IIT Publications Search

Bonati L., Trizio E., Rizzi A., Parrinello M.
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
Journal of Chemical Physics, vol. 159, (no. 1)
Ray D., Trizio E., Parrinello M.
Deep learning collective variables from transition path ensemble
Journal of Chemical Physics, vol. 158, (no. 20)
Rizzi A., Carloni P., Parrinello M.
Free energies at QM accuracy from force fields via multimap targeted estimation
Proceedings of the National Academy of Sciences of the United States of America, vol. 120, (no. 46)
Parrinello M.
Breviarium de Motu Simulato Ad Atomos Pertinenti
Israel Journal of Chemistry, vol. 62, (no. 1-2)
Novelli P., Bonati L., Pontil M., Parrinello M.
Characterizing Metastable States with the Help of Machine Learning
Journal of Chemical Theory and Computation, vol. 18, (no. 9), pp. 5195-5202
Debnath J., Parrinello M.
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems
Journal of Chemical Theory and Computation, vol. 18, (no. 3), pp. 1314-1319
Raucci U., Rizzi V., Parrinello M.
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Journal of Physical Chemistry Letters, vol. 13, (no. 6), pp. 1424-1430
Fasulo F., Piccini G., Munoz-Garcia A.B., Pavone M., Parrinello M.
Dynamics of Water Dissociative Adsorption on TiO2Anatase (101) at Monolayer Coverage and below
Journal of Physical Chemistry C, vol. 126, (no. 37), pp. 15752-15758
Raucci U., Sanchez D.M., Martinez T.J., Parrinello M.
Enhanced Sampling Aided Design of Molecular Photoswitches
Journal of the American Chemical Society, vol. 144, (no. 42), pp. 19265-19271
Invernizzi M., Parrinello M.
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling
Journal of Chemical Theory and Computation, vol. 18, (no. 6), pp. 3988-3996
Borrego-Sanchez A., Debnath J., Parrinello M.
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods
Pharmaceutics, vol. 14, (no. 12)
Myung C.W., Hirshberg B., Parrinello M.
Prediction of a Supersolid Phase in High-Pressure Deuterium
Physical Review Letters, vol. 128, (no. 4)
Ray D., Ansari N., Rizzi V., Invernizzi M., Parrinello M.
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Journal of Chemical Theory and Computation, vol. 18, (no. 11), pp. 6500-6509
Bjelobrk Z., Rajagopalan A.K., Mendels D., Karmakar T., Parrinello M., Mazzotti M.
Solubility of Organic Salts in Solvent-Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach
Journal of Chemical Theory and Computation, vol. 18, (no. 8), pp. 4952-4959
Yang M., Bonati L., Polino D., Parrinello M.
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Catalysis Today, vol. 387, pp. 143-149