All Publications (2000-present)
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 (2018). [† co-first authors]
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. Reveil, J. 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. Reveil, H. Huang, H. Chen, J. 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. Reveil, V. C. Sorg, E. R. Cheng, T. Ezzyat, P. 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. Herbol, J. 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. Lukose, S. 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. Koo, R. 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. Stevenson, B. A. Sorenson, V. H. Subramaniam, J. 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. Wang, B. 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). († back cover image)
J. Andrejevic, J.M. Stevenson and P. Clancy, Simple Molecular Reactive Force Field for Metal-Organic Synthesis, J. Chem. Theor. Comp., 12(2), 825-838 (2016).
A. Raymunt, R. T. Bell, M. O. Thompson, and P. Clancy, Effect of Laser Annealing on the Structure of Amorphous Porous SiCOH Materials, J. Phys. Chem. C, 119, 12616-12624 (2015).
J.M. Stevenson, W. Foud, D. Shalloway, D. Usher, J. Lunine, W. Chapman and P. Clancy, Solvation of Nitrogen Compounds in Titan’s Seas, Precipitates, and Atmosphere, Icarus, 256, 1-12 (2015).
V. C. Sorg, S.N. Zhang, M. Hill, P. Clancy, M. O. Thompson, Dopant Activation and Deactivation in InGaAs during Sub-Millisecond Thermal Annealing, (invited paper) Silicon Compatible Materials, Processes, and Technologies for Advanced Integrated Circuits and Emerging Applications 5 issue of “ECS Transactions” (ECST), ECS Chicago meeting, 66, 117-124 (2015).
A. M. Hiszpanski, J. D. Saathoff, L. Shaw, H. Wang, L. Kraya, F. Lüttich, M. Brady, M. L. Chabinyc, A. Kahn, P. Clancy, and Y-L. (Lynn) Loo, Halogenation of a Non-Planar Molecular Semiconductor to Tune Energy Levels and Band Gaps for Electron Transport, Chem. of Materials, 27, 1892-1900 (2015).
C.-W. Lee, B. Lukose, M. O. Thompson and P. Clancy, Energetics of neutral Si dopants in InGaAs: An ab initio and semi-empirical Tersoff model study, Phys. Rev. B, 91, 094108 (2015).
J.M. Stevenson, J. Lunine and P. Clancy, Membrane alternatives in worlds without oxygen: Creation of an azotosome, Nature Advances, 1 (1) e1400067 (2015). DOI: 10.1126/sciadv.1400067
J. D. Saathoff and P. Clancy, Simulation of graphene nanoribbon aggregation in solution and its mediation by edge decoration, J. Phys. Chem. B, 119 (13), 4766-4776 (2015). – cover article
B.T. Koo, P. G. Berard and P. Clancy, A Kinetic Monte Carlo Study of Fullerene Adsorption in Pc-PBBA Covalent Organic Framework and Implications for Electron Transport, J. Chem. Theor. Comp., 11 (3), 1172-1180 (2015).
Y. Diao, K. M. Lenn, W. Lee, M. A. Blood-Forsythe, J. Xu, Y Mao, J. A. Reinspach, S. Park, A. Aspuru-Guzik, G. Xue, P. Clancy, Z. Bao, S. C.B. Mannsfeld, Understanding polymorphism in organic semiconductor thin films through nanoconfinement, JACS, 136, 17046-17057 (2014).
Bo-Chao Lin, B. T. Koo, P. Clancy and Chao-Ping Hsu, Theoretical investigation of charge transfer processes at a planar Pentacene-C60 interface, J. Phys. Chem.-C, 118, 23605-23613 (2014).
B. E. Treml, B. Lukose, P. Clancy, D.-M. Smilgies and T. Hanrath, Connecting the Particles in the Box- Creating hexamer nanocrystal clusters within an AB6 binary nanocrystal superlattice, Scientific Reports, 4:6731 (2014).
A. Cooper Raymunt and P. Clancy, Structural characterization of amorphous materials applied to low-k organosilicate materials, Thin Solid Films, 562, 411-422 (2014).
