SP
Simon R. Phillpot
cond-mat.mtrl-sciMetal-Organic Frameworksphysics.comp-phactinidesActinidesbioengineeringBone NeoplasmsCancerCAR T traffickingChimeric antigen receptor (CAR) T cell
On Valency
published · living versionsW_6cqpz3uf·v1 · currentpublished
Machine-Learned Interatomic Potential for the Mo-S-Al-O System
with Emir Bilgili, Nicholas Taormina, Youping Chen
1 version
Preprints & journals
68 papers in the corpus · 1986–2026Mechanisms of Microstructural Evolution and Degradation in Aluminum under High-Damage Irradiation2607.22364v1 · Alhassan S. Issaka, Sadie Wicks, Vishal Yadav et al.2026 · 0 citationsarXiv
Energetics and kinetics of alkali ion exchange in analcime.41255307 · Liu, Jinyi, Ta, An T, Seaton Ullberg, R et al.2025 · 0 citationsPhysical chemistry chemical physics : PCCP. 2025;27(47):25512-25523
Machine-learning interatomic potential for AlN for epitaxial simulation2511.08330v1 · Nicholas Taormina, Emir Bilgili, Jason Gibson et al.2025 · 2 citationsarXiv
Effect of Misfit and Threading Dislocations on Surface Energies of PbTe-PbSe Interfaces2511.07182v3 · Emir Bilgili, Nicholas Taormina, Yang Li et al.2025 · 1 citationScripta Materialia 277 (2026) 117251
Stimuli-responsive photoswitch-actinide binding: a match made in MOFs.40656527 · Park, Kyoung Chul, Lim, Jaewoong, Thaggard, Grace C et al.2025 · 10 citationsChemical science. 2025;16(31):14115-14126
Solvent Medium-Induced Changes to Internal Pressure in the Layered Host VOPO4·2H2O and the Influence on Intercalation Reactions.40153694 · Liu, Jiahui, Liu, Yuan, Yoo, Timothy et al.2025 · 3 citationsJournal of the American Chemical Society. 2025;147(14):11841-11850
Diffusion of ferrocene through vanadyl phosphate by density functional theory.39163027 · Liu, Yuan, Ta, An T, Ullberg, R Seaton et al.2024 · 1 citationPhysical chemistry chemical physics : PCCP. 2024;26(34):22798-22810
Incorporating solvent effects in DFT: insights from cation exchange in faujasites.38722083 · Ta, An T, Daouli, Ayoub, Ullberg, R Seaton et al.2024 · 4 citationsPhysical chemistry chemical physics : PCCP. 2024;26(20):14561-14572
Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-Analogs as a Guide.38648612 · Lim, Jaewoong, Park, Kyoung Chul, Thaggard, Grace C et al.2024 · 24 citationsJournal of the American Chemical Society. 2024;146(17):12155-12166
Bioconjugated liquid-like solid enhances characterization of solid tumor - chimeric antigen receptor T cell interactions.37788737 · Nguyen, Duy T, Liu, Ruixuan, Ogando-Rivas, Elizabeth et al.2023 · 13 citationsActa biomaterialia. 2023;172:466-479
Bioconjugation of COL1 protein on liquid-like solid surfaces to study tumor invasion dynamics.36898958 · Nguyen, D T, Pedro, D I, Pepe, A et al.2023 · 8 citationsBiointerphases. 2023;18(2):021001
Three-Dimensional Bioconjugated Liquid-Like Solid (LLS) Enhance Characterization of Solid Tumor - Chimeric Antigen Receptor T cell interactions.36865164 · Nguyen, Duy T, Liu, Ruixuan, Ogando-Rivas, Elizabeth et al.2026 · 5 citationsbioRxiv : the preprint server for biology. 2023
f-block MOFs: A Pathway to Heterometallic Transuranics.36450099 · Park, Kyoung Chul, Kittikhunnatham, Preecha, Lim, Jaewoong et al.2023 · 29 citationsAngewandte Chemie (International ed. in English). 2023;62(5):e202216349
Capture Instead of Release: Defect-Modulated Radionuclide Leaching Kinetics in Metal-Organic Frameworks.36027644 · Park, Kyoung Chul, Martin, Corey R, Leith, Gabrielle A et al.2022 · 35 citationsJournal of the American Chemical Society. 2022;144(35):16139-16149
Heterometallic Actinide-Containing Photoresponsive Metal-Organic Frameworks: Dynamic and Static Tuning of Electronic Properties.33450129 · Martin, Corey R, Leith, Gabrielle A, Kittikhunnatham, Preecha et al.2021 · 78 citationsAngewandte Chemie (International ed. in English). 2021;60(15):8072-8080
