Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials von Ouyang, Wengen, Mandelli, Davide, Urbakh, Michael, Hod, Oded

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Robust microscale superlubricity in graphite/hexagonal boron nitride layered heterojunctions von Song, Yiming, Mandelli, Davide, Hod, Oded, Urbakh, Michael, Ma, Ming, Zheng, Quanshui

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Negative Friction Coefficients in Superlubric Graphite-Hexagonal Boron Nitride Heterojunctions von Mandelli, Davide, Ouyang, Wengen, Hod, Oded, Urbakh, Michael

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Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects von Ouyang, Wengen, Azuri, Ido, Mandelli, Davide, Tkatchenko, Alexandre, Kronik, Leeor, Urbakh, Michael, Hod, Oded

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Friction boosted by equilibrium misalignment of incommensurate two-dimensional colloid monolayers von Mandelli, Davide, Vanossi, Andrea, Manini, Nicola, Tosatti, Erio

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Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective von Ahmad, Katya, Rizzi, Andrea, Capelli, Riccardo, Mandelli, Davide, Lyu, Wenping, Carloni, Paolo

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Static friction scaling of physisorbed islands: the key is in the edge von Varini, Nicola, Vanossi, Andrea, Guerra, Roberto, Mandelli, Davide, Capozza, Rosario, Tosatti, Erio

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Superlubric-pinned transition in sliding incommensurate colloidal monolayers von Mandelli, Davide, Vanossi, Andrea, Invernizzi, Michele, Paronuzzi, Stella, Manini, Nicola, Tosatti, Erio

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MiMiC: A high-performance framework for multiscale molecular dynamics simulations von Antalík, Andrej, Levy, Andrea, Kvedaravičiūtė, Sonata, Johnson, Sophia K., Carrasco-Busturia, David, Raghavan, Bharath, Mouvet, François, Acocella, Angela, Das, Sambit, Gavini, Vikram, Mandelli, Davide, Ippoliti, Emiliano, Meloni, Simone, Carloni, Paolo, Rothlisberger, Ursula, Olsen, Jógvan Magnus Haugaard

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How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms von Rossetti, Giulia, Mandelli, Davide

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Friction of physisorbed nanotubes: rolling or sliding? von Mandelli, Davide, Guerra, Roberto

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Metadynamics of Paths von Mandelli, Davide, Hirshberg, Barak, Parrinello, Michele

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Finite-temperature phase diagram and critical point of the Aubry pinned-sliding transition in a two-dimensional monolayer von Mandelli, Davide, Vanossi, Andrea, Manini, Nicola, Tosatti, Erio

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Nanophysics: Microscopic friction emulators von Mandelli, Davide, Tosatti, Erio

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The Princess and the Nanoscale Pea: Long-Range Penetration of Surface Distortions into Layered Materials Stacks von Mandelli, Davide, Ouyang, Wengen, Urbakh, Michael, Hod, Oded

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Microscopic friction emulators von Mandelli, Davide, Tosatti, Erio

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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations von Raghavan, Bharath, Paulikat, Mirko, Ahmad, Katya, Callea, Lara, Rizzi, Andrea, Ippoliti, Emiliano, Mandelli, Davide, Bonati, Laura, De Vivo, Marco, Carloni, Paolo

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Kinetic and structural details of urease inactivation by thiuram disulphides von Mazzei, Luca, Paul, Arundhati, Cianci, Michele, Devodier, Marta, Mandelli, Davide, Carloni, Paolo, Ciurli, Stefano

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3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks von Malapally, Nitin, Bolnykh, Viacheslav, Suarez, Estela, Carloni, Paolo, Lippert, Thomas, Mandelli, Davide

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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations von Raghavan, Bharath, Schackert, Florian K., Levy, Andrea, Johnson, Sophia K., Ippoliti, Emiliano, Mandelli, Davide, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Carloni, Paolo

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