Recent Publications

Our group publishes work in a wide variety of journals related to computation, engineering, and science. Here is a list of recent publications from our group, with our group’s personnel highlighted.

Recent Publications (2016-Present)

N. N. Intan, B. A. Sorenson, Y.K. Choi,  J.J. Choi, J. L. Fulton, N. Govind, S.D. Kelly, G. K. Schenter, P. Clancy and C. J. Mundy, Smaller is better: The case for lower-order iodoplumbate species dominating MAPbI3/DMF solutions, Chem. of Materials, in press (2024).

 J. D. Hollenbach, C. M. Pate, H. Jia, J. L. Hart, P. Clancy, M. L Taheri, Embedding theory in ML toward real-time tracking of structural dynamics through hyperspectral datasets, Sci. Reports, in press (2024)

X. Aaron Chen, Nam Le and P. Clancy, Diffusion-limited crystal growth of gallium nitride using active machine learning, Crystal Growth & Design,  24(7):2855-2863 (2024) 10.1021/acs.cgd.3c01504;  back cover

M. Sharma Priyadarshini, O.V. Romiluyi, Yiran Wang, K. Miskin, C. Ganley, P. Clancy. PAL 2.0: a physics-driven bayesian optimization framework for material discovery, Materials Horizons, advance article (2024). DOI: 10.1039/D3MH01474F

T. Mukhopadhyaya, J. Wagner, T. D. Lee, C. Ganley, S.Tanwar, P. Raj, L. Li, Y. Song, S. J. Melvin, Y. Ji, P. Clancy, I. Barman, S. Thon, R. S. Klausen and H. E. Katz, Single-solution doped donor-acceptor copolymers based on Diketopyrrolopyrrole and 3, 3’-bis (2-(2-(2-methoxyethoxy) ethoxy) ethoxy)-2, 2’-bithiophene exhibiting outstanding thermoelectric power factors with novel p-dopants, Adv. Funct. Matls., (2023)

X. Aaron Chen, T. Vo and P. Clancy, A multiscale approach to uncover the self-assembly of ligand-covered palladium nanocubes, Soft Matter (2023) DOI: 10.1039/D3SM01140B

X. Chen, W. Shao, Nam Le and P. Clancy, A transferable force field for gallium nitride crystal growth from the melt using on-the-fly active learning, J. Chem. Theory & Comp.,  (2023) 10.1021/acs.jctc.3c00587.

J. Han, Y. Jiang, E. Tiernan, C. Ganley, Y. Song, T. Lee, A. Chiu, P. McGuiggan, N. Adams, P. Clancy, T. P. Russell, P. E. Hopkins, S. M. Thon, J. D. Tovar, H. E. Katz, Blended Conjugated Host and Unconjugated Dopant Polymers Towards N-type All-Polymer Conductors and High-ZT Thermoelectrics, Angew. Chemie, 62(23):e202219313 (2023) 10.1002/anie.202219313

J. J. Gray, P. Clancy, R. Hernandez, B.S. Akpa, J. N. Renner, A. S. Robinson, V. I. Young, Effective Practises in Equity and Inclusion for ChE Academic Departments, AIChE J., Critical Issues:  in press (2023)

Haili Jia, Canhui Wang, Chao Wang and Paulette Clancy, Machine Learning-Enabled Spectral Imaging of Atomically Resolved Active Sites in Catalytic Nanomaterials, ACS Nano, Jan. 10 issue (2023) doi: 10.1021/acsnano.2c08884

T. Mukhopadhyaya, T. D. Lee, C. Ganley, S. Tanwar, P. Raj, L. Li, Y. Song, P. Clancy, I. Barman, S. Thon, H. E. Katz, Stable High-Conductivity Ethylenedioxythiophene Polymers via Borane-Adduct Doping, Adv. Funct. Mater. (2022).

