2025
| Title | Authors | Reference | Links |
|---|---|---|---|
| Electron-mediated anharmonicity and its role in the Raman spectrum of graphene | Nina Girotto Erhardt, Aloïs Castellano, J. P.Alvarinhas Batista, Raffaello Bianco, Ivor Lončarić, Matthieu J. Verstraete, Dino Novko | Npj Computational Materials 11, (2025) | DOI | arXiv |
| Anisotropic superconductivity in the quasi-one-dimensional superconductor V2Ga5 | G. Lamura, Daniel Tay, Rustem Khasanov, Paola Gentile, Chunqiang Xu, Xianglin Ke, Ifeanyi John Onuorah, Pietro Bonfà, Xiaofeng Xu, Toni Shiroka | Scientific Reports 15, (2025) | DOI |
| Laterally π-Extended Polyhelicenes | Hao Wu, Zijie Qiu, Guanzhao Wen, Antoine Hinaut, Koji Harano, Robert Graf, Deborah Prezzi, Lilian Estaque, Yuliang Tsai, Dieter Schollmeyer, Grégory Pieters, Elisa Molinari, Rémy Pawlak, Ernst M. Meyer, Koji Kimoto, Hai I. Wang, Mischa Bonn, Klaus Müllen, Akimitsu Narita | Journal Of The American Chemical Society 147, 43842 (2025) | DOI |
| Defects at play: Shaping the photophysics and photochemistry of ice | Marta Monti, Yu Jin, Gonzalo Díaz-Mirón, Arpan Kundu, Marco Govoni, Giulia A. Galli, Ali A. Hassanali | Proceedings Of The National Academy Of Sciences Of The United States Of America 122, (2025) | DOI | arXiv |
| Tribological Properties of Diamond–Silica Interfaces: Effects of surface termination, orientation and boron doping | Stefanos Giaremis, Huong Ta Thi Thuy, Mauro Ferrario, Maria Clelia Righi | Diamond And Related Materials 159, 112726 (2025) | DOI |
| Uncertainty in the era of machine learning for atomistic modeling | Federico Grasselli, Sanggyu Chong, Venkat Kapil, Silvia Bonfanti, Kevin Rossi | Digital Discovery 4, 2654 (2025) | DOI | arXiv |
| Impact of Mg Doping on Structural, Morphological and Thermoelectric Properties of SnO2 Nanoparticles: A Combined Experimental-Theoretical Investigation | Muhammad Isram, Matteo Barduzzi, V. Demontis, Daniele Goldoni, Pino D’Amico, Luigi Rovati, Alberto Vomiero, Alice Ruini, Francesco Rossella | Molecules 30, 4135 (2025) | DOI |
| Unveiling the Molecular Structures and Interactions in Boronic Acid Functionalized Aniline Oligomers for Application in Self-Healing Battery Electrodes | Michele Aparecida Salvador, Rita Maji, Elena Degoli, Alice Ruini, Rita Magri | Journal Of Polymer Science 63, 3867 (2025) | DOI |
| Spin-orbit control of Dirac points and topological end states in inverted gap nanowires under a transverse electric field | Andrea Vezzosi, Andrea Bertoni, Marco Gibertini, Guido Goldoni | Physical Review B 112, (2025) | DOI |
| Machine Learning Model for Efficient Nonthermal Tuning of the Charge Density Wave in Monolayer NbSe2 | Luka Benić, Federico Grasselli, Chiheb Ben Mahmoud, Dino Novko, Ivor Lončarić | Journal Of Chemical Theory And Computation 21, 8130 (2025) | DOI |
| Advances in Quantum Defect Embedding Theory | Siyuan Chen, Victor Wen Zhe Yu, Yu Jin, Marco Govoni, Giulia A. Galli | Journal Of Chemical Theory And Computation 21, 7797 (2025) | DOI | arXiv |
| Accelerating Data Set Population for Training Machine Learning Potentials with Automated System Generation and Strategic Sampling | Alberto Pacini, Mauro Ferrario, Maria Clelia Righi | Journal Of Chemical Theory And Computation 21, 7102 (2025) | DOI |
| First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation | Yu Jin, Jinsoo Park, Marquis M. McMillan, Daniel Donghyon Ohm, Corrie Barnes, Benjamin J. Pingault, Christopher Egerstrom, Benchen Huang, Marco Govoni, F. Joseph Heremans, David D. Awschalom, Giulia A. Galli | Physical Review Letters 135, (2025) | DOI | arXiv |
| Photoactivation of Color Centers Induced by CW Laser Irradiation in Ion-Implanted Diamond | V. Pugliese, E. Nieto Hernández, Emilio Corte, Marco Govoni, Sviatoslav Ditalia Tchernij, Paolo Olivero, Jacopo Forneris | Acs Photonics 12, 3803 (2025) | DOI |
| Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange | Victor Wen Zhe Yu, Marco Govoni | Journal Of Chemical Physics 163, (2025) | DOI | arXiv |
