Research Highlights

Based on quantum and statistical mechanics, we develop computational algorithms and software using high-performance computing and machine-learning techniques. Our applications cover many scopes of chemistry, e.g.:

  • designing next-generation fuel cells
  • developing protocols to treat aqueous forever chemicals
  • understanding structures and reactive processes of polymers.
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

Enabling routine use of accurate and reliable hybrid DFT calculations for large-scale condensed-phase systems containing > 1,000 atoms

HY Ko, MF Calegari Andrade, ZM Sparrow, J Zhang, RA DiStasio Jr, J. Chem. Theory Comput. 19, 4182 (2023).

Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies

Extensive review of alkaline media and alkaline membrane-based energy solutions from the CABES EFRC at Cornell

Y Yang, C R Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, R Selhorst, X Lu, W Xu, M Tader, A V Soudackov, H Zhang, M Krumov, E Murray, P Xu, J Hitt, L Xu, HY Ko, BG Ernst, C Bundschu, A Luo, D Markovich, M Hu, C He, H Wang, J Fang, RA DiStasio Jr, LF Kourkoutis, A Singer, KJT Noonan, L Xiao, L Zhuang, BS Pivovar, P Zelenay, E Herrero, JM Feliu, J Suntivich, EP Giannelis, S Hammes-Schiffer, T Arias, M Mavrikakis, TE Mallouk, JD Brock, DA Muller, FJ DiSalvo, GW Coates, HD Abruña, Chem. Rev. 112, 6117 (2022).

Free Energy of Proton Transfer at the Water - TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics

TiO2-surface-assisted Grotthuss proton transfer from machine-learning based first-principles molecular dynamics simulations

MF Calegari Andrade, HY Ko, L Zhang, R Car, A Selloni, Chem. Sci. 11, 2335 (2020).

Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics

Water structure upon isotope substitution: combining accurate vdW-inclusive hybrid DFT with machine learning

HY Ko, L Zhang, B Santra, H Wang, W E, RA DiStasio Jr, R Car, Mol. Phys. 117, 3269 (2019)..

Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs

Predicting packing structures of molecular crystals

J Hoja, HY Ko, MA Neumann, R Car, RA DiStasio Jr, A Tkatchenko, Science Adv. 5, eaau3338 (2019).

Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations

Modeling plasma synthesis of Boron Nitride nanotube from first-principles based molecular simulations

B Santra, HY Ko, Y W Yeh, F Martelli, I Kaganovich, Y Raitses, R Car, Nanoscale 10, 22223 (2018).

Thermal Expansion in Dispersion-Bound Molecular Crystals

Realistic molecular crystal structure prediction requires: (1) anhamonicity of potential energy surface, (2) intermolecular Pauli repulsion promoted by intramolecular nuclear quantum fluctations, and (3) sophisticated DFT approximation (hybrid DFT+vdW)…

HY Ko, RA DiStasio Jr, B Santra, R Car, Phys. Rev. Materials 2, 055603 (2018).

Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer

"Simulations solve 200-year-old ionic mystery of water" –Chemistry World

M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu, Nat. Chem. 10, 413 (2018).

Featured news:
1. Chen and Michaelides at Nature Chemistry
2. James Urquhart at Chemistry World

Advanced Capabilities for Materials Modelling with Quantum ESPRESSO

Algorithmic developments in Quantum ESPRESSO package

P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, AD Corso, S de Gironcoli, P Delugas, RA DiStasio Jr, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, HY Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen, HV Nguyen, A Otero-de-la-Roza, L Paulatto, S Poncé, D Rocca, R Sabatini, B Santra, M Schlipf, AP Seitsonen, A Smogunov, I Timrov, T Thonhauser, P Umari, N Vast, X Wu, S Baroni, J. Phys.: Condens. Matter 29, 465901 (2017).

Ab Initio Theory and Modeling of Water

Strongly constrained meta-GGA DFT functional sheds new light on atomistic modeling of water

M Chen, HY Ko, RC Remsing, MF Calegari~Andrade, B Santra, Z Sun, A Selloni, R Car, ML Klein, JP Perdew, X Wu, Proc. Natl. Acad. Sci. USA 114, 10846 (2017).