G. Giri, R. Li, D.-M. Smilges, E.Q. Li, K. M. Lenn, M. Chiu, D.W. Lin, R. Allen, Y. Diao, J. Reinspach, S.C.B. Mannsfeld, S.T. Thoroddsen, P. Clancy, Z. Bao, A. Amassian, One-dimensional self-confinement promotes polymorph selection in large-area organic semiconductor thin films, Nature Communications, 5, Article number: 3573 (2014). doi:10.1038/ncomms4573
A. P. Kaushik, B. Lukose and P. Clancy, The role of shape on electronic structure and charge transport in faceted PbX Nanocrystals using Density Functional Theory, ACS Nano, 8(3), 2302-17 (2014). doi: 10.1021/nn405755n
D.W. Lee, V. Thapar, P. Clancy and S. Daniel, Insight into the rate-limiting steps of influenza membrane binding and fusion using stochastic assays and simulations, Biophysical Journal, 106, 843-854 (2014).
B.T. Koo and P. Clancy, Towards optimal packing and diffusion of fullerene molecules in the Pc-PBBA Covalent Organic Framework, Mol. Sim., special issue, 40, 58-70 (2014).
H. B. Akkerman, S. C. B. Mannsfeld, A. P. Kaushik, J. D. Saathoff, E. Verploegen, L. Burnier, A. P. Zoombelt, S. Hong, S. Atahan-Evrenk, X. Liu, A. Aspuru-Guzik, M. F. Toney, P. Clancy and Z. Bao, Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenyl-bithiophenes on First Monolayer Thin Film Packing Structure, J. Am. Chem. Soc., 135, 11006-11009 (2013).
S.-A. Savu, S. Abb, S. Schundelmeier, J. D. Saathoff, J. M. Stevenson, C. Tönshoff, H.F. Bettinger, P. Clancy, M. B. Casu, T. Chassé, Pentacene-based nanorods on Au(111) single crystals: Charge transfer, diffusion and step-edge barriers, Nano Research, 6, 449-459 (2013).
A. P. Kaushik and P. Clancy, Solvent-Driven Symmetry of self-assembled nanocrystal superlattices – A computational study,† J. Comput. Chem., 34, 523-532 (2013). († cover article)
B.T. Koo, W. R. Dichtel and P. Clancy, A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks,† J. Matls. Chem., 22, 17460-17469 (2012). († cover article)
H. Arslan, J.D. Saathoff, D. Bunck, P. Clancy, W. R. Dichtel, Highly efficient benzannulation of poly(phenylene ethynylene)s, Angew. Chem. Int. Ed., 51, 12051-12054 (2012).
A. M. Cooper and P. Clancy, Parameter-free correlation for a composition-based prediction of the dielectric constant of amorphous organosilicate materials, Quirke Festschrift, Mol. Sim., 38, 1221-1233 (2012).
K. A. Iyengar, B. Jung, P. Clancy and M. O. Thompson, Experimental determination of thermal proﬁles during LSA with quantitative comparison to 3D simulations, Appl. Phys. Lett., 100, 211915-18 (2012).
A. P. Kaushik and P. Clancy, Explicit all-atom modeling of realistically sized ligand-capped nanocrystals, J. Chem. Phys. C, 136, 114702 (2012).
R.A. Cantrell and P. Clancy, A Kinetic Monte Carlo algorithm for heteroepitactic growth: Multilayer C60 growth on pentacene, Journal of Chemical Theory and Computation, 8, 1048-57 (2012).
P. Clancy, Chemical engineering in the electronics industry: Progress towards the rational design of organic semiconductor heterojunctions, Current Opinion in Chemical Engineering, 1, 117-122 (2012).
E.L. Spitler, B.T. Koo, J.L. Novotney, J.W. Colson, A.R. Woll, F.J. Uribe, G. Gutierrez, P. Clancy and W.R. Dichtel, A 2D Covalent Organic Framework with 4.7-nm Pores and Interlayer Stacking, J. Am. Chem. Soc., 133, 19416 (2011).
P. Clancy, Nanoparticles: Self-assembly sets its own limits, Nature Nanotech., News and Views, 6, 540-541 (2011).
R.A. Cantrell, C. James, and P. Clancy, Computationally derived rules for the persistence of C60 nanowires on recumbent pentacene bilayer, Langmuir, 27, 9944-9954 (2011)
T. V. Desai, S. Hong, A. R. Woll, K. J. Hughes, P. Ananth, P. Clancy and J. R. Engstrom, Hyperthermal organic thin film growth on surfaces terminated with self-assembled monolayers: I. The dynamics of trapping, J. Chem. Phys., 134, 224702 (2011).
A. P. Kaushik and P. Clancy, Trapping Dynamics of Diindenoperylene on Self-Assembled Monolayers using Molecular Simulation, Surface Science, 605, 1185-1196 (2011).
