Research output per year
Research output per year
Organization profile
Organization profile
Research Interests
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Dive into the research topics where Materials Computation Center is active. These topic labels come from the works of this organization's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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Adri Van Duin, PhD
- Mechanical Engineering - Distinguished Professor
- Institute of Energy and the Environment (IEE)
- Materials Computation Center - Director
Person: Academic
Research output
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Third-body stabilization of supercritical CO2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO2 system
Chowdhury, E. H., Aryanpour, M., Kyung Shin, Y., Ramos-Alvarado, B., Ihme, M. & van Duin, A. C. T., Jan 1 2027, In: Fuel. 427, 139582.Research output: Contribution to journal › Article › peer-review
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2D Indium Oxide at the Epitaxial Graphene/SIC Interface: Synthesis, Structure, Properties, and Devices
Turker, F., Xu, B., Dong, C., Labella, M., Nayir, N., Sheremetyeva, N., Trdinich, Z. J., Zhang, D., Adabasi, G., Pourbahari, B., Lu, L. S., Auker, W. E., Wang, K., Baykara, M., Meunier, V., Bassim, N., van Duin, A. C. T., Crespi, V. H. & Robinson, J. A., Jan 27 2026, In: Advanced Materials. 38, 6, e16133.Research output: Contribution to journal › Article › peer-review
Open Access1 Link opens in a new tab Scopus citations -
A ReaxFF-based thermomechanical analysis of N-carbophenes: Phase-change, thermal expansion, and high temperature synthesis pathway
Junkermeier, C. E., Lavarez, K., Adra, R. M., Diaz, V. A., Osterstock, H., Casinto, P., Verano, M., Paupitz, R. & van Duin, A. C. T., Jun 5 2026, In: Computational Materials Science. 270, 114747.Research output: Contribution to journal › Article › peer-review
Open Access -
Atomistic-Scale Simulations of the High-Temperature Chemistry of Si/C/O/H-Based Polymers and Their Conversion to Si/C Solid Materials
Hosna, A. U. & van Duin, A. C. T., Jan 29 2026, In: Journal of Physical Chemistry C. 130, 4, p. 1645-1660 16 p.Research output: Contribution to journal › Article › peer-review
Open Access2 Link opens in a new tab Scopus citations -
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations
Li, T., Nguyen, B. D., Gao, Y., Elsässer, L., Ning, D., Scholtissek, A., van Duin, A. C. T., Hasse, C. & Böhm, B., Jan 15 2026, In: Fuel. 404, 136303.Research output: Contribution to journal › Article › peer-review
Open Access12 Link opens in a new tab Scopus citations -
Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide
Jeong, G. U., Morelock, R., Bagchi, S., Nayir, N., van Duin, A. C. T. & Ganesh, P., Feb 19 2026, In: Journal of Physical Chemistry C. 130, 7, p. 2744-2752 9 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect
Mirakhory, M., Majumdar, A., Ihme, M. & Van Duin, A. C. T., Mar 7 2026, In: Journal of Chemical Physics. 164, 9, 094309.Research output: Contribution to journal › Article › peer-review
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Harnessing Chain Mobility via Protonation for Tough and Isotropic Hydrogel
Shi, P., Si, M., Lin, Z., Mao, Q., Duan, S., Liu, Z., Hong, W., Possinger, M., Yan, Y., Chen, C., He, P., Zuo, X., Zhou, H., van Duin, A. & He, X., Mar 17 2026, In: Advanced Materials. 38, 16, e17407.Research output: Contribution to journal › Article › peer-review
Open Access11 Link opens in a new tab Scopus citations -
Organic H2 formation at atomic to basin scales: predictions and ground-truthing
Horsfield, B., Sośnicka, M., Boreham, C. J., Nelskamp, S., Sachse, V., Cherubin, M. V., Kowalik, M., van Duin, A. C. T., Han, S., Wang, P., Hartwig, A. & Mahlstedt, N., Jan 7 2026, In: International Journal of Hydrogen Energy. 198, 150063.Research output: Contribution to journal › Article › peer-review
6 Link opens in a new tab Scopus citations -
Polarization Switching on the Open Surfaces of the Wurtzite Ferroelectric Nitrides: Ferroelectric Subsystems and Electrochemical Reactivity
Liu, Y., Ievlev, A. V., Eliseev, E. A., Dinani, A. M., Sepehrinezhad, A., Hassan, U. S., Behrendt, D., Sun, N., Okamoto, K., Funakubo, H., Rappe, A. M., van Duin, A. C. T., Morozovska, A. N. & Kalinin, S., Jan 27 2026, In: Advanced Materials. 38, 6, e11001.Research output: Contribution to journal › Article › peer-review
3 Link opens in a new tab Scopus citations
Projects
- 19 Finished
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EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.
Van Duin, A. (PI)
10/1/18 → 9/30/20
Project: Research project
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EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.
Van Duin, A. (PI)
10/1/18 → 9/30/20
Project: Research project
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Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations
Van Duin, A. (PI)
9/1/18 → 8/31/22
Project: Research project
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Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations
Van Duin, A. (PI)
9/1/18 → 8/31/22
Project: Research project
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Graphene Encapsulated Growth of 2D Materials
Redwing, J. M. (PI) & Van Duin, A. (CoPI)
7/1/18 → 6/30/23
Project: Research project
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MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State
Gulis, C. Y. (PI), Cowen, D. (CoPI), Kandemir, M. (CoPI), Van Duin, A. (CoPI) & Ford, E. B. (CoPI)
10/1/16 → 9/30/19
Project: Research project
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MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State
Gulis, C. Y. (PI), Cowen, D. (CoPI), Kandemir, M. (CoPI), Van Duin, A. (CoPI) & Ford, E. B. (CoPI)
10/1/16 → 9/30/19
Project: Research project
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Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach
Shk10@psuedu, S. H. K. (PI), Pantano, C. G. (CoPI), Sinnott, S. B. (CoPI) & Van Duin, A. (CoPI)
9/1/16 → 12/31/20
Project: Research project
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Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts
Janik, M. J. (PI) & Van Duin, A. (CoPI)
7/15/15 → 6/30/19
Project: Research project
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Multiscale Modeling of Defect Rearrangement and Removal in 2D Layered Crystals
Zhang, S. (PI) & Van Duin, A. (CoPI)
4/15/15 → 8/31/18
Project: Research project