| MaX – Materials design at the exascale – a EuroHPC Centre of Excellence: Recent selected results: Invited Paper | Lubomír Říha, Ada Bohm, Ondřej Vysocký, Filip Vaverka, E. Boella, Daniele Gregori, Mattia Paladino, Pietro Davide Delugas, Oscar Baseggio, Stefano Baroni, Francesco Andreucci, Kaveh Haghighi Mood, Andreas Herten, Gregor Michalicek, Daniel Wortmann, Stefan Blügel, P. Ordejon, Federico N. Pedron, Julio Gutierrez Moreno, Rogeli Grima Torres, Fabio Affinito, Mariella Ippolito, Paolo Giannozzi, Luigi Genovese, Fabrizio Ferrari-Ruffino, Ivan Carnimeo, Marc Sergent, Erwan Raffin, Ivan Girotto, Alberto García, Jan Jona Javorsek, Barbara Krašovec, Alja Prah, Sebastien Strban, Augustin Degomme, Cristiano Malica, Lorenzo Bastonero, Nicola Marzari, Nicola Spallanzani, Daniele Varsano, Andrea Ferretti, Elisa Molinari | 2, 150 (2025) | DOI |
| Roadmap on quantum magnetic materials | Antonija Grubišić-Čabo, Marcos H.D. Guimarães, Dmytro V. Afanasiev, Jose H. Garcia Aguilar, Irene Aguilera, Mazhar Nawaz Ali, Semonti Bhattacharyya, Yaroslav M. Blanter, Rixt Bosma, Zhiyuan Cheng, Zhiying Dan, Saroj Prasad Dash, Joaquín Medina Dueñas, Joaquín Fernández-Rossier, Marco Gibertini, Sergii Grytsiuk, Maurits J.A. Houmes, Anna A. Isaeva, Chrystalla Knekna, Arnold H. Kole, Samer Kurdi, Jose Luis Lado, Samuel Mañas-Valero, Joao Marcelo J. Lopes, Damiano Marian, Mengxing Na, Falk Pabst, Sergio Barquero Pierantoni, M. E.Y. Regout, Riccardo Reho, Malte Rösner, David Sanz, Toeno van der Sar, Jagoda Slawinska, Matthieu J. Verstraete, Muhammad Waseem, Herre Sjoerd Jan van der Zant, Zeila Zanolli, David Soriano | 2d Materials 12, 031501 (2025) | DOI | arXiv |
| Probing additives for green lubricants with the aid of machine learning molecular dynamics: The case of gallate molecules for aqueous solutions | Huong Thi Thuy Ta, Mauro Ferrario, Sophie Loehlé, Maria Clelia Righi | Applied Surface Science 695, 162836 (2025) | DOI |
| Electronic structure calculations for muon spectroscopy | Stephen J. Blundell, Miki Bonacci, Pietro Bonfà, Roberto De Renzi, Benjamin M. Huddart, Tom Lancaster, Leandro M. Liborio, Ifeanyi John Onuorah, Giovanni Pizzi, Francis Laurence Pratt, John M. Wilkinson | Electronic Structure 7, 023001 (2025) | DOI |
| Reducing friction and wear with alkyl gallate additives in water-based lubricants | Yun Long, Jean Michel Martin, Frédéric Dubreuil, Benoît Thiébaut, Sophie Loehlé, Huong Thi Thuy Ta, Mauro Ferrario, Maria Clelia Righi, Maria Isabel de Barros-Bouchet | Materials Today Nano 30, 100629 (2025) | DOI |
| Understanding the Irreversible Lithium Loss in Silicon Anodes Using Multi-edge X-ray Scattering Analysis | Michael Alejandro Hernández-Bertrán, Diana Zapata-Dominguez, Christopher L. Berhaut, Samuel K.Z. Tardif, Alessandro Longo, Christoph J. Sahle, Chiara Cavallari, Emmanuelle de Clermont Gallerande, Ivan Marri, Nathalie C. Herlin-Boime, Elisa Molinari, Stéphanie Pouget, Deborah Prezzi, Sandrine Lyonnard | Chemistry Of Materials 37, 3648 (2025) | DOI | arXiv |
| Magnetic transparent conductors for spintronic applications | Pino D’Amico, Alessandra Catellani, Alice Ruini, Stefano Curtarolo, Marco Fornari, Marco Buongiorno-Nardelli, Arrigo Calzolari | Acta Materialia 289, 120850 (2025) | DOI | arXiv |
| Dielectric-dependent range-separated hybrid functional calculations for metal oxides | Jiawei Zhan, Marco Govoni, Giulia A. Galli | Physical Review Materials 9, (2025) | DOI | arXiv |
| Switching on and off the spin polarization of the conduction band in antiferromagnetic bilayer transistors | Fengrui Yao, Menghan Liao, Marco Gibertini, Cheolyeon Cheon, Xiaohanwen Lin, Fan Wu, Kenji Watanabe, Takashi Taniguchi, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | Nature Nanotechnology 20, 609 (2025) | DOI | arXiv |
| Broken symmetry solutions in one-dimensional lattice models via many-body perturbation theory | Matteo Quinzi, Tommaso Chiarotti, Marco Gibertini, Andrea Ferretti | Physical Review B 111, (2025) | DOI | arXiv |
| Lattice thermal conductivity in the anharmonic overdamped regime | Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco, Ivana Savić, Ion Errea | Physical Review B 111, (2025) | DOI | arXiv |
| A NEMD approach to the melt-front evolution under gravity | Mauro Ferrario, Giovanni Ciccotti, D. Mansutti, Antonio DiCarlo | Journal Of Chemical Physics 162, (2025) | DOI |
| Transport coefficients from equilibrium molecular dynamics | Paolo Pegolo, Enrico Drigo, Federico Grasselli, Stefano Baroni | Journal Of Chemical Physics 162, (2025) | DOI |