The influence of alloying on the stacking fault energy of gold from density functional theory calculations2011.07305v1 · Anuj Goyal, Yanzhong Li, Aleksandr Chernatynskiy et al.2020 · 31 citationsarXiv
Heterometallic multinuclear nodes directing MOF electronic behavior.34123019 · Ejegbavwo, Otega A, Berseneva, Anna A, Martin, Corey R et al.2021 · 28 citationsChemical science. 2020;11(28):7379-7389
Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal-Organic Frameworks with "Structural Memory".31276404 · Ejegbavwo, Otega A, Martin, Corey R, Olorunfemi, Oyindamola A et al.2019 · 97 citationsJournal of the American Chemical Society. 2019;141(29):11628-11640
Galvanic Replacement-Driven Transformations of Atomically Intermixed Bimetallic Colloidal Nanocrystals: Effects of Compositional Stoichiometry and Structural Ordering.29566338 · Li, Guangfang Grace, Sun, Mengqi, Villarreal, Esteban et al.2018 · 26 citationsLangmuir : the ACS journal of surfaces and colloids. 2018;34(14):4340-4350
Graphene-Titanium Interfaces from Molecular Dynamics Simulations.28868882 · Fonseca, Alexandre F, Liang, Tao, Zhang, Difan et al.2018 · 54 citationsACS applied materials & interfaces. 2017;9(38):33288-33297
First-principles investigation of intrinsic defects and self-diffusion in ordered phases of V2C.28520557 · Demaske, B J, Chernatynskiy, A, Phillpot, S R2018 · 26 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2017;29(24):245403
Charge optimized many body (COMB) potentials for Pt and Au.28452343 · Antony, A C, Akhade, S A, Lu, Z et al.2018 · 16 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2017;29(22):225901
The conundrum of relaxation volumes in first-principles calculations of charge defects1704.04044v1 · Anuj Goyal, Kiran Mathew, Richard G. Hennig et al.2017 · 1 citationarXiv
Effect of Surface Chemistry on Water Interaction with Cu(111).27442055 · Antony, Andrew C, Liang, Tao, Akhade, Sneha A et al.2018 · 19 citationsLangmuir : the ACS journal of surfaces and colloids. 2016;32(32):8061-70
First-principles investigation of ferroelectricity in LaBGeO5.27023754 · Demaske, B J, Chernatynskiy, A, Phillpot, S R2016 · 4 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2016;28(16):165901
Corrigendum: Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases (2015J. Phys: Condens. Matter27 336302).42896109 · Kumar, Aakash, Chernatynskiy, Aleksandr, Liang, Tao et al.2026 · 3 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(47)
Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases.26234209 · Kumar, Aakash, Chernatynskiy, Aleksandr, Liang, Tao et al.2015 · 25 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(33):336302
Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures.26151746 · Choudhary, Kamal, Liang, Tao, Chernatynskiy, Aleksandr et al.2015 · 40 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(30):305004
Charge optimized many-body potential for aluminum.25407244 · Choudhary, Kamal, Liang, Tao, Chernatynskiy, Aleksandr et al.2015 · 22 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2015;27(1):015003
A charge optimized many-body (COMB) potential for titanium and titania.24943265 · Cheng, Yu-Ting, Shan, Tzu-Ray, Liang, Tao et al.2015 · 33 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2014;26(31):315007
A charge optimized many-body potential for titanium nitride (TiN).24903100 · Cheng, Y-T, Liang, T, Martinez, J A et al.2015 · 18 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2014;26(26):265004
Phonon Density of States and Anharmonicity of UO21401.1788v3 · Judy W.L. Pang, Aleksandr Chernatynskiy, Bennett C. Larson et al.2014 · 60 citationsPhys. Rev. B 89, 115132 (2014)
