Nanotheory
Davide Donadio's group at University of California - Davis
Davide Donadio's group at University of California - Davis
An open-source Python package for anharmonic lattice dynamics calculations of thermal transport in crystalline and amorphous solids.
Official examples and tutorials for the kaldo package.
Monte Carlo Site Permutation Search - a toolkit for optimizing atomic arrangements on crystal structures using machine learning energy models.
We perform molecular simulations of nonequilibrium processes, which range from pump-probe spectroscopy to thermal energy transport and conversion in complex systems. We combine traditional all-atom molecular dynamics, electronic structure theory, and rare events techniques, toward a comprehensive theoretical approach able to cover several time and length scales.
We study the physicochemical properties of the surface of ice, and its effect as a natural catalyst of reactions that impact the chemistry of the atmosphere.
We are developing new theory and algorithms to model thermal transport in complex systems with applications to energy conversion and electronics.
We study crystal nucleation and growth of materials at both atmospheric and extreme conditions.
We combine computational prediction with experimental synthesis to discover thermoelectric and clathrate materials with targeted transport properties, from hidden clathrate phases to polyanionic frameworks with ultralow thermal conductivity.
We apply polarizable and ML potentials to resolve fundamental questions about water and ice, including direct evidence for liquid–liquid phase coexistence in supercooled water and the role of nuclear quantum effects on electronic structure and out-of-equilibrium dynamics.
We develop scalable simulation methods that integrate AI in molecular modeling to bridge quantum accuracy and simulation time and length scales. Our workflows span neuroevolution ML potentials, enhanced sampling, and ML force fields for materials design and optimization.
| Raymond Lacobacci | Aarion Wong | Shawn Antoo |
Most recent publications
LP Wang, ML Berrens, D Donadio. Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model. Proceedings of the National Academy of Sciences, 123(4), e2526573123 (2026).
G Barbalinardo, Z Chen, D Folkner, B Li, NW Lundgren, N Troup, A Fiorentino, D Donadio. kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials. Preprint (2026).
W Bro-Jørgensen, JM Hamill, D Donadio, GC Solomon. Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments. Preprint (2025).
LP Wang, M Berrens, D Donadio. Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model. Preprint (2025).
A Fiorentino, P Pegolo, S Baroni, D Donadio. Effects of colored disorder on the heat conductivity of SiGe alloys from first principles. Physical Review B, 111 (13), 134205 (2025).
L Guo, Y Liu, Z Chen, H Yang, D Donadio, B Cao. Generative deep learning for predicting ultrahigh lattice thermal conductivity materials. npj Computational Materials, 11 (1), 97 (2025).
W Bro-Jørgensen, AJ Bay-Smidt, D Donadio, GC Solomon. Heavy Solution for Molecular Thermal Management: Phonon Transport Suppression with Heavy Atoms. ACS Physical Chemistry Au (2025).
B Li, F Cerasoli, E Chen, M Kunz, D Donadio, KJ Koski. High Pressure Structural Behavior of Silicon Telluride (Si2Te3) Nanoplates. Physical Review B, 111, 144110 (2025).
D Donadio, ML Berrens, W Zhao, S Chen, T Li. Metastability and Ostwald step rule in the crystallisation of diamond and graphite from molten carbon. Nature Communications, 16 (1), 6324 (2025).
ML Berrens, MF Calegari Andrade, JT Fourkas, TA Pham, D Donadio. Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study. JACS Au, 5 (3), 1173-1183 (2025).
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, .... PLUMED tutorials: A collaborative, community-driven learning ecosystem. Journal of Chemical Physics, 162, 092501 (2025).
J Li, Z Chen, Q Wang, H Yang, Z Lu, G Li, S Chen, Y Zhu, X Liu, J Tan, .... Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning. arXiv preprint (2025).
BI Armstrong, AD Copeland, D Donadio, P Raiteri. Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure. arXiv preprint (2025).
KT Chan, ML Berrens, Z Chen, CW McCurdy, C Anastasio, D Donadio. Revealing the photochemical pathways of nitrate in water through first-principles simulations. The Journal of Chemical Physics, 162 (14) (2025).
D Donadio, G Galli. Shedding Light on Water Wires. Physics, 18, 54 (2025).
AJ Gabourie, CA Polanco, CJ McClellan, H Su, M Malakoutian, Ç Köroğlu, .... AI-Accelerated Atoms-to-Circuits Thermal Simulation Pipeline for Integrated Circuit Design. 2024 IEEE International Electron Devices Meeting (IEDM), 1-4 (2024).
A Wannenmacher, W Lu, C Amarasinghe, F Cerasoli, D Donadio, M Ahmed. An experimental and computational view of the photoionization of diol-water clusters. Journal of Chemical Physics (2024).
FT Cerasoli, D Donadio. Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning. Journal of Chemical Physics (2024).
DA Folkner, Z Chen, G Barbalinardo, F Knoop, D Donadio. Elastic moduli and thermal conductivity of quantum materials at finite temperature. Journal of Applied Physics, 136, 221101 (2024).
ML Berrens, A Kundu, MF Calegari Andrade, TA Pham, G Galli, D Donadio. Nuclear Quantum Effects on the Electronic Structure of Water and Ice. Journal of Physical Chemistry Letters (2024).
N Troup, MP Kroonblawd, D Donadio, N Goldman. Quantum simulations of radiation damage in a molecular polyethylene analog. Macromolecular Rapid Communications, 45 (24), 2400669 (2024).
S Sonti, C Sun, Z Chen, RM Kowalski, JS Kowalski, D Donadio, SH Ahn, .... Stability and dynamics of zeolite-confined gold nanoclusters. Journal of Chemical Theory and Computation, 20 (18), 8261-8269 (2024).
For more information, reach out to us at nanotheorygroup@gmail.com. If you want to stop by, we are located in the Department of Chemistry. University of California Davis, One Shields Ave. Davis, 95616, CA.
Our group is multidisciplinary with members and alumni from Physics, Applied Physics, Physical, Inorganic, and Organic Chemistry, Electrical Engineering, Chemical Engineering, Materials Science, and Bioengineering. The group atmosphere is very friendly, cooperative, and motivated. Our group is accepting applications, but we are currently impacted.