| InP/GaSb core-shell nanowires: A novel hole-based platform with strong spin-orbit coupling for full-shell hybrid devices | Andrea Vezzosi, Carlos Payá, Paweł Jerzy Wójcik, Andrea Bertoni, Guido Goldoni, Elsa Prada, Samuel D. Escribano | Scipost Physics 18, (2025) | DOI | arXiv |
| Automated computational workflows for muon spin spectroscopy | Ifeanyi John Onuorah, Miki Bonacci, Muhammad Maikudi Isah, Marcello Mazzani, Roberto De Renzi, Giovanni Pizzi, Pietro Bonfà | Digital Discovery 4, 523 (2025) | DOI | arXiv |
| Pressure-tuned many-body phases through Γ-K valleytronics in moiré bilayer WSe2 | Marta Brzezińska, Sergii Grytsiuk, Malte Rösner, Marco Gibertini, Louk Rademaker | 2d Materials 12, 015003 (2025) | DOI |
| Adaptive energy reference for machine-learning models of the electronic density of states | Weibin How, Sanggyu Chong, Federico Grasselli, Kevin K. Huguenin-Dumittan, Michele Ceriotti | Physical Review Materials 9, (2025) | DOI | arXiv |
| Listening to a phase transition: Acoustic probing of the martensitic transition | Carlo Andrea Rozzi, Annamaria Lisotti, Guido Goldoni, Valentina D. De Renzi | Nuovo Cimento Della Societa Italiana Di Fisica C 48, (2025) | DOI |
| Narrow gap carbon nanotubes as candidate excitonic insulators | Giacomo Sesti, Daniele Varsano, Elisa Molinari, Massimo Rontani | Nuovo Cimento Della Societa Italiana Di Fisica C 48, (2025) | DOI |
| Quantum Security Mechanisms for Defense Applications | Joan Bas, Marta Irene García-Cid, Francisco Sánchez, K. Wrona, Joanna Śliwa, Federico Grasselli, Kadir Durak, M. Krelina, Armando N. Pinto, Nuno A. Silva, Marco Piani | Lecture Notes In Computer Science 15995 LNCS, 108 (2025) | DOI |
| Unconventional gate-induced superconductivity in transition-metal dichalcogenides | Thibault Sohier, Marco Gibertini, Ivar Martin, Alberto F. Morpurgo | Physical Review Research 7, (2025) | DOI | arXiv |
2024
| Title | Authors | Reference | Links |
|---|---|---|---|
| GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems | Victor Wen Zhe Yu, Yu Jin, Giulia A. Galli, Marco Govoni | Journal Of Chemical Theory And Computation 20, 10899 (2024) | DOI | arXiv |
| Moiré magnetism in CrBr3 multilayers emerging from differential strain | Fengrui Yao, Dario Rossi, Ivo A. Gabrovski, Volodymyr Multian, Nelson N. Hua, Kenji Watanabe, Takashi Taniguchi, Marco Gibertini, Ignacio Gutiérrez-Lezama, Louk Rademaker, Alberto F. Morpurgo | Nature Communications 15, (2024) | DOI |
| A prediction rigidity formalism for low-cost uncertainties in trained neural networks | Filippo Bigi, Sanggyu Chong, Michele Ceriotti, Federico Grasselli | Machine Learning: Science And Technology 5, 045018 (2024) | DOI | arXiv |
| Depth-dependent study of time-reversal symmetry-breaking in the kagome superconductor AV3Sb5 | Jennifer Nadine Graham, Charles Hillis Mielke, Debarchan Das, Tommaso Morresi, Vahid Sazgari, Andreas Suter, Thomas Prokscha, Hanbin Deng, Rustem I. Khasanov, Stephen D. Wilson, Andrea Capa Salinas, Maria Inês Mendes Martins, Yigui Zhong, Kozo Okazaki, Zhiwei Wang, M. Zahid Hasan, Mark H. Fischer, Titus Neupert, Jiaxin Yin, Samuele Sanna, Hubertus Luetkens, Zaher Salman, Pietro Bonfà, Zurab Guguchia | Nature Communications 15, (2024) | DOI |
| Large impact of phonon lineshapes on the superconductivity of solid hydrogen | Đorđe Dangić, Lorenzo Monacelli, Raffaello Bianco, Francesco Mauri, Ion Errea | Communications Physics 7, (2024) | DOI | arXiv |
| The seventh blind test of crystal structure prediction: structure ranking methods | Lily M. Hunnisett, Nicholas F. Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Elboshra Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John Edward Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J.O. Beran, Rajni Miglani Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris Elfriede Braun, Patrick W.V. Butler, Joseph Cadden, Stephen A.R. Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah Melanie Clarke, Simon J. Coles, Cameron J. Cook, Richard Ian Cooper, Thomas A. Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio G. DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark Robert James Elsegood, Dzmitry S. Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Gotô, Chandler S. Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John H.E. Hone, Richard S. Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam C. Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, Robert Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari Shankar Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus Aurelius Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-De-La-Roza, Sean R. Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J.A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta Joan Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank J. Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Łukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman I. Zubatyuk, Jason C. Cole | Acta Crystallographica Section B: Structural Science, Crystal Engineering And Materials 80, 548 (2024) | DOI |
| Superlubricity from mechanochemically activated aromatic molecules of natural origin: A new concept for green lubrication | Yun Long, Alberto Pacini, Mauro Ferrario, Nam van Tran, Stefan Peeters, Benoît Thiébaut, Sophie Loehlé, Jean Michel Martin, Maria Clelia Righi, Maria Isabel de Barros-Bouchet | Carbon 228, 119365 (2024) | DOI |
| Prediction rigidities for data-driven chemistry | Sanggyu Chong, Filippo Bigi, Federico Grasselli, Philip Loche, Matthias Kellner, Michele Ceriotti | Faraday Discussions 256, 322 (2024) | DOI | arXiv |
| Unraveling the magnetic ground state in the alkali-metal lanthanide oxide Na2Pr O3 | Ifeanyi John Onuorah, Jonathan Frassineti, Qiaochu Wang, Muhammad Maikudi Isah, Pietro Bonfà, Jeffrey G. Rau, Jose A. Rodriguez-Rivera, Alexander I. Kolesnikov, Vesna F. Mitrović, Samuele Sanna, Kemp W. Plumb | Physical Review B 110, (2024) | DOI |
| Non-trivial quantum geometry and the strength of electron–phonon coupling | Jiabin Yu, Christopher J. Ciccarino, Raffaello Bianco, Ion Errea, Prineha Narang, Bogdan Andrei Bernevig | Nature Physics 20, 1262 (2024) | DOI |
| Insights into the stability and reactivity of lithiated Si-binder interfaces for next generation lithium-ion batteries | Rita Maji, Michele Aparecida Salvador, Alice Ruini, Rita Magri, Omer Suat Taskin, Neslihan Yuca, Elena Degoli | Journal Of Power Sources 610, 234705 (2024) | DOI |
| Going Beyond the GW Approximation Using the Time-Dependent Hartree-Fock Vertex | Simone Vacondio, Daniele Varsano, Alice Ruini, Andrea Ferretti | Journal Of Chemical Theory And Computation 20, 4718 (2024) | DOI |
| Advancing tribological simulations of carbon-based lubricants with active learning and machine learning molecular dynamics | Alberto Pacini, Mauro Ferrario, Sophie Loehlé, Maria Clelia Righi | European Physical Journal Plus 139, (2024) | DOI |
| Thermal conductivity of Li3PS4 solid electrolytes with ab initio accuracy | Davide Tisi, Federico Grasselli, Lorenzo Gigli, Michele Ceriotti | Physical Review Materials 8, (2024) | DOI |
| Initial stages of growth and electronic properties of epitaxial SrF2 thin films on Ag(1 1 1) | Mauro Borghi, Andrea Mescola, Guido Paolicelli, Monica Montecchi, Sergio D’Addato, Simone Vacondio, Luca Bursi, Alice Ruini, Bryan P. Doyle, Tibor Grasser, Luca Pasquali | Applied Surface Science 656, 159724 (2024) | DOI |
| Ab initio informed machine learning potential for tribochemistry and mechanochemistry: Application for eco–friendly gallate lubricant additive | Huong Thi Thuy Ta, Mauro Ferrario, Sophie Loehlé, Maria Clelia Righi | Computational Materials Today 1, 100005 (2024) | DOI |
| Partially deorbitalized meta-GGA | Pietro Bonfà, Sangeeta Sharma, John Kay Dewhurst | Computational Materials Today 1, 100002 (2024) | DOI | arXiv |
| Vibronic Coupling Drives the Ultrafast Internal Conversion in a Functionalized Free-Base Porphyrin | Vasilis Petropoulos, Pavel S. Rukin, Frank Quintela, Mattia Russo, Luca Moretti, Ana L. Moore, Thomas A. Moore, David M. Krämer, Deborah Prezzi, Gregory D. Scholes, Elisa Molinari, Giulio N. Cerullo, Filippo Troiani, Carlo Andrea Rozzi, Margherita Maiuri | Journal Of Physical Chemistry Letters 15, 4461 (2024) | DOI |
| Self-Trapped Excitons in Metal-Halide Perovskites Investigated by Time-Dependent Density Functional Theory | Yu Jin, Mariami Rusishvili, Marco Govoni, Giulia A. Galli | Journal Of Physical Chemistry Letters 15, 3229 (2024) | DOI | arXiv |
| Enhancement and anisotropy of electron Landé factor due to spin-orbit interaction in semiconductor nanowires | Julian Czarnecki, Andrea Bertoni, Guido Goldoni, Paweł Jerzy Wójcik | Physical Review B 109, (2024) | DOI |
