263 publications found

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  • 2019
    Bernetti M. , Masetti M. , Recanatini M. , Amaro R.E. , Cavalli A.iit

    An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes

    Journal of Chemical Theory and Computation, vol. 15, (no. 10), pp. 5689-5702
    Article
  • 2019
    Redenti S. , Marcovich I. , De Vita T.iit , Perez C. , De Zorzi R. , Demitri N. , Perez D.I. , Bottegoni G. , Bisignano P. , Bissaro M. , Moro S. , Martinez A. , Storici P. , Spalluto G. , Cavalli A.iit , Federico S.

    A Triazolotriazine-Based Dual GSK-3β/CK-1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition

    ChemMedChem, vol. 14, (no. 3), pp. 310-314
    Article
  • 2019
    Ambrosio F.iit , Meggiolaro D.iit , Mosconi E.iit , De Angelis F.iit

    Charge Localization, Stabilization, and Hopping in Lead Halide Perovskites: Competition between Polaron Stabilization and Cation Disorder

    ACS Energy Letters, vol. 4, (no. 8), pp. 2013-2020
    Article
  • 2019
    Ragusa E. , Gastaldo P. , Zunino R. , Ferrarotti M.J.iit , Rocchia W.iit , Decherchi S.iit

    Cognitive Insights Into Sentic Spaces through Principal Paths

    Cognitive Computation
    Article
  • 2019
    Singhal M. , Merino V. , Rosini M. , Cavalli A.iit , Kalia Y.N.

    Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140 - A Multitarget Compound for Alzheimer's Disease

    Molecular Pharmaceutics, vol. 16, (no. 8), pp. 3460-3468
    Article
  • 2019
    Motti S.G.iit , Meggiolaro D.iit , Barker A. J.iit , Mosconi E.iit , Perini C. A.iit , Ball J.M.iit , Gandini M.iit , Kim M.iit , De Angelis F.iit , *Petrozza A.iit

    Controlling competing photochemical reactions stabilizes perovskite solar cells

    Nature Photonics
    Article
  • 2019
    Motti S.G.iit , Meggiolaro D.iit , Martani S.iit , Sorrentino R.iit , Barker A.J.iit , De Angelis F. , *Petrozza A.iit

    Defect Activity in Metal–Halide Perovskites

    Advanced Materials
    Review
  • 2019
    Giovannini T. , Lafiosca P. , Chandramouli B.iit , Barone V. , Cappelli C.

    Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

    Journal of Chemical Physics, vol. 150, (no. 12)
    Article
  • 2019
    Samu G.F. , Balog A. , De Angelis F.iit , Meggiolaro D.iit , Kamat P.V. , Janaky C.

    Electrochemical hole injection selectively expels iodide from mixed halide perovskite films

    Journal of the American Chemical Society, vol. 141, (no. 27), pp. 10812-10820
    Article
  • 2019
    Meggiolaro D.iit , Mosconi E. , Proppe A.H. , Quintero-Bermudez R. , Kelley S.O. , Sargent E.H. , De Angelis F.

    Energy Level Tuning at the MAPbI3 Perovskite/Contact Interface Using Chemical Treatment

    ACS Energy Letters, vol. 4, (no. 9), pp. 2181-2184
    Article
  • 2019
    Ferrarotti M.J.iit , *Rocchia W.iit , Decherchi S.iit

    Finding Principal Paths in Data Space

    IEEE Transactions on Neural Networks and Learning Systems, vol. 30, (no. 8), pp. 2449-2462
    Article
  • 2019
    Meggiolaro D.iit , Mosconi E. , De Angelis F.iit

    Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites

    ACS Energy Letters, vol. 4, (no. 3), pp. 779-785
    Article
  • 2019
    *Mahata A.iit , Meggiolaro D.iit , De Angelis F.iit

    From Large to Small Polarons in Lead, Tin, and Mixed Lead-Tin Halide Perovskites

    Journal of Physical Chemistry Letters, vol. 10, (no. 8), pp. 1790-1798
    Article
  • 2019
    Lee K. , Maehrlein S.F. , Zhong X. , Meggiolaro D.iit , Russell J.C. , Reed D.A. , Choi B. , De Angelis F.iit , Roy X. , Zhu X.

    Hierarchical Coherent Phonons in a Superatomic Semiconductor

    Advanced Materials, vol. 31, (no. 36)
    Article
  • 2019
    De Vita T.iit , Albani C.iit , Realini N.iit , Migliore M.iit , Basit A.iit , Ottonello G.iit , Cavalli A.iit

    Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury

    ACS Chemical Neuroscience, vol. 10, (no. 3), pp. 1627-1635
    Article
  • 2019
    Gobbo D.iit , Piretti V.iit , Di Martino R.M.C.iit , Tripathi S.K.iit , Giabbai B. , Storici P. , Demitri N. , Girotto S.iit , *Decherchi S.iit , Cavalli A.iit

    Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations

    Journal of Chemical Theory and Computation, vol. 15, (no. 8), pp. 4646-4659
    Article
  • 2019
    Bernetti M. , Masetti M. , *Rocchia W.iit , Cavalli A.iit

    Kinetics of Drug Binding and Residence Time

    Annual Review of Physical Chemistry, vol. 70, pp. 143-171
    Review
  • 2019
    Chandramouli B.iit , Del Galdo S. , Mancini G. , Barone V.

    Mechanistic insights into metal ions transit through threefold ferritin channel

    Biochimica et Biophysica Acta - General Subjects, vol. 1863, (no. 2), pp. 472-480
    Article
  • 2019
    Zhong X. , Lee K. , Meggiolaro D.iit , Dismukes A.H. , Choi B. , Wang F. , Nuckolls C. , Paley D.W. , Batail P. , De Angelis F.iit , Roy X. , Zhu X.-Y.

    Mo6S3Br6: An Anisotropic 2D Superatomic Semiconductor

    Advanced Functional Materials, vol. 29, (no. 33)
    Article
  • 2019
    Franco-Ulloa S.iit , Riccardi L.iit , Rimembrana F.iit , Pini M.iit , *De Vivo M.iit

    NanoModeler: A Webserver for Molecular Simulations and Engineering of Nanoparticles

    Journal of Chemical Theory and Computation, vol. 15, (no. 3), pp. 2022-2032
    Article

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