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Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence; B Aoun - Journal of computational chemistry, 2016​​​​

  1. Bedford, Nicholas M., C. J. Munro, and M. R. Knecht. "Peptide binding for bio-based nanomaterials." In Methods in enzymology, vol. 580, pp. 581-598. Academic Press, 2016.

  2. Zhang, Weihong, Steven C. Howell, David W. Wright, Andrew Heindel, Xiangyun Qiu, Jianhan Chen, and Joseph E. Curtis. "Combined Monte Carlo/torsion-angle molecular dynamics for ensemble modeling of proteins, nucleic acids and carbohydrates." Journal of Molecular Graphics and Modelling 73 (2017): 179-190.

  3. Young, Matthias J., Nicholas M. Bedford, Naisheng Jiang, Deqing Lin, and Liming Dai. "In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry." Journal of Synchrotron Radiation 24, no. 4 (2017): 787-795.

  4. Chen, Sen, and S-N. Luo. "SLADS: a parallel code for direct simulations of scattering of large anisotropic dense nanoparticle systems." Journal of Applied Crystallography 50, no. 3 (2017): 951-958.

  5. Petit, Ivan. "Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale." PhD diss., Université Paris sciences et lettres, 2017.

  6. Olds, Daniel, Claire N. Saunders, Megan Peters, Thomas Proffen, Joerg Neuefeind, and Katharine Page. "Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers." Foundations of Crystallography 74, no. 4 (2018): 293-307.

  7. Letourneau, Steven, Matthias J. Young, Nicholas M. Bedford, Yang Ren, Angel Yanguas-Gil, Anil U. Mane, Jeffrey W. Elam, and Elton Graugnard. "Structural evolution of molybdenum disulfide prepared by atomic layer deposition for realization of large scale films in microelectronic applications." ACS Applied Nano Materials 1, no. 8 (2018): 4028-4037.

  8. Maughan, Annalise E., Arnold A. Paecklar, and James R. Neilson. "Bond valences and anharmonicity in vacancy-ordered double perovskite halides." Journal of Materials Chemistry C 6, no. 44 (2018): 12095-12104.

  9. Li, Qiang, He Zhu, Lirong Zheng, Hui Liu, Yang Ren, Na Wang, Jun Chen, Jinxia Deng, and Xianran Xing. "Local chemical strain in PtFe alloy nanoparticles." Inorganic Chemistry 57, no. 17 (2018): 10494-10497.

  10. Letourneau, Steven Payonk. "Molybdenum Sulfide Prepared by Atomic Layer Deposition: Synthesis and Characterization." (2018).

  11. Lee, Michael S., Nick Bedford, Sasha Teymorian, and Mark H. Griep. "Protein Modeling with X-ray Scatter Data."
    Hey, Tony, Keith Butler, Sam Jackson, and Jeyarajan Thiyagalingam. "Machine learning and big scientific data." Philosophical Transactions of the Royal Society A 378, no. 2166 (2020): 20190054.

  12. Young, Matthias J., Nicholas M. Bedford, Angel Yanguas-Gil, Steven Letourneau, Matthew Coile, David J. Mandia, Bachir Aoun, Andrew S. Cavanagh, Steven M. George, and Jeffrey W. Elam. "Probing the atomic-scale structure of amorphous aluminum oxide grown by atomic layer deposition." ACS applied materials & interfaces 12, no. 20 (2020): 22804-22814.

  13. Yang, Long, Pavol Juhás, Maxwell W. Terban, Matthew G. Tucker, and Simon JL Billinge. "Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models." Acta Crystallographica Section A: Foundations and Advances 76, no. 3 (2020): 395-409.

  14. Drewitt, James WE, Francesco Turci, Benedict J. Heinen, Simon G. Macleod, Fei Qin, Annette K. Kleppe, and Oliver T. Lord. "Structural ordering in liquid gallium under extreme conditions." Physical Review Letters 124, no. 14 (2020): 145501.

  15. Klee, Benjamin Danilo. "Strukturaufklärung in komplexen amorphen Systemen mittels Reverse-Monte-Carlo Simulationen." (2020).

  16. Junior, João Batista Souza, Gabriel Ravanhani Schleder, Jefferson Bettini, Icamira Costa Nogueira, Adalberto Fazzio, and Edson Roberto Leite. "Pair distribution function obtained from electron diffraction: an advanced real-space structural characterization tool." Matter 4, no. 2 (2021): 441-460.

