PROTOTYPES AND OPEN SOURCE

AutoLab. 2020. An autonomous discovery and exploration platform, including for materials design, integrating modeling (physics-based, ML-based, or otherwise) with automated workflow control.

1DMoireAL. 2019. A demonstration of active learning / Bayesian-style acquisition loop for materials discovery.

MatDash. 2019. A Bokeh server application for exploring materials configuration spaces interactively.

More on GitHub.

PUBLICATIONS AND PATENTS

David A. Rivkin, Georgios Tritsaris, Thomas Couture, Freeman Rufus, Yuxiang Liu, and Fabrizio Martini. 2023. “Systems and methods for using adaptive modeling to predict energy system performance.” Patent (US20250181802A1).

Emmanouil Pervolarakis, Georgios A. Tritsaris, Phoebus Rosakis, and Ioannis N. Remediakis. 2023. “Machine Learning for the Edge Energies of High Symmetry Au Nanoparticles.” Surface Science, Article 122265.

Yiqi Xie, Georgios A. Tritsaris, Oscar Grånäs, and Trevor D. Rhone. 2021. “Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials.” Journal of Physical Chemistry Letters, pp. 12048–12054.

Georgios A. Tritsaris, Stephen Carr, Gabriel R. Schleder, Pavlos Protopapas, and Efthimios Kaxiras. 2020. “Computational design of moiré assemblies aided by artificial intelligence.” Applied Physics Reviews 8(3), 031401 (2021).

Jingzhen Li, Georgios A. Tritsaris, Xiuying Zhang, Bowen Shi, Chen Yang, Shiqi Liu, Jie Yang, Linqiang Xu, Jinbo Yang, Feng Pan, Efthimios Kaxiras, and Jing Lu. 2020. “Monolayer honeycomb borophene: A promising anode material with a record capacity for lithium-ion and sodium-ion batteries.” Journal of the Electrochemical Society, 167(9), 090527.

Daniel T. Larson, Stephen Carr, Georgios A. Tritsaris, and Efthimios Kaxiras. 2020. “Effects of Lithium Intercalation in Twisted Bilayer Graphene.” Physical Review B, 101(7), 075407.

Georgios A. Tritsaris, Stephen Carr, Ziyan Zhu, Yiqi Xie, Stephen B. Torrisi, Jing Tang, Marios Mattheakis, Daniel Larson, and Efthimios Kaxiras. 2020. “Electronic structure calculations of twisted multi-layer graphene superlattices.” 2D Materials, 7(3), 035028.

Georgios A. Tritsaris, Yiqi Xie, Alexander M. Rush, Stephen Carr, Marios Mattheakis, and Efthimios Kaxiras. 2020. “LAN: A Materials Notation for 2D Layered Assemblies.” Journal of Chemical Information and Modeling, 60(7), 3457–3462.

Georgios A. Tritsaris, Mehmet Gokhan Sensoy, Sharmila N. Shirodkar, and Efthimios Kaxiras. 2019. “First-principles study of coupled effect of ripplocations and S-vacancies in MoS₂.” Journal of Applied Physics, 126, 084303.

Robert A. Hoyt, Matthew M. Montemore, Ioanna Fampiou, Wei Chen, Georgios A. Tritsaris, and Efthimios Kaxiras. 2019. “Machine Learning Prediction of H Adsorption Energies on Ag Alloys.” Journal of Chemical Information and Modeling, 59(4), 1357–1365.

Georgios A. Tritsaris, Sharmila N. Shirodkar, Efthimios Kaxiras, Paul Cazeaux, Mitchell Luskin, Petr Plecháč, and Eric Cancès. 2016. “Perturbation theory for weakly coupled two-dimensional layers.” Journal of Materials Research, 31(7), 959–966.

Rodrick Kuate Defo, Shiang Fang, Sharmila N. Shirodkar, Georgios A. Tritsaris, Athanasios Dimoulas, and Efthimios Kaxiras. 2016. “Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides.” Physical Review B, 94(15), 155310.

Shiang Fang, Rodrick Kuate Defo, Sharmila N. Shirodkar, Simon Lieu, Georgios A. Tritsaris, and Efthimios Kaxiras. 2015. “Ab initio tight-binding Hamiltonian for transition metal dichalcogenides.” Physical Review B, 92, 205108.

Grigory Kolesov, Dmitry Vinichenko, Georgios A. Tritsaris, Cynthia M. Friend, and Efthimios Kaxiras. 2015. “Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania.” J. Phys. Chem. Lett., 6(9), 1624–1627.