K. Bian, J. J. Choi, P. Ananth, P. Clancy, D. M. Smilgies and T. Hanrath, Shape anisotropy-driven Bain deformations in nanocrystal superlattices, ACS Nano, 5, 2815-2823 (2011).
P. Clancy, Molecular Simulation Studies of Thin Film Growth of Small Molecule Organic Semiconductor Materials, Chemistry of Materials (invited review; special issue “functional-pi” materials), 23, 522–543 (2011).
R. A. Cantrell and P. Clancy, Organic Heterojunctions for Photovoltaic Applications: C60 Growth on Pentacene, Mat. Res. Soc. Symp. Proc., 1263, pp (2010).
R.A. Cantrell and P. Clancy, A Molecular Dynamics study of the effect of pentacene polymorphs on C60 surface adsorption and diffusional properties and the tendency to form nanowires, Molecular Simulation special issue, 36:7, 590-603 (2010).
J. E. Goose, E. L. First and P. Clancy, Nature of step-edge barriers for small organic molecules, Phys. Rev. B, 81, 205310 (2010).
K. Iyengar, L. Harris and P. Clancy, Accurate Implementation of Leaping in Space: The spatial partitioned leaping algorithm,† J. Chem. Phys., 132, 094101 (2010). († Cover article; top 10 most downloaded 3/10)
M. K. Haran and P. Clancy, a framework for understanding dopant diffusion in strained systems, Appl. Phys. Lett., 95, 172104 (2009).
L. Harris, A. M. Piccirilli, E. R. Majusiak and P. Clancy, Quantifying stochastic effects in biochemical reaction networks using partitioned leaping, Phys. Rev. E, Stat. Nonlin. Soft Matter Physics, 79, 051906 (2009).
J. E. Goose, A. Killampalli, J. R. Engstrom and P. Clancy, Dynamics of adsorption in hyperthermal organic thin film growth: evidence for molecular insertion events, J. Phys. Chem., 130, 124701 (2009).
R. A. Cantrell and P. Clancy, A computational study of surface diffusion of C60 on pentacene, Surface Science, 602, 3499 (2008).
J. E. Goose, P. Clancy and M. O. Thompson, Direct melt processing of pentacene above 1000°C by pulsed laser deposition, Appl. Phys. Lett., 93, 183306 (2008).
J. E. Goose and P. Clancy, Exploring the energetic deposition of pentacene on pentacene through Molecular Dynamics simulations, J. Phys. Chem C (Gubbins special issue), 111 (43), 15653 -15659 (2007).
M. K. Haran and P. Clancy, Density Functional Theory studies of reaction mechanisms for titanium alkylamide incorporation onto functionalized aromatic self-assembled monolayers, J. Materials Chemistry, 17, 3927-37 (2007).
M. K. Haran, J. E. Goose, N. Clote and P. Clancy, Multiscale modeling of self-assembled monolayers of thiophenes on metallic substrates, Langmuir, 23, 4897-4909 (2007). DOI: 10.1021
L. Harris and P. Clancy, A partitioned leaping approach for multiscale modeling of chemical reaction dynamics, J. Chem. Phys., 125, 144107 (2006).
D. Choudhary, P. Clancy, R. Shetty, and F. Escobedo, A computational study of the sub-monolayer growth of pentacene, Advanced Functional Materials, 16, 1768 (2006).
B. F. Nicholson, P. Clancy and S. Rick, The interface response function and melting point of hexagonal ice using a fluctuating charge model (TIP4P-FQ), J. Cryst. Growth, 293, 78 (2006).
E. J. Albenze and P. Clancy, Molecular Dynamics Study of Explosive Crystallization of SiGe and Boron Doped SiGe alloys, Ind. & Eng. Chem. Res., Eduardo Glandt Special Issue, 45, 5628 (2006).
M. K. Haran, J. A. Catherwood and P. Clancy, Diffusion of Group V Dopants in Silicon-Germanium Alloys, Appl. Phys. Lett., 88, 173502 (2006).
M. K. Haran, J. R. Engstrom and P. Clancy, Quantum chemical study of surface reactions in titanium nitride for atomic layer deposition on organic substrates, JACS, 128, 3, 836 (2006).
C-L Kuo and P. Clancy, Development of Atomistic MEAM potentials for Silicon-Oxygen-Gold ternary system, Modeling and Simulation in Materials Science and Engineering, 13, 1309 (2005).
C-L Kuo and P. Clancy, Melting and freezing characteristics and structural properties of supported and unsupported Au nanoclusters, J. Phys. Chem. B, 109, 13743 (2005).