  17. Jasim, Ahmed M., Xiaoqing He, Yangchuan Xing, Tommi A. White, and Matthias J. Young. "Cryo-ePDF: overcoming electron beam damage to study the local atomic structure of amorphous ALD aluminum oxide thin films within a TEM." ACS omega 6, no. 13 (2021): 8986-9000.

  18. Gettler, Ryan C., Henry D. Koenig, and Matthias J. Young. "Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition." Physical Chemistry Chemical Physics 23, no. 46 (2021): 26417-26427.

  19. Koch, Robert J., Nikolaj Roth, Yiu Liu, Oleh Ivashko, A-C. Dippel, Cedomir Petrovic, Bo B. Iversen, M. V. Zimmermann, and Emil S. Bozin. "On single-crystal total scattering data reduction and correction protocols for analysis in direct space." Acta Crystallographica Section A:Foundations and Advances 77, no. 6 (2021): 611-636.

  20. Jiang, Jun, Alec S. Mishkin, Kiran Prasai, Rui Zhang, Maher Yazback, Riccardo Bassiri, Martin M. Fejer, and Hai-Ping Cheng. "Analysis of two-level systems and mechanical loss in amorphous ZrO2-doped Ta2O5 by non-cage-breaking and cage-breaking transitions." The Journal of Chemical Physics 154, no. 17 (2021).

  21. Ellersdorfer, Peter, Timothy C. Petersen, George Opletal, and Nicholas M. Bedford. "Extracting nanoscale structures from experimental and synthetic data with reverse Monte Carlo." Nano Futures 5, no. 2 (2021): 022502.

  22. Yang, Long. Local Structural Insights into Exotic Electronic States in d-and f-Electron Oxides with Joint Neutron and X-ray Pair Distribution Function Analysis. Columbia University, 2021.

  23. Xu, Zhenming, and Yongyao Xia. "Progress, challenges and perspectives of computational studies on glassy superionic conductors for solid-state batteries." Journal of materials chemistry A 10, no. 22 (2022): 11854-11880.

  24. Li, Qiang, He Zhu, Xiaoyu Chen, Hui Liu, Yang Ren, Yanan Chen, Koji Ohara et al. "Local structure insight into hydrogen evolution reaction with bimetal nanocatalysts." Journal of the American Chemical Society 144, no. 44 (2022): 20298-20305.

  25. Aoun, Bachir. "Stochastic atomic modeling and optimization with fullrmc." Journal of Applied Crystallography 55, no. 6 (2022): 1664-1676.

  26. Chepkemboi, Carolyne, Kyle Jorgensen, Janell Sato, and Geneva Laurita. "Strategies and considerations for least-squares analysis of total scattering data." ACS omega 7, no. 17 (2022): 14402-14411.

  27. Paranamana, Nikhila C., Ryan Gettler, Henry Koenig, Stephen Montgomery-Smith, Xiaoqing He, and Matthias J. Young. "Measuring local atomic structure variations through the depth of ultrathin (< 20 nm) ALD aluminum oxide: implications for lithium-ion batteries." ACS Applied Nano Materials 5, no. 9 (2022): 12582-12591.

  28. Chen, Zixuan, Nora K. Zimmerli, Muhammad Zubair, Alexander V. Yakimov, Snædís Björgvinsdóttir, Nicholas Alaniva, Elena Willinger et al. "Nature of GaO x Shells Grown on Silica by Atomic Layer Deposition." Chemistry of Materials 35, no. 18 (2023): 7475-7490.

  29. Ball, Akash Kumar, Suhail Haque, and Abhijit Chatterjee. "Relaxation dynamics in lattice reverse Monte Carlo." Molecular Simulation 49, no. 10 (2023): 993-1005.

  30. Subhash, Bijil, Raymond R. Unocic, William Hadinata Lie, Leighanne C. Gallington, Joshua Wright, Soshan Cheong, Richard D. Tilley, and Nicholas M. Bedford. "Resolving Atomic-Scale Structure and Chemical Coordination in High-Entropy Alloy Electrocatalysts for Structure–Function Relationship Elucidation." ACS nano 17, no. 22 (2023): 22299-22312.

  31. Mishkin, Alec, Jun Jiang, Rui Zhang, Hai-Ping Cheng, Kiran Prasai, Riccardo Bassiri, and Martin Fejer. "Hidden structure in the medium-range order of amorphous zirconia-tantala films." Physical Review B 108, no. 5 (2023): 054103.

