulation 4 2100018 (2021)

[30] A Practical Way to Enhance the Synthesis of N8– from an N3– Precursor, Studied by Both Computational and Experimental Methods, S. Alzaim, Z. Wu, E. M. Benchafia, J. Young, X. Wang, Physical Chemistry Chemical Physics 23 15713 (2021)

[29] Photocatalytic Reductive Defluorination of Perfluorooctanoic Acid (PFOA) using Pt/La2Ti2O7 Nanoplates: Experimental and DFT Assessment, C. Chen, Q. Ma, F. Liu, J. Gao, X. Li, S. Sun, H. Yao, C. Liu, J. Young, W. Zhang

Journal of Hazardous Materials 419 126452 (2021)

[28] N8 Stabilized Single-Atom Pd for Highly Selective Hydrogenation of Acetylene, M. Hu, Z. Wu, Z. Yao, J. Young, L. Luo, Y. Du, C. Wang, Z. Iqbal, X. Wang, Journal of Catalysis 395 46 (2021)

[27] Ab Initio Investigation of the Temperature-Dependent Elastic Properties of Bi, Te, and Cu, M. A. Woodcox, J. Young, M. Smeu, Journal of Physics: Condensed Matter 32 485902 (2020)

[26] Valley Phenomena in the Candidate Phase Change Material WSe2(1-x)Te2x, S. M. Oliver, J. Young, S. Krylyuk, T. L. Reinecke, A. V. Davydov, P. M. Vora, Communications Physics 3 1 (2020)

[25] Ab Initio Investigation of the Elastic Properties of Bismuth-Based Alloys, M. Woodcox, J. Young, M. Smeu, Physical Review B 100 104105 (2019)

[24] Comparative Study of Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces, J. Young, T. Juran, P. Kulick, M. Smeu, ACS Applied Energy Materials 2 1676 (2019)

[23] Ethylene Carbonate-Based Electrolyte Decomposition and Solid-Electrolyte Interphase Formation on Ca Metal Anodes, J. Young, M. Smeu, Journal of Physical Chemistry Letters 9 3295 (2018)

[22] Inducing and Tuning Ferroelectricity via Octahedral Rotations, Cation Ordering, and Epitaxial Strain in Double Perovskite Iodide Superlattices,J. Young, J. M. Rondinelli, Physical Review Materials 2 065406 (2018)

[21] Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries, T. R. Juran, J. Young, M. Smeu, Journal of Physical Chemistry C 122 8788 (2018)

[20] Ba4B8TeO19: A UV Nonlinear Optical Material, L. Liu, J. Young, M. Smeu, P. S. Halasyamani, Inorganic Chemistry 57 4771 (2018)

[19] Controlling the H to T’ Phase Transition in MoTe2 Through Chalcogen Doping, J. Young, T. L. Reinecke, Physical Chemistry Chemical Physics 19 31874 (2017)

[18] The Next Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F: Synthesis, Characterization, and Crystal Growth, H. Yu, J. Young, H. Wu, W. Zhang, J. M. Rondinelli, P. S. Halasyamani, Advanced Optical Materials 5 1700840 (2017)

[17] M4Mg4(P2O7)3 (M=K, Rb): Structural Engineering of Pyrophosphates for Deep-UV NLO Applications, H. Yu, H. Wu, W. Zhang, J. Young, J. M. Rondinelli, P. S. Halasyamani, Chemistry of Materials 29 1845 (2017)

[16] Emergent Polar Phase in an Ultrashort-Period Brownmillerite Superlattice,J. Young, E. J. Moon, D. Mukherjee, V. Gopalan, N. Alem, S. J. May, J. M. Rondinelli, Journal of the American Chemical Society 139 2833 (2017)

[15] Learning from Data to Design Functional Materials without Inversion Symmetry, P. V. Balachandran, J. Young, T. Lookman, J. M. Rondinelli, Nature Communications 8 14282 (2017)

[14] Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing Polar Halide Perovskites for Photovoltaic Applications, G. Gou, J. Young, X. Liu, J. M. Rondinelli, Inorganic Chemistry 56 26 (2017)

[13] Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Non-Linear Optical Materials, T. T. Tran, J. Young, J. M. Rondinelli, P. S. Halasyamani, Journal of the American Chemical Society 139 1285 (2017)

[12] Chemistry and Physical Properties of 2D Homologous Hybrid Lead Iodide Perovskites, C. Stoumpos, D. H. Cao, D. J. Clark, J. Young, J. M. Rondinelli, J. I. Jang, M. G. Kanatzidis, Chemistry of Materials 28 2852 (2016)

[11] Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family, H. Yu, J. Young, H. Wu, W. Zhang, J. M. Rondinelli, P. S. Halasyamani, Journal of the American Chemical Society 138 4984 (2016)

[10] Octahedral Rotation Preferences in Perovskite Iodides and Bromides, J. Young, J. M. Rondinelli, Journal of Physical Chemistry Letters 7 918 (2016)

[9] Design of Noncentrosymmetric Perovskites from Centric and Acentric Basic Building Units, J. Young, P. Lalkiya, J. M. Rondinelli, Journal of Materials Chemistry C 4 4016 (2016)

[8] Bidenticity Enhanced Second Harmonic Generation from Pb-Chelation in Pb3Mg3TeP2O14, H. Yu, W. Zhang, J. Young, J. M. Rondinelli, P. S. Halasyamani, Journal of the American Chemical Society 138 88 (2016)

[7] Crystal Structure and Electronic Properties of Bulk and Thin Film Brownmillerite Oxides, J. Young, J. M. Rondinelli, Physical Review B 92 174111 (2015)

[6] Design and Synthesis of the Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Ba3(ZnB5O10)PO4, H. Yu, W. Zhang, J. Young, J. M. Rondinelli, P. S. Halasyamani, Advanced Materials 27 7380 (2015)

[5] Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-chelated BO3 Groups,X. Dong, Q. Jing, Y. Shi, Z. Yang, S. Pan, K. Poeppelmeier, J. Young, J. M. Rondinelli, Journal of the American Chemical Society 137 9417 (2015)

[4] Anharmonic Lattice Interactions in Improper Ferroelectrics for Multiferroic Design,J. Young, A. Stroppa, S. Picozzi, J. M. Rondinelli, Journal of Physics: Condensed Matter 27 283202 (2015)

[3] Effect of A-site Substitution on the Ferroelectric Polarization in AA’MnWO6 Double Perovskites, J. Young, A. Stroppa, S. Picozzi, J. M. Rondinelli, Dalton Transactions 44 10644 (2015)

[2] Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral (A,A’)B2O6 Perovskite Oxides,J. Young, J. M. Rondinelli, Physical Review B 89 174110 (2014)

[1] Atomic Scale Design of Polar Perovskite Oxides without Second Order Jahn-Teller Activity, J. Young, J. M. Rondinelli, Chemistry of Materials 25 4545 (2013)