Atomistic Simulations

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The latest publications
Ruiz Munevar M.J., Rizzi V., Portioli C., Vidossich P., Cao E., Parrinello M., Cancedda L., De Vivo M.
Cation Chloride Cotransporter NKCC1 Operates through a Rocking-Bundle Mechanism
Journal of the American Chemical Society, vol. 146, (no. 1), pp. 552-566
Zhang J., Zhang O., Bonati L., Hou T.
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Journal of Chemical Theory and Computation, vol. 20, (no. 11), pp. 4523-4532
Kang P., Trizio E., Parrinello M.
Computing the committor with the committor to study the transition state ensemble
Nature Computational Science, vol. 4, (no. 6), pp. 451-460

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