D. Choudhary and P. Clancy, Characterizing the nature of virtual amorphous silicon, J. Chem. Phys., 122, 174509 (2005).
D. Choudhary, P. Clancy and D. R. Bowler, Equilibrium conformations of pentacene molecules on Si (100): An ab initio study, Surface Science, 578, 20 (2005).
D. Choudhary and P. Clancy, The structural evolution of a quenched silicon melt using accelerated Molecular Dynamics schemes, J. Chem. Phys., 122, 154509 (2005).
E. J. Albenze and P. Clancy, Prediction of the interface response functions for amorphous and crystalline Si and implications for explosive crystallization, Mol. Sim., 13, 11 (2005).
L. Wang, P. Clancy and C. S. Murthy, First-principles study of the origin of retarded diffusion of boron in silicon in the presence of germanium, Phys. Rev. B, 70, 165206 (2004).
R. Ruiz, D. Choudhary, B. Nickel, T. Toccoli, K-C Chang, A. C. Mayer, P. Clancy, J. M. Blakely, R. L. Headrick, S. Iannotta, and G. Malliaras, Pentacene thin film growth (review paper), Chemistry of Materials, 16, 4497 (2004).
L. Wang, C. S. Murthy and P. Clancy, Molecular Dynamics Simulations of Boron Diffusion in SiGe, J. Appl. Phys., 96, 1939 (2004).
E. J. Albenze, A. P. Chojnacka, M. O. Thompson and P. Clancy, Atomistic computer simulation of explosive crystallization in pure silicon and germanium, Phys. Rev. B, 70, 094110 (2004).
C-L Kuo and P. Clancy, MEAM Molecular Dynamics Study of a Gold Thin Film on a Silicon Substrate, Surface Science, 551, 39-58 (2004).
E. J. Albenze and P. Clancy, Prediction of the Interface Response Functions for Amorphous and Crystalline Si and Ge and the implications regarding explosive crystallization, MRS Symp. Proc., Spring meeting 2003, 762, (2003).
W. Luo, C-L Kuo and P. Clancy, A tight-binding Molecular Dynamics study of the dissociation of boron clusters in c-Si, Molecular Simulation, 29, 577-88 (2003).
B. W. Arbuckle and P. Clancy, Effects of the Ewald sum on the free energy of the extended simple point charge model of water, Journal of Chemical Physics, 116, 5090-98 (2002).
L. Wang, M.O. Thompson, P. Clancy and C. S. Murthy, Thermodynamic and kinetic studies of Laser Thermal Processing of heavily doped amorphous silicon using Molecular Dynamics, Journal of Applied Physics, 92, 2412 (2002).
L. Wang, C. S. Murthy and P. Clancy, Effect of boron concentration on defect formation after laser thermal processing using Molecular Dynamics, Defect and Diffusion Forum, 71, 210-212 (2002).
R. Shetty, F. A. Escobedo, D. Choudhary, and P. Clancy, A novel algorithm for the characterization of order in materials, Journal of Chemical Physics, 117, 4000 (2002).
W. Luo, S. Yang, P. Clancy and M. O. Thompson, Deactivation kinetics of supersaturated boron: silicon alloys, Journal of Applied Physics, 90, 2262-8 (2001).
L. Wang and P. Clancy, Kinetic Monte Carlo simulation of the growth of polycrystalline Cu films, Surface Science, 473, 25-38 (2001).
M.T. Zawadzki, W. Luo and P. Clancy, Tight-binding molecular dynamics study of vacancy-interstitial annihilation in silicon, Physical Review B (Condensed Matter and Materials Physics), 63, 205205/1-14 (2001).
P. D. Godwin, A.K. Roberts, D. Yu, K. Dean and P. Clancy, A comparison of orthogonal sp-based tight-binding models for silicon, Computational Materials Science, 21, 135-48 (2001).
W. Luo and P. Clancy, Identification of stable boron clusters in c-Si using tight-binding statics, Journal of Applied Physics, 89, 1596-604 (2001).
L. Wang, M. O. Thompson and P. Clancy, Non-equilibrium Molecular Dynamic Simulations of Laser Thermal Processing of Heavily B-doped Si, Proceedings of the Electrochemical Society: Rapid Thermal and Other Short-Time Processing Technologies II, Washington, DC, March 29, 345-352 (2001).
S.W. Levine and P. Clancy, A simple model for the growth of polycrystalline Si using Kinetic Monte Carlo simulation, Modeling and Simulation in Materials Science and Engineering, 8 (5), 751-762 (2000).