J. T. Dull,* X. Chen,* H. M. Johnson, M. C. Otani, F. Schreiber, P. Clancy and B. P. Rand, Roughness evolution in organic crystalline growth and the role of molecular aspect ratio, Materials Horizons (2022). [*co-first authors]

Y. Eatmon*, O.V. Romiluyi*, C. Ganley, R. Ni, I. Pelczer, P. Clancy, B. Rand, J. Schwartz, Untying the Cesium “Not:” Cesium-Iodoplumbate Complexation in Solution Has Implications for Perovskite Crystallization, J. Phys. Chem. Lett. (2022). [*co-first-authors

R. Heden, N. Sengar, and P. Clancy, Preferred Interfacial Structure in the Pd@HKUST1 System and the Role of the MOF to Affect Charge Transfer to Pd Nanoparticles, J. Phys. Chem. C (2022).

A.W. Ruttinger,* D. Sharma,* and P. Clancy,  Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence, J. Chem. Theory and Comp. (2022). [*co-first authors

T. Mukhopadhyaya, T. Lee, C. Ganley, P. Clancy, H. E. Katz, Evidence of pre-formed Wheland complexes acting as dopants for p-type organic thermoelectrics of conjugated polymers, ACS Applied Polymer Materials (2022).

A.W. Ruttinger and P. Clancy, Molecular Modelling of Interfacial Layer-by-Layer Assembly towards Functionalized Encapsulated Phase Change Materials, ACS Nanoscale (2021).

J. Han, A. Chiu, C. Ganley, P. McGuiggan, S. M. Thon, P. Clancy, H. E. Katz, 3,4,5-Trimethoxy Substitution on an N-DMBI Dopant with New N-Type Polymers: Polymer-Dopant Matching for Improved Conductivity-Seebeck Coefficient Relationship, Angew. Chem. (2021).

H. Jia, C. Wang, C. Wang, P. Clancy, Ab Initio Modeling of Near-Edge EELS Spectra for Chemisorbed Molecules, Nanotechnology (2021).

O. V. Romiluyi, Y. Eatmon, R. Ni, B. Rand and P. Clancy, The Efficacy of Lewis Affinity Scale Metrics to Represent Solvent Interactions with Reagent Salts in All-Inorganic Metal Halide Perovskite Solutions, J. Mater. Chem. A (2021).

J. Han, C. Ganley, Q. Hu, X. Zhao, P. Clancy, T. P. Russell, and H. E. Katz, Using Preformed Meisenheimer Complexes as Dopants for n‐Type Organic Thermoelectrics with High Seebeck Coefficients and Power Factors, Adv. Funct. Mater (2021).

B. A. Sorenson, L. U. Yoon, E. Holmgren, J. J. Choi, and P. Clancy, A New Metric to Control Nucleation and Grain Size Distribution in Hybrid Organic–inorganic Perovskites by Tuning the Dielectric Constant of the Antisolvent, J. Mater. Chem. A, 9(6), 3668-3676 (2021).

Y. M. Acevedo, N. Sengar, M. Min, and P. Clancy, A Transferable Molecular Model of Woven Covalent Organic Framework Materials, ACS Appl. Mater. Interfaces, 12, (43) 48957–48968 (2020).

I. Y. Chen, J. C. daSilva, D. M. Balazs, M. A. Smeaton, L. F. Kourkoutis, T. Hanrath, and P. Clancy, The Role of Dimer Formation in the Nucleation of Superlattice Transformations and Its Impact on Disorder, ACS Nano, 14 (9), 11431–11441 (2020).

J. S. Brown, A. W. Ruttinger, A. J. Vaidya, C. A. Alabi and P. Clancy, Decomplexation as a Rate-limitation in the Thiol-Michael Addition of N-acrylamides, Org. Biomol. Chem., 18, 6364-6377 (2020). [† Co-First Authors, Editor’s Collection]

J. C. Hamill Jr., O. V. Romiluyi, S. A. Thomas, J. Cetola, J. Schwartz, M. F. Toney, P. Clancy, and Y.-L. Loo, Sulfur-Donor Solvents Strongly Coordinate Pb2+ in Hybrid Organic–Inorganic Perovskite Precursor Solutions, J. Phys. Chem. C, 124 (27), 14496-14502 (2020). [Special Issue for Emily Carter]

H. Jia, J. Wang and P. Clancy, Fingerprinting the Vibrational Signatures of Dopants and Defects in a Random Alloy: An Ab Initio Case Study of Si, Se, and Vacancies in In0.5Ga0.5As, J. Appl. Phys., 127, 205704 (2020). [Editor’s Choice for SciLight]

P. Clancy, Balancing Multiple Goals and Making it Work for Materials Research ACS Cent. Sci., 6 (4), 464-466 (2020).

H. C. Herbol, P. Clancy, and M. Poloczek, Cost-effective Materials Discovery: Bayesian Optimization across Information Sources, Mater. Horiz., 7, 2113-2123 (2020).