  32. Qiu, Junling, Huihui Sun, and Shuya Wang. "Research Progress of Reverse Monte Carlo and Its Application in Josephson Junction Barrier Layer." CMES-Computer Modeling in Engineering & Sciences 137, no. 3 (2023).

  33. Jee, Woongkyu. "An efficient model for sp-lone pair cations." PhD diss., UCL (University College London), 2023.

  34. Hackbarth, Haira G., Thomas S. Key, Brandon J. Ackley, George Opletal, Aditya Rawal, Leighanne Gallington, Yuwei Yang et al. "Uncovering atomic-scale polymer-to-ceramic transformations in SiC polymer derived ceramics from polycarbosilanes." Journal of the European Ceramic Society 44, no. 4 (2024): 1932-1945.

  35. Wei, Xuerui, Zhichao Lu, Yibo Zhang, Jie Dong, Yan Huang, Haibo Ke, Fanqiang Meng, Jinkui Zhao, Baoshuang Shang, and Dong Ma. "Enhancing the reliability of Reverse Monte Carlo simulations of metallic glass structure by imposing strict constraints from partial pair correlation functions." Computational Materials Science 244 (2024): 113169.

  36. Zhu, Siya, Jan Schroers, Stefano Curtarolo, Hagen Eckert, and Axel van de Walle. "Special glass structures for first principles studies of bulk metallic glasses." Acta Materialia 262 (2024): 119456.

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Stochastic atomic modeling and optimization with fullrmc; B Aoun - Journal of Applied Crystallography, 2022

  1. Chen, Zixuan, Nora K. Zimmerli, Muhammad Zubair, Alexander V. Yakimov, Snædís Björgvinsdóttir, Nicholas Alaniva, Elena Willinger et al. "Nature of GaO x Shells Grown on Silica by Atomic Layer Deposition." Chemistry of Materials 35, no. 18 (2023): 7475-7490.

  2. Subhash, Bijil, Raymond R. Unocic, William Hadinata Lie, Leighanne C. Gallington, Joshua Wright, Soshan Cheong, Richard D. Tilley, and Nicholas M. Bedford. "Resolving Atomic-Scale Structure and Chemical Coordination in High-Entropy Alloy Electrocatalysts for Structure–Function Relationship Elucidation." ACS nano 17, no. 22 (2023): 22299-22312.

  3. Petkov, Valeri, R. Baumbach, Mukesh Jakhar, Veronica Barone, Adeel Zafar, Leighanne Gallington, S. Shastri, and Bachir Aoun. "Local lattice distortions and electronic orders in strongly correlated systems by resonant total x-ray scattering: A case study of A Pt 2 X 2 intermetallics (A= U, Ce, or La and X= Si or Ge)." Physical Review B 108, no. 22 (2023): 224110.

  4. Petkov, Valeri, Ruhul Amin, Mukesh Jakhar, Veronica Barone, A. M. Milinda Abeykoon, Milos Sretenovic, and X. Ke. "Charge density wave order, local lattice distortions, and topological electronic states in Nb Te 4." Physical Review B 108, no. 17 (2023): 174112.

  5. Petkov, Valeri, Adeel Zafar, Peter Kenesei, and Sarvjit Shastri. "Chemical compression and ferroic orders in La substituted BiFe O 3." Physical Review Materials 7, no. 5 (2023): 054404.

  6. Hackbarth, Haira G., Thomas S. Key, Brandon J. Ackley, George Opletal, Aditya Rawal, Leighanne Gallington, Yuwei Yang et al. "Uncovering atomic-scale polymer-to-ceramic transformations in SiC polymer derived ceramics from polycarbosilanes." Journal of the European Ceramic Society 44, no. 4 (2024): 1932-1945.

  7. Zubair, Muhammad, Pavel M. Usov, Hiroyoshi Ohtsu, Jodie A. Yuwono, Carter S. Gerke, Gregory DY Foley, Haira Hackbarth et al. "Vacancy Mediated Electrooxidation of 5‐Hydroxymethyl Furfuryl Using Defect Engineered Layered Double Hydroxide Electrocatalysts." Advanced Energy Materials (2024): 2400676.

  8. Wei, Xuerui, Zhichao Lu, Yibo Zhang, Jie Dong, Yan Huang, Haibo Ke, Fanqiang Meng, Jinkui Zhao, Baoshuang Shang, and Dong Ma. "Enhancing the reliability of Reverse Monte Carlo simulations of metallic glass structure by imposing strict constraints from partial pair correlation functions." Computational Materials Science 244 (2024): 113169.
     

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