| Mechanism of Charge Transport in Lithium Thiophosphate | Lorenzo Gigli, Davide Tisi, Federico Grasselli, Michele Ceriotti | Chemistry Of Materials 36, 1482 (2024) | DOI | arXiv |
| Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide | Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang, Iurii Timrov, Lorenzo Monacelli, Chennan Wang, Xiao Sun, Oleg Petracic, Giovanni Pizzi, Nicola Marzari, Stephen J. Blundell, Roberto De Renzi | Physical Review Letters 132, (2024) | DOI | arXiv |
| Spin-Resolved Magneto-Tunneling and Giant Anisotropic g-Factor in Broken Gap InAs-GaSb Core-Shell Nanowires | Vito Clericò, Paweł Jerzy Wójcik, Andrea Vezzosi, Mirko Rocci, V. Demontis, Valentina Zannier, Álvaro Díaz-Fernández, Elena Díaz, Vittorio Bellani, F. Domínguez-Adame, Enrique Diez, Lucia Sorba, Andrea Bertoni, Guido Goldoni, Francesco Rossella | Nano Letters 24, 790 (2024) | DOI |
| Electronic structure and lattice dynamics of 1T-VSe2: Origin of the three-dimensional charge density wave | Josu Diego, David Subires, Ayman H. Said, Daniel A. Chaney, A. N. Korshunov, Gastón L. Garbarino, Florian K. Diekmann, S. K. Mahatha, Victor Pardo, John M. Wilkinson, Jamess S. Lord, Joerg Strempfer, Pablo J.Bereciartua Perez, Sonia Francoual, Catalin Popescu, Massimo Tallarida, Ji Dai, Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Alexeï A. Bosak, Francesco Mauri, Kai Rossnagel, Adolfo Otero Otero Fumega, Ion Errea, Santiago Blanco-Canosa | Physical Review B 109, (2024) | DOI |
| In Operando Formation of Layered Materials for Friction Reduction | Mauro Ferrario, Maria Clelia Righi | Nanoscience And Technology Part F3377, 299 (2024) | DOI |
| Thermal transport of glasses via machine learning driven simulations | Paolo Pegolo, Federico Grasselli | Frontiers In Materials 11, (2024) | DOI | arXiv |
| Influence of magnetism on vertical hopping transport in CrSBr | Xiaohanwen Lin, Fan Wu, Sara A. López-Paz, Fabian O. von Rohr, Marco Gibertini, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | Physical Review Research 6, (2024) | DOI | arXiv |
| On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3 | Fatemeh Haddadi, E. B. Linscott, Iurii Timrov, Nicola Marzari, Marco Gibertini | Physical Review Materials 8, (2024) | DOI |
2023
| Title | Authors | Reference | Links |
|---|---|---|---|
| Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory | Yu Jin, Victor Wen Zhe Yu, Marco Govoni, Andrew C. Xu, Giulia A. Galli | Journal Of Chemical Theory And Computation 19, 8689 (2023) | DOI | arXiv |
| Author Correction: Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers (Nature Communications, (2023), 14, 1, (4969), 10.1038/s41467-023-40723-x) | Fengrui Yao, Volodymyr Multian, Zhe Wang, Nicolas Ubrig, Jérémie Teyssier, Fan Wu, Enrico Giannini, Marco Gibertini, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | Nature Communications 14, (2023) | DOI |
| Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr3 multilayers | Fengrui Yao, Volodymyr Multian, Zhe Wang, Nicolas Ubrig, Jérémie Teyssier, Fan Wu, Enrico Giannini, Marco Gibertini, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | Nature Communications 14, (2023) | DOI |
| Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows | Miki Bonacci, Junfeng Qiao, Nicola Spallanzani, Antimo Marrazzo, Giovanni Pizzi, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Deborah Prezzi | Npj Computational Materials 9, (2023) | DOI | arXiv |
| Robustness of Local Predictions in Atomistic Machine Learning Models | Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud, Joe D. Morrow, Volker L. Deringer, Michele Ceriotti | Journal Of Chemical Theory And Computation 19, 8020 (2023) | DOI | arXiv |
| Distinguishing Different Stackings in Layered Materials via Luminescence Spectroscopy | Matteo Zanfrognini, Alexandre Plaud, Ingrid Stenger, Frédéric Fossard, Lorenzo Sponza, Léonard Schué, Fulvio Paleari, Elisa Molinari, Daniele Varsano, Ludger Wirtz, François Ducastelle, Annick Loiseau, Julien Barjon | Physical Review Letters 131, (2023) | DOI | arXiv |
| Measuring thermal conductivity of nanostructures with the 3ω method: the need for finite element modeling | Lorenzo Peri, Domenic Prete, V. Demontis, Elena Degoli, Alice Ruini, Rita Magri, Francesco Rossella | Nanotechnology 34, 435403 (2023) | DOI |
