Preprints
The Modern Era of Multireference Methods for Chemistry and Materials Science
J. J. Wardzala, M. R. Hennefarth, V. Agarawal, B. Jangid, A. Seal, M. R. Hermes, D. S. King, and L. Gagliardi, (2025). [Preprint]
Journal Publications
Computing Reaction Kinetics with MC-PDFT--OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling
A. Seal, L. Gagliardi and A. L Ferguson
Journal of Physical Chemistry Letters, 16, 11458–11463, (2025). [Preprint] [Journal].
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
A. Seal, S. Perego, M. R Hennefarth, U. Raucci, L. Bonati, A. L Ferguson, M. Parrinello and L. Gagliardi.
Proceedings of the National Academy of Sciences U.S.A., 122 (38) e2513693122, (2025). [Preprint] [Journal].
PLUMED tutorials: A collaborative, community-driven learning ecosystem
G. A. Tribello, M. Bonomi, G. Bussi, C. Camilloni et al. (incl. A. Seal)
Journal of Chemical Physics, 162, 092501 (2025). [Preprint] [Journal].
A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids
A. Berlaga, K. Torkelson, A. Seal, J. Pfaendtner, A. L. Ferguson.
Journal of Chemical Physics, 161, 244901 (2024). [Preprint] [Journal].
Incorporating Ion-Specific van der Waals and Soft Repulsive Interactions in the Poisson-Boltzmann Theory of Electrical Double Layers
A. Seal, U. Tiwari, A. Gupta and A. Govind Rajan.
Physical Chemistry Chemical Physics, 25, 21708-21722 (2023). [Preprint] [Journal].
E−Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-Statisticality, and Time-frequency Analysis
R. Rashmi, P. Yadav, A. Seal, M. Paranjothy and U. Lourderaj.
ChemPhysChem, 24.2, e202200640 (2023). [Preprint] [Journal].
Enthalpic and Entropic Contributions to Interleaflet Coupling Drive Domain Registration and Anti-Registration in Biological Membrane
A. Sharma, A. Seal, S. S. Iyer and A. Srivastava.
Physical Review E, 105(4), 044408 (2022). [Preprint] [Journal].
Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces
A. Seal and A. Govind Rajan.
Nano Letters, 21(19), 8008-8016 (2021). [Journal].
Structural and dynamical heterogeneity of water trapped inside Na+ pumping KR2 rhodopsin in the dark state
M. Santra, A. Seal, K. Bhattacharjee and S. Chakrabarty.
Journal of Chemical Physics, 154, 215101 (2021). [Preprint] [Journal].
See also my Google Scholar profile.