Alireza Ostadhossein, Ekin D. Cubuk, Georgios A. Tritsaris, Efthimios Kaxiras, Sulin Zhang, and Adri C. T. van Duin. 2015. “Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF.” Phys. Chem. Chem. Phys., 17(5), 3832–3840.

Georgios A. Tritsaris, Dmitry Vinichenko, Grigory Kolesov, Cynthia M. Friend, and Efthimios Kaxiras. 2014. “Dynamics of the Photogenerated Hole at the Rutile TiO₂(110)/Water Interface: A Nonadiabatic Simulation Study.” The Journal of Physical Chemistry C, 118(47), 27393–27401.

Georgios A. Tritsaris, Brad D. Malone, and Efthimios Kaxiras. 2014. “Structural stability and electronic properties of low-index surfaces of SnS.” Journal of Applied Physics, 115, 173702.

Georgios A. Tritsaris, Efthimios Kaxiras, Sheng Meng, and Enge Wang. 2013. “Adsorption and diffusion of lithium on layered silicon for Li-ion storage.” Nano Letters, 13(5), 2258–2263.

Georgios A. Tritsaris, Brad D. Malone, and Efthimios Kaxiras. 2013. “Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study.” Journal of Applied Physics, 113(23), 233507.

Jan Rossmeisl, Peter Ferrin, Georgios A. Tritsaris, Anand Udaykumar Nilekar, Shirlaine Koh, Sang Eun Bae, Stanko R. Brankovic, Peter Strasser, and Manos Mavrikakis. 2012. “Bifunctional anode catalysts for direct methanol fuel cells.” Energy & Environmental Science, 5(8), 8335.

Georgios A. Tritsaris, Kejie Zhao, Onyekwelu U. Okeke, and Efthimios Kaxiras. 2012. “Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study.” Journal of Physical Chemistry C, 116(42), 22212–22216.

Georgios A. Tritsaris and Jan Rossmeisl. 2012. “Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces.” Journal of Physical Chemistry C, 116(22), 11980–11986.

Georgios Tritsaris, Christos Mathioudakis, Pantelis Kelires, and Efthimios Kaxiras. 2012. “Optical and elastic properties of diamond-like carbon with metallic inclusions: A theoretical study.” Journal of Applied Physics, 112, 103503.

Kejie Zhao, Georgios A. Tritsaris, Matt Pharr, Wei L. Wang, Onyekwelu Okeke, Zhigang Suo, Joost J. Vlassak, and Efthimios Kaxiras. 2012. “Reactive flow in silicon electrodes assisted by the insertion of lithium.” Nano Letters, 12(8), 4397–4403.

Georgios A. Tritsaris, Jeff Greeley, Jan Rossmeisl, and Jens K. Nørskov. 2011. “Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt.” Catalysis Letters, 141(7), 909–913.

Georgios A. Tritsaris, Jens K. Nørskov, and Jan Rossmeisl. 2011. “Trends in oxygen reduction and methanol activation on transition metal chalcogenides.” Electrochimica Acta, 56(27), 9783–9788.

Jan Rossmeisl, Vladimir Tripković, George A. Tritsaris, and Federico Calle-Vallejo. 2010. “Electro-Catalysis of Oxygen Reduction Reaction.” ECS Transactions, 33(1), 43–50.

J. Enkovaara et al. 2010. “Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.” J. Phys.: Condens. Matter, 22(25), 253202.

Georgios A. Tritsaris and Alexandros G. Vanakaras. 2010. “Two-dimensional ordered porous patterns by molecular design.” Langmuir, 26(11), 7808–7812.

More on Google Scholar.

POLICY REPORTS AND WHITE PAPERS

OECD. 2023. “A Blueprint for Building National Compute Capacity for Artificial Intelligence.” OECD Digital Economy Papers, No. 350.

OECD. 2024. “Review of the relevance of the OECD Recommendation on ICTs and the Environment.” OECD Digital Economy Papers.

G. A. Tritsaris. 2023. “Achieving national goals with a national science foundation.” White Paper.

LONG FORM

G. A. Tritsaris. 2025. Occupational Tasks, Automation, and Economic Growth: A Modeling and Simulation Approach.

G. A. Tritsaris. 2011. Trends in Low-Temperature Fuel Cell Catalysis: A Computational Study.

G. A. Tritsaris. 2007. Computer Simulations of the Supramolecular Self-Organisation of Amphiphilic Core-Shell Particles on Surfaces. (in Greek)

G. A. Tritsaris. 2004. Hydrogen as an Energy Carrier. (in Greek)