| Magnetism-Induced Band-Edge Shift as the Mechanism for Magnetoconductance in CrPS4 Transistors | Fan Wu, Marco Gibertini, Kenji Watanabe, Takashi Taniguchi, Ignacio Gutiérrez-Lezama, Nicolas Ubrig, Alberto F. Morpurgo | Nano Letters 23, 8140 (2023) | DOI |
| Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange | Jiawei Zhan, Marco Govoni, Giulia A. Galli | Journal Of Chemical Theory And Computation 19, 5851 (2023) | DOI | arXiv |
| Self-interaction and transport of solvated electrons in molten salts | Paolo Pegolo, Stefano Baroni, Federico Grasselli | Journal Of Chemical Physics 159, (2023) | DOI | arXiv |
| Roadmap on electronic structure codes in the exascale era | Vikram Gavini, Stefano Baroni, Volker W. Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Davide Delugas, Mehmet Dogan, Claudia Draxl, Giulia A. Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier C. Gonze, Marco Govoni, François Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kühne, Kaihsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John Ernest Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schütt, P. Suryanarayana, Marc Torrent, L. Truflandier, Theresa L. Windus, Qimen Xu, Victor Wen Zhe Yu, Danny Milian Perez | Modelling And Simulation In Materials Science And Engineering 31, 063301 (2023) | DOI | arXiv |
| Dielectric response and excitations of hydrogenated free-standing graphene | M. Grazia Betti, Dario Marchiani, Andrea Tonelli, Marco Sbroscia, Elena Blundo, Marta De Luca, Antonio Polimeni, Riccardo Frisenda, Carlo Mariani, Samuel Jeong, Yoshikazu Ito, Nicola Cavani, Roberto Biagi, Peter N.O. Gillespie, Michael Alejandro Hernández-Bertrán, Miki Bonacci, Elisa Molinari, Valentina D. De Renzi, Deborah Prezzi | Carbon Trends 12, 100274 (2023) | DOI |
| Prediction of aqueous solubility of a strongly soluble solute from molecular simulation | James Carruthers, Mauro Ferrario, Jamshed Anwar | Journal Of Chemical Physics 159, (2023) | DOI |
| Gate-Controlled Magnetotransport and Electrostatic Modulation of Magnetism in 2D Magnetic Semiconductor CrPS4 | Fan Wu, Marco Gibertini, Kenji Watanabe, Takashi Taniguchi, Ignacio Gutiérrez-Lezama, Nicolas Ubrig, Alberto F. Morpurgo | Advanced Materials 35, (2023) | DOI |
| Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES | Florian Margot, Simone Lisi, Irène Cucchi, Edoardo Cappelli, Andrew Hunter, Ignacio Gutiérrez-Lezama, Keyuan Ma, Fabian O. von Rohr, Christophe Berthod, Francesco Petocchi, Samuel Poncé, Nicola Marzari, Marco Gibertini, Anna Tamai, Alberto F. Morpurgo, Felix Baumberger | Nano Letters 23, 6433 (2023) | DOI | arXiv |
| Expansion of the Materials Cloud 2D Database | Davide Campi, Nicolas Mounet, Marco Gibertini, Giovanni Pizzi, Nicola Marzari | Acs Nano 17, 11268 (2023) | DOI |
| Quenching of low-energy optical absorption in bilayer C3 N polytypes | Matteo Zanfrognini, Miki Bonacci, Fulvio Paleari, Elisa Molinari, Alice Ruini, Andrea Ferretti, Marilia Junqueira Junqueira Caldas, Daniele Varsano | Physical Review Materials 7, (2023) | DOI |
| Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions | Samuel Poncé, Miquel Royo, Marco Gibertini, Nicola Marzari, Massimiliano Stengel | Physical Review Letters 13, (2023) | DOI | arXiv |
| Efficient full frequency GW for metals using a multipole approach for the dielectric screening | Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, Claudia Cardoso | Physical Review B 107, (2023) | DOI | arXiv |
| Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials | Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, Marco Gibertini | Physical Review B 107, (2023) | DOI | arXiv |
| Anharmonic Exciton-Phonon Coupling in Metal-Organic Chalcogenides Hybrid Quantum Wells | Christoph W. Kastl, Pietro Bonfà, Lorenzo Maserati | Advanced Optical Materials 11, (2023) | DOI |
| Effect of a temperature gradient on the screening properties of ionic fluids | Andrea Grisafi, Federico Grasselli | Physical Review Materials 7, (2023) | DOI | arXiv |
| Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study | Francesca Benini, Nicolò Bassoli, Paolo Restuccia, Mauro Ferrario, Maria Clelia Righi | Molecules 28, 3570 (2023) | DOI |