M. Réveil and P. Clancy, Resolving the mystery of the Concentration-dependence of Amphoteric Dopants Diffusion in III-V Semiconductors, Acta. Mater., 186, 555-563 (2020).

A. G. Ortoll-Bloch, H. C. Herbol, B. Sorenson, M. Poloczek, L. A. Estroff and P. Clancy, Bypassing Solid-state Intermediates by Solvent Engineering the Crystallization Pathway in Hybrid Organic-Inorganic Perovskites, Cryst. Growth Des., 20 (2), 1162-1171 (2020).

G. E. Purdam, X. Chen, N. G. Telesz, S. M. Ryno, N. Sengar, T. Gessner, C. Risko, P. Clancy, R. T. Weitz and Y.-L. Loo, Solvent-molecule Interactions Govern Crystal-habit Selection in Naphthalene Tetracarboxylic Diimides, Chem. Mater., 31 (23), 9691-9698 (2019).

H. Chung, S. Chen, N. Sengar, D. W. Davies, G. Garbay, Y. H. Geerts, P. Clancy, Y. Diao, Single Atom Substitution Alters Polymorphic Transition Mechanism in Organic Electronic Crystals, Chem. Mater., 31 (21), 9115-9126 (2019).

B. A. Sorenson, S. Hong, H. C. Herbol and P. Clancy, How well do implicit solvation models represent intermolecular binding energies in organic-inorganic solutions?, Comput. Mater. Sci., 170, 109138 (2019).

A. W. Ruttinger, A. Pálsdóttir, J. W. Tester and P. Clancy, A Quantitative Metric for the Design of Supercritical CO2 Extractions of Lithium from Geothermal Brine, ChemSusChem, 12 (15), 3532-3540 (2019).

H. C. Herbol, W. Hu, P. Frazer, P. Clancy and M. Poloczek, Efficient Search of a Compositional Space for Hybrid Organic-Inorganic Perovskite Candidates via Bayesian Optimization, NPJ Comput. Mater., 4 (1), 51 (2018).

H. Xu, K. Sakai, K. Kasahara, V. Ksoma, K. Yang, H. C. Herbol, J. Odent, P. Clancy, E. P. Giannelis and C. K. Ober, Metal-Organic Framework-Inspired Metal-Containing Clusters for High-Resolution Patterning, Chem. Mater., 30 (12), 4124-4133 (2018).

J. M. Stevenson, A. W. Ruttinger and P. Clancy, Uncovering the Mechanism Initiating the Nucleation of Lead Sulfide Quantum Dots through a Hines Synthesis, J. Mater. Chem. A, 6, 9402-9410 (2018). [† Co-first authors, ‡ Inside Front Cover Image]

M. Reveil and P. Clancy, Classification of spatially resolved molecular fingerprints for machine learning applications and 10 development of a codebase for their implementation, Mol. Syst. Des. Eng., 00, 1–11 (2018). [Invited Paper]

J. S. Brown, Y. M. Acevedo, G. D. He, J. H. Freed, P. Clancy and C. A. Alabi, Synthesis and Solution-Phase Characterization of Sulfonated Oligothioetheramides, Macromolecules, 50 (21), 8731–8738 (2017).

M. ReveilJ. Wang, M. O. Thompson and P. Clancy, Preferred Diffusional Pathways of Intrinsic Defects and Silicon Dopants in an Ordered Phase of In0.5Ga0.5As: A First-principles Study, Acta Mater., 140, 39-45 (2017).

M. ReveilH. HuangH. ChenJ. Liu, M. O. Thompson and P. Clancy, Ab Initio Studies of the Diffusion of Intrinsic Defects and Silicon Dopants in Bulk InAs, Langmuir, 33 (42), 11484-11489 (2017).

