IIT Publications Search

Publications
2022
Stricker F., Sanchez D.M., Raucci U., Dolinski N.D., Zayas M.S., Meisner J., Hawker C.J., Martinez T.J., Read de Alaniz J.
A multi-stage single photochrome system for controlled photoswitching responses
Nature Chemistry, vol. 14, (no. 8), pp. 942-948
Article Journal
2022
Parrinello M.
Breviarium de Motu Simulato Ad Atomos Pertinenti
Israel Journal of Chemistry, vol. 62, (no. 1-2)
Review Journal
2022
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
Article Journal
2022
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
Article Journal
2022
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
2022
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
Article Journal
2022
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
2022
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
2022
Borrego-Sanchez A., Debnath J., Parrinello M.
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods
Pharmaceutics, vol. 14, (no. 12)
2022
Myung C.W., Hirshberg B., Parrinello M.
Prediction of a Supersolid Phase in High-Pressure Deuterium
Physical Review Letters, vol. 128, (no. 4)
Article Journal
2022
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
Article Journal
2022
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
2022
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
Article Journal
2022
Ansari N., Rizzi V., Parrinello M.
Water regulates the residence time of Benzamidine in Trypsin
Nature Communications, vol. 13, (no. 1)
2021
Ahlawat P., Hinderhofer A., Alharbi E.A., Lu H., Ummadisingu A., Niu H., Invernizzi M., Zakeeruddin S.M., Dar M.I., Schreiber F., Hagfeldt A., Gratzel M., Rothlisberger U., Parrinello M.
A combined molecular dynamics and experimental study oftwo-step process enabling low-Temperature formation of phase-pure α-FAPbI3
Science advances, vol. 7, (no. 17)

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