| Structural and Dynamic Characterization of Li–Ionic Liquid Electrolyte Solutions for Application in Li-Ion Batteries: A Molecular Dynamics Approach | Michele Aparecida Salvador, Rita Maji, Francesco Rossella, Elena Degoli, Alice Ruini, Rita Magri | Batteries 9, 234 (2023) | DOI |
| A first-principles study of self-healing binders for next-generation Si-based lithium-ion batteries | Rita Maji, Michele Aparecida Salvador, Alice Ruini, Rita Magri, Elena Degoli | Materials Today Chemistry 29, 101474 (2023) | DOI |
| Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes | Benchen Huang, Nan Sheng, Marco Govoni, Giulia A. Galli | Journal Of Chemical Theory And Computation 19, 1487 (2023) | DOI | arXiv |
| Continuum mechanics from molecular dynamics via adiabatic time and length scale separation | Antonio DiCarlo, Sara Bonella, Mauro Ferrario, Giovanni Ciccotti | Letters In Mathematical Physics 113, (2023) | DOI |
| Adhesion, friction and tribochemical reactions at the diamond–silica interface | Michele Cutini, Gaia Forghieri, Mauro Ferrario, Maria Clelia Righi | Carbon 203, 601 (2023) | DOI | arXiv |
| Effect of uniaxial strain on the excitonic properties of monolayer C3 N: A symmetry-based analysis | Matteo Zanfrognini, Nicola Spallanzani, Miki Bonacci, Elisa Molinari, Alice Ruini, Marilia Junqueira Junqueira Caldas, Andrea Ferretti, Daniele Varsano | Physical Review B 107, (2023) | DOI |
| Mechanical Constraints in Molecular Dynamics Simulation | Giovanni Ciccotti, Mauro Ferrario, Raymond Kapral | 3, V3 (2023) | DOI |
| Quenching of the band gap of two-dimensional semiconductors with a perpendicular electric field | Daniil Domaretskiy, Marc Philippi, Marco Gibertini, Nicolas Ubrig, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | , 709 (2023) | DOI |
| Microscopic nature of the charge-density wave in the kagome superconductor RbV3Sb5 | Jonathan Frassineti, Pietro Bonfà, Giuseppe Allodi, Erick Garcia, Rong Cong, Brenden R. Ortiz, Stephen D. Wilson, Roberto De Renzi, Vesna F. Mitrović, Samuele Sanna | Physical Review Research 5, (2023) | DOI |
2022
| Title | Authors | Reference | Links |
|---|---|---|---|
| Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond | Yu Jin, Marco Govoni, Giulia A. Galli | Npj Computational Materials 8, (2022) | DOI | arXiv |
| Anomalous non-equilibrium response in black phosphorus to sub-gap mid-infrared excitation | Angela Montanaro, Francesca Giusti, Matteo Zanfrognini, Paola Di Pietro, Filippo Glerean, Giacomo Jarc, Enrico Maria Rigoni, Shahla Yasmin Mathengattil, Daniele Varsano, Massimo Rontani, Andrea Perucchi, Elisa Molinari, Daniele Fausti | Nature Communications 13, (2022) | DOI |
| Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions | Antimo Marrazzo, Marco Gibertini | Npj 2d Materials And Applications 6, (2022) | DOI | arXiv |
| Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations | Paolo Pegolo, Stefano Baroni, Federico Grasselli | Npj Computational Materials 8, (2022) | DOI |
| Computational Protocol to Evaluate Electron-Phonon Interactions Within Density Matrix Perturbation Theory | Han Yang, Marco Govoni, Arpan Kundu, Giulia A. Galli | Journal Of Chemical Theory And Computation 18, 6031 (2022) | DOI | arXiv |
| Topology, Oxidation States, and Charge Transport in Ionic Conductors | Paolo Pegolo, Stefano Baroni, Federico Grasselli | Annalen Der Physik 534, (2022) | DOI | arXiv |
| Quenching the bandgap of two-dimensional semiconductors with a perpendicular electric field | Daniil Domaretskiy, Marc Philippi, Marco Gibertini, Nicolas Ubrig, Ignacio Gutiérrez-Lezama, Alberto F. Morpurgo | Nature Nanotechnology 17, 1078 (2022) | DOI |
| Entanglement between Muon and I12 Nuclear Spins as a Probe of Charge Environment | Pietro Bonfà, Jonathan Frassineti, John M. Wilkinson, Giacomo Prando, Muhammad Maikudi Isah, Chennan Wang, Tiziana Spina, Boby Joseph, Vesna F. Mitrović, Roberto De Renzi, Stephen J. Blundell, Samuele Sanna | Physical Review Letters 129, (2022) | DOI |
| GPU Acceleration of Large-Scale Full-Frequency GW Calculations | Victor Wen Zhe Yu, Marco Govoni | Journal Of Chemical Theory And Computation 18, 4690 (2022) | DOI | arXiv |
| Disclosing the Microscopic Picture: An Interdisciplinary Investigation of Friction and Wetting Using a Gecko-Inspired Tape | Cinzia Scorzoni, Guido Goldoni, Alberto Rota, Valentina D. De Renzi | Journal Of Chemical Education 99, 2520 (2022) | DOI |