A charge-optimized many-body potential for the U-UO2-O2 system.24275484 · Li, Yangzhong, Liang, Tao, Sinnott, Susan B et al.2014 · 31 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2013;25(50):505401
Phonon lifetime investigation of anharmonicity and thermal conductivity of UO2 by neutron scattering and theory.25167310 · Pang, Judy W L, Buyers, William J L, Chernatynskiy, Aleksandr et al.2015 · 156 citationsPhysical review letters. 2013;110(15):157401
Variable charge reactive potential for hydrocarbons to simulate organic-copper interactions.22738218 · Liang, Tao, Devine, Bryce, Phillpot, Simon R et al.2014 · 103 citationsThe journal of physical chemistry. A. 2012;116(30):7976-91
Classical interatomic potential for orthorhombic uranium.22576045 · Li, Yangzhong, Shan, Tzu-Ray, Liang, Tao et al.2012 · 31 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2012;24(23):235403
Effect of fluorocarbon molecules confined between sliding self-mated PTFE surfaces.21728348 · Barry, Peter R, Chiu, Patrick Y, Perry, Scott S et al.2012 · 8 citationsLangmuir : the ACS journal of surfaces and colloids. 2011;27(16):9910-9
Structure and energetics of 180° domain walls in PbTiO3 by density functional theory.21493969 · Behera, Rakesh K, Lee, Chan-Woo, Lee, Donghwa et al.2011 · 59 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2011;23(17):175902
Multiferroic Thermodynamics1101.5403v1 · G.R.Boyd, P. Kumar, S. R. Phillpot2011 · 1 citationarXiv
Local Probing of Mesoscopic Physics of Ferroelectric Domain Walls1004.0797v1 · Vasudeva Rao Aravind, A.N. Morozovska, I. Grinberg et al.2010 · 0 citationsarXiv
Structure and diffusion of intrinsic defect complexes in LiNbO₃ from density functional theory calculations.21389505 · Xu, Haixuan, Lee, Donghwa, Sinnott, Susan B et al.2011 · 60 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2010;22(13):135002
Molecular dynamics simulations of SrTiO3 thin-film growth from cluster deposition.21386303 · Wohlwend, Jennifer L, Phillpot, Simon R, Sinnott, Susan B2011 · 4 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2010;22(4):045001
Thermodynamics of fission products in UO(2 ± x).21832440 · Nerikar, P V, Liu, X-Y, Uberuaga, B P et al.2012 · 77 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2009;21(43):435602
Materials science. Simulating multifunctional structures.19779181 · Phillpot, Simon R, Sinnott, Susan B2009 · 36 citationsScience (New York, N.Y.). 2009;325(5948):1634-5
Transition from thermal to athermal friction under cryogenic conditions.19518889 · Zhao, Xueying, Phillpot, Simon R, Sawyer, W Gregory et al.2009 · 102 citationsPhysical review letters. 2009;102(18):186102
The effect of normal load on polytetrafluoroethylene tribology.21825318 · Barry, Peter R, Chiu, Patrick Y, Perry, Scott S et al.2012 · 35 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2009;21(14):144201
Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation.21817371 · Ni, Boris, Watanabe, Taku, Phillpot, Simon R2012 · 64 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2009;21(8):084219
Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.14704784 · Yamakov, V, Wolf, D, Phillpot, S R et al.2004 · 849 citationsNature materials. 2004;3(1):43-7
Scaling behavior of grain-rotation-induced grain growth.12443489 · Moldovan, Dorel, Yamakov, Vesselin, Wolf, Dieter et al.2003 · 207 citationsPhysical review letters. 2002;89(20):206101
Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation.12618848 · Yamakov, Vesselin, Wolf, Dieter, Phillpot, Simon R et al.2003 · 991 citationsNature materials. 2002;1(1):45-8
Career total: 483 works. 68 are in this corpus.Showing the 50 most recent.
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in alpha. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.