Nicola Marzari (N Marzari)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 59

Top Topics

Machine Learning

Walled Carbon Nanotubes

Molecular Dynamics

Top Venues

npj computational materials

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Chiara Cignarella, Davide Campi, Nicola Marzari
Searching for the Thinnest Metallic Wire. ACS nano (2024)
Nicéphore Bonnet, Nicola Marzari
Solvation Free Energies from Machine Learning Molecular Dynamics. Journal of chemical theory and computation 20 (11) (2024)
Xia Liu, Berke Erbas, Ana Conde-Rubio, Norma Rivano, Zhenyu Wang, Jin Jiang, Siiri Bienz, Naresh Kumar, Thibault Sohier, Marcos Penedo, Mitali Banerjee, Georg Ernest Fantner, Renato Zenobi, Nicola Marzari, Alberto Ciarrocchi, Giovanni Boero, Juergen Brugger
Deterministic grayscale nanotopography to engineer mobilities in strained MoS 2 FETs. Nature communications 15 (1) (2024)
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
Orbital-Resolved DFT +U for Molecules and Solids. Journal of chemical theory and computation 20 (11) (2024)
Louis Ponet, Enrico Di Lucente, Nicola Marzari
The energy landscape of magnetic materials. npj computational materials 10 (1) (2024)
Peter Kraus, Edan Bainglass, Francisco F Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi
A bridge between trust and control: computational workflows meet automated battery cycling. Journal of materials chemistry. A 12 (18) (2024)
Louis Ponet, Enrico Di Lucente, Nicola Marzari
The energy landscape of magnetic materials. npj computational materials 10 (1) (2024)
Peter Kraus, Edan Bainglass, Francisco F Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi
A bridge between trust and control: computational workflows meet automated battery cycling. Journal of materials chemistry. A 12 (18) (2024)
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
Orbital-Resolved DFT +U for Molecules and Solids. Journal of chemical theory and computation 20 (11) (2024)
Yuxi Chen, Dongyue Liang, Elizabeth M Y Lee, Sokseiha Muy, Maxime Guillaume, Marc-David Braida, Antoine A Emery, Nicola Marzari, Juan J de Pablo
Ion Transport at Polymer-Argyrodite Interfaces. ACS applied materials & interfaces (2024)
Nicéphore Bonnet, Nicola Marzari
Solvation Free Energies from Machine Learning Molecular Dynamics. Journal of chemical theory and computation 20 (11) (2024)
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
Orbital-Resolved DFT +U for Molecules and Solids. Journal of chemical theory and computation 20 (11) (2024)
Xia Liu, Berke Erbas, Ana Conde-Rubio, Norma Rivano, Zhenyu Wang, Jin Jiang, Siiri Bienz, Naresh Kumar, Thibault Sohier, Marcos Penedo, Mitali Banerjee, Georg Ernest Fantner, Renato Zenobi, Nicola Marzari, Alberto Ciarrocchi, Giovanni Boero, Juergen Brugger
Deterministic grayscale nanotopography to engineer mobilities in strained MoS 2 FETs. Nature communications 15 (1) (2024)
Nicéphore Bonnet, Nicola Marzari
Solvation Free Energies from Machine Learning Molecular Dynamics. Journal of chemical theory and computation (2024)
Matthew L Evans, Johan Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F T Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A L Marques, Nicola Marzari, Andrew J Morris, Shyue Ping Ong, Modesto Orozco, Kristin Aslaug Persson, Kristian Sommer Thygesen, Christopher M Wolverton, Markus Scheidgen, Cormac Toher, Gareth J Conduit, Giovanni Pizzi, Saulius Gražulis, Gian Marco Rignanese, Rickard Armiento
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital discovery 3 (8) (2024)
Nicéphore Bonnet, Nicola Marzari
Solvation Free Energies from Machine Learning Molecular Dynamics. Journal of chemical theory and computation 20 (11) (2024)
Elena Gazzarrini, Rose Kathleen Cersonsky, Marnik Bercx, Carl S Adorf, Nicola Marzari
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds. npj computational materials 10 (1) (2024)
Matthew L Evans, Johan Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F T Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A L Marques, Nicola Marzari, Andrew J Morris, Shyue Ping Ong, Modesto Orozco, Kristin Aslaug Persson, Kristian Sommer Thygesen, Christopher M Wolverton, Markus Scheidgen, Cormac Toher, Gareth J Conduit, Giovanni Pizzi, Saulius Gražulis, Gian Marco Rignanese, Rickard Armiento