M. ReveilV. C. SorgE. R. ChengT. EzzyatP. Clancy and M. O. Thompson, Finite Element and Analytical Solutions for Van der Pauw and Four-point Probe Correction Factors when Multiple Non-ideal Measurement Conditions Coexist, Rev. Sci. Instrum., 88, 094704 (2017).

M. Reveil, A. Tandia, J. Luo, K. D. Vargheese, S. Goyal, J. C. Mauro and P. Clancy, Modeling the Thermal Poling of Glasses using Molecular Dynamics. Part 2: Effects on Elastic Properties, J. Non-Cryst. Solids, 468, 17-26 (2017).

H. C. HerbolJ. M. Stevenson and P. Clancy, Computational Implementation of Nudged Elastic Band, Rigid Rotation, and Corresponding Force Optimization, J. Chem. Theory Comput., 13 (7), 3250–3259 (2017).

A. Tandia, M. Reveil, K. D. Vargheese, J. Luo, J. C. Mauro and P. Clancy, Modeling the Thermal Poling of Glasses using Molecular Dynamics. Part 1: Effects on Glass Structure, J. Non-Cryst. Solids, 461, 98-103 (2017).

B. LukoseS. V. Bobbili and P. Clancy, Factors Affecting Tacticity and Aggregation of P3HT Polymers in P3HT:PCBM Blends, Mol. Simul., 43 (10-11), 743-755 (2017).

B. T. KooR. F. Heden, and P. Clancy, Nucleation and Growth of 2D Covalent Organic Frameworks: Polymerization and Crystallization of COF Monomers, Phys. Chem. Chem. Phys., 19, 9745-9754 (2017). [† Inside Front Cover Image]

J. M. StevensonB. A. SorensonV. H. SubramaniamJ. Raiford, P. P. Khlyabich, Y. Loo and P. Clancy, Mayer Bond Order as a Metric of Complexation Effectiveness in Lead Halide Perovskite Solutions, Chem. Mater., 29 (6), 2435-2444 (2017).

B. J. Foley, J. Girard, B. A. Sorenson, A. Z. Chen, J. S. Niezgoda, M. R. Alpert, A. F. Harper, D. Smilgies, P. Clancy, W. A. Saidi and J. J. Choi, Controlling Nucleation, Growth, and Orientation of Metal Halide Perovskite Thin Films with Rationally Selected Additives, J. Mater. Chem. A, 5, 113-123 (2017).

J. WangB. Lukose, M. O. Thompson and P. Clancy, Ab initio Modeling of Vacancies, Antisites, and Si Dopants in Ordered InGaAs, J. Appl. Phys., 121, 045106 (2017).

J. Gao, N. Sengar, Y. Wu, S. Jockusch, C. Nuckolls, P. Clancy and Y. Loo, Contorted Octabenzocircumbiphenyl Sorts Semiconducting Single-Walled Carbon Nanotubes with Structural Specificity, Chem. Mater., 29 (2), 595–604 (2017).

J. D. Saathoff and P. Clancy, Effect of Edge-functionalization on the Ease of Graphene Nanoribbon Aggregation in Solvent, Carbon, 115, 154-161 (2017).

J. Gao, F. Uribe-Romo, J.D. Saathoff, H. Arslan, C. R. Crick, S. J. Hein, B. Itin, P. Clancy, W.R. Dichtel and Y.-L. Loo, Ambipolar Transport in Solution-Synthesized Graphene Nanoribbons, ACS Nano, 10, 4847-4856 (2016).

Y. M. Acevedo, D. L. Koch and P. Clancy, Multiscale Simulation and Theoretical Description of Multilayer Heteroepitactic Growth of C60 on Pentacene, Langmuir, 32 (12), 3045-3056 (2016).

B. Lukose and P. Clancy, A Feasibility Study of Unconventional Planar Ligand Spacers in Chalcogenide Nanocrystals, Phys. Chem. Chem. Phys., 13781-13793 (2016). [† Inside Back Cover Image]

J. AndrejevicJ. M. Stevenson and P. Clancy, Simple Molecular Reactive Force Field for Metal-Organic Synthesis, J. Chem. Theor. Comp., 12 (2), 825-838 (2016).

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