| Quantum embedding theories to simulate condensed systems on quantum computers | Christian Vorwerk, Nan Sheng, Marco Govoni, Benchen Huang, Giulia A. Galli | Nature Computational Science 2, 424 (2022) | DOI | arXiv |
| Band structure of n – And p -doped core-shell nanowires | Andrea Vezzosi, Andrea Bertoni, Guido Goldoni | Physical Review B 105, (2022) | DOI | arXiv |
| Green’s Function Formulation of Quantum Defect Embedding Theory | Nan Sheng, Christian Vorwerk, Marco Govoni, Giulia A. Galli | Journal Of Chemical Theory And Computation 18, 3512 (2022) | DOI | arXiv |
| Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms | Simone Vacondio, Daniele Varsano, Alice Ruini, Andrea Ferretti | Journal Of Chemical Theory And Computation 18, 3703 (2022) | DOI |
| Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces | Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, Claudia Cardoso | Physical Review Materials 6, (2022) | DOI | arXiv |
| Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In, Sn) Heusler alloys | Pietro Bonfà, Simone Chicco, Francesco Cugini, Sangeeta Sharma, John Kay Dewhurst, Giuseppe Allodi | Electronic Structure 4, 024002 (2022) | DOI | arXiv |
| Anomalous screening in narrow-gap carbon nanotubes | Giacomo Sesti, Daniele Varsano, Elisa Molinari, Massimo Rontani | Physical Review B 105, (2022) | DOI | arXiv |
| Effective decoupling of ferromagnetic sublattices by frustration in Heusler alloys | Francesco Cugini, Simone Chicco, Fabio Orlandi, Giuseppe Allodi, Pietro Bonfà, Vincenzo Vezzoni, Olga N. Miroshkina, Markus Ernst Gruner, Lara Righi, Simone Fabbrici, Franca Albertini, Roberto De Renzi, Massimo Solzi | Physical Review B 105, (2022) | DOI | arXiv |
| High-throughput generation of potential energy surfaces for solid interfaces | Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi | Computational Materials Science 207, 111302 (2022) | DOI |
| Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene | M. Grazia Betti, Ernesto Placidi, Chiara Izzo, Elena Blundo, Antonio Polimeni, Marco Sbroscia, José Ávila, Pavel Dudin, Kailong Hu, Yoshikazu Ito, Deborah Prezzi, Miki Bonacci, Elisa Molinari, Carlo Mariani | Nano Letters 22, 2971 (2022) | DOI |
| Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials | Federico Grasselli | Journal Of Chemical Physics 156, (2022) | DOI | arXiv |
| Quasi-1D Electronic Transport in a 2D Magnetic Semiconductor | Fan Wu, Ignacio Gutiérrez-Lezama, Sara A. López-Paz, Marco Gibertini, Kenji Watanabe, Takashi Taniguchi, Fabian O. von Rohr, Nicolas Ubrig, Alberto F. Morpurgo | Advanced Materials 34, (2022) | DOI | arXiv |
| Excitonic effects in graphene-like C3 N | Miki Bonacci, Matteo Zanfrognini, Elisa Molinari, Alice Ruini, Marilia Junqueira Junqueira Caldas, Andrea Ferretti, Daniele Varsano | Physical Review Materials 6, (2022) | DOI |
| Simulating the Electronic Structure of Spin Defects on Quantum Computers | Benchen Huang, Marco Govoni, Giulia A. Galli | Prx Quantum 3, (2022) | DOI | arXiv |
| Band structure modulation by methoxy-functionalization of graphene nanoribbons | Alicia Götz, Xiaoye Wang, Alice Ruini, Wenhao Zheng, Paniz Soltani, Robert Graf, Alexander Tries, Juan Li, Carlos Andrés Palma, Elisa Molinari, Michael Ryan Hansen, Hai I. Wang, Deborah Prezzi, Klaus Müllen, Akimitsu Narita | Journal Of Materials Chemistry C 10, 4173 (2022) | DOI |
| Unveiling Vibronic Coupling within the Q-bands of a Freebase Porphyrin | Vasilis Petropoulos, Mattia Russo, Pavel S. Rukin, Frank Quintela, Luca Moretti, Ana L. Moore, Thomas A. Moore, David M. Krämer, Deborah Prezzi, Gregory D. Scholes, Elisa Molinari, Filippo Troiani, Giulio N. Cerullo, Carlo Andrea Rozzi, Margherita Maiuri | , (2022) | |
| Correction to: Molecular simulations: past, present, and future (a Topical Issue in EPJB) (The European Physical Journal B, (2022), 95, 1, (3), 10.1140/epjb/s10051-021-00249-x) | Giovanni Ciccotti, Christoph Dellago, Mauro Ferrario, Eduardo R. Hernández, Mark E. Tuckerman | European Physical Journal B 95, (2022) | DOI |
| Molecular simulations: past, present, and future (a Topical Issue in EPJB) | Giovanni Ciccotti, Christoph Dellago, Mauro Ferrario, Eduardo R. Hernández, Mark E. Tuckerman | European Physical Journal B 95, (2022) | DOI |
| Evidence