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital discovery 3 (8) (2024)
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
Orbital-Resolved DFT +U for Molecules and Solids. Journal of chemical theory and computation (2024)
Chiara Cignarella, Davide Campi, Nicola Marzari
Searching for the Thinnest Metallic Wire. ACS nano 18 (25) (2024)
Xia Liu, Berke Erbas, Ana Conde-Rubio, Norma Rivano, Zhenyu Wang, Jin Jiang, Siiri Bienz, Naresh Kumar, Thibault Sohier, Marcos Penedo, Mitali Banerjee, Georg Ernest Fantner, Renato Zenobi, Nicola Marzari, Alberto Ciarrocchi, Giovanni Boero, Juergen Brugger
Deterministic grayscale nanotopography to engineer mobilities in strained MoS 2 FETs. Nature communications 15 (1) (2024)
Elena Gazzarrini, Rose Kathleen Cersonsky, Marnik Bercx, Carl S Adorf, Nicola Marzari
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds. npj computational materials 10 (1) (2024)
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj computational materials 9 (1) (2023)
Iurii Timrov, Michele Kotiuga, Nicola Marzari
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials. Physical chemistry chemical physics : PCCP (2023)
Norma Rivano, Nicola Marzari, Thibault Sohier
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj computational materials 9 (1) (2023)
Lorenzo Monacelli, Nicola Marzari
First-Principles Thermodynamics of CsSnI 3 . Chemistry of materials : a publication of the American Chemical Society 35 (4) (2023)
Giuliana Materzanini, Tommaso Chiarotti, Nicola Marzari
Solids that are also liquids: elastic tensors of superionic materials. npj computational materials 9 (1) (2023)
Florian Margot, Simone Lisi, Irène Cucchi, Edoardo Cappelli, Andrew Hunter, Ignacio Gutiérrez-Lezama, KeYuan Ma, Fabian von Rohr, Christophe Berthod, Francesco Petocchi, Samuel Poncé, Nicola Marzari, Marco Gibertini, Anna Tamai, Alberto F Morpurgo, Felix Baumberger
Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES. Nano letters (2023)
Edward B Linscott, Nicola Colonna, Riccardo De Gennaro, Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti, Ismaila Dabo, Nicola Marzari
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals. Journal of chemical theory and computation (2023)
Iurii Timrov, Michele Kotiuga, Nicola Marzari
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials. Physical chemistry chemical physics : PCCP (2023)
Davide Campi, Nicolas Mounet, Marco Gibertini, Giovanni Pizzi, Nicola Marzari
Expansion of the Materials Cloud 2D Database. ACS nano (2023)
Giuliana Materzanini, Tommaso Chiarotti, Nicola Marzari
Solids that are also liquids: elastic tensors of superionic materials. npj computational materials 9 (1) (2023)
Mohammad Tohidi Vahdat, Shaoxian Li, Shiqi Huang, Luc Bondaz, Nicéphore Bonnet, Kuang-Jung Hsu, Nicola Marzari, Kumar Varoon Agrawal
Mechanistic Insights on Functionalization of Graphene with Ozone. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (45) (2023)
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj computational materials 9 (1) (2023)
Norma Rivano, Nicola Marzari, Thibault Sohier
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj computational materials 9 (1) (2023)
Lorenzo Monacelli, Nicola Marzari
First-Principles Thermodynamics of CsSnI 3 . Chemistry of materials : a publication of the American Chemical Society 35 (4) (2023)
Manuel Dos Santos Dias, N Biniskos, Flaviano José Dos Santos, Karin Schmalzl, J Persson, Frédéric Bourdarot, Nicola Marzari, Stefan Blügel, Thomas Brückel, Samir Lounis
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn 5 Ge 3 . Nature communications 14 (1) (2023)
Yannick Schubert, Nicola Marzari, Edward B Linscott
Testing Koopmans spectral functionals on the analytically solvable Hooke's atom. The Journal of chemical physics 158 (14) (2023)
Michele Simoncelli, Francesco Mauri, Nicola Marzari
Thermal conductivity of glasses: first-principles theory and applications. npj computational materials 9 (1) (2023)
Michele Simoncelli, Francesco Mauri, Nicola Marzari
Thermal conductivity of glasses: first-principles theory and applications. npj computational materials 9 (1) (2023)
Serhii Polishchuk, Michele Puppin, Alberto Crepaldi, Gianmarco Gatti, Dmitry N Dirin, Olga Nazarenko, Nicola Colonna, Nicola Marzari, Maksym V Kovalenko, Marco Grioni, Majed Chergui
Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr 3 Perovskite. Nano letters 22 (3) (2022)
Shaoxian Li, Mohammad Tohidi Vahdat, Shiqi Huang, Kuang-Jung Hsu, Mojtaba Rezaei, Mounir Mensi, Nicola Marzari, Kumar Varoon Agrawal
Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy. JACS Au 2 (3) (2022)
Nicola Colonna, Riccardo De Gennaro, Edward B Linscott, Nicola Marzari
Koopmans Spectral Functionals in Periodic Boundary Conditions. Journal of chemical theory and computation 18 (9) (2022)
Evgeni S Penev, Nicola Marzari, Boris I Yakobson
Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties. ACS nano 15 (4) (2021)
Rong Zhang, Antimo Marrazzo, Matthieu Jean Verstraete, Nicola Marzari, Thibault Daniel Pierre Sohier
Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO. Nano letters 21 (18) (2021)
Davide Campi, Simran Kumari, Nicola Marzari
Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W2N3. Nano letters 21 (8) (2021)
Nicola Marzari, Andrea Ferretti, Christopher M Wolverton
Electronic-structure methods for materials design. Nature materials 20 (6) (2021)
Casper W Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J Conduit, Shyam S Dwaraknath, Matthew L Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Süleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J Morris, Arash A Mostofi, Kristin A Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
OPTIMADE, an API for exchanging materials data. Scientific data 8 (1) (2021)
Giovanni Pizzi, Silvia Milana, Andrea C Ferrari, Nicola Marzari, Marco Gibertini
Shear and Breathing Modes of Layered Materials. ACS nano (2021)
Gennady Cherkashinin, Robert Eilhardt, Silvia Nappini, Matteo Cococcioni, Igor Píš, Simone Dal Zilio, Federica Bondino, Nicola Marzari, Elena Magnano, Lambert Alff
Energy Level Alignment at the Cobalt Phosphate/Electrolyte Interface: Intrinsic Stability vs Interfacial Chemical Reactions in 5 V Lithium Ion Batteries. ACS applied materials & interfaces 14 (1) (2021)
James Moraes de Almeida, Ngoc Linh Nguyen, Nicola Colonna, Wei Chen, Caetano R Miranda, Alfredo Pasquarello, Nicola Marzari
Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of chemical theory and computation 17 (7) (2021)
Cedric Klinkert, Áron Szabó, Christian Stieger, Davide Campi, Nicola Marzari, Mathieu Luisier
2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope. ACS nano 14 (7) (2020)
Sebastiaan P Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V Yakutovich, Casper Welzel Andersen, Francisco F Ramirez, Carl S Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Scientific data 7 (1) (2020)
Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P Huber, Spyros Zoupanos, Carl S Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Materials Cloud, a platform for open computational science. Scientific data 7 (1) (2020)
Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Relative Abundance of [Formula: see text] Topological Order in Exfoliable Two-Dimensional Insulators. Nano letters 19 (12) (2019)
Nicolas Georg Hörmann, Oliviero Andreussi, Nicola Marzari
Grand canonical simulations of electrochemical interfaces in implicit solvation models. The Journal of chemical physics 150 (4) (2019)
Claudia Backes, Davide Campi, Beata M Szydlowska, Kevin Synnatschke, Ezgi Ojala, Farnia Rashvand, Andrew Harvey, Aideen Griffin, Zdeněk Sofer, Nicola Marzari, Jonathan N Coleman, David D O'Regan
Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets. ACS nano 13 (6) (2019)
Francesco Nattino, Céline Dupont, Nicola Marzari, Oliviero Andreussi
Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations. Journal of chemical theory and computation 15 (11) (2019)
Francesco Nattino, Matthew Truscott, Nicola Marzari, Oliviero Andreussi
Continuum models of the electrochemical diffuse layer in electronic-structure calculations. The Journal of chemical physics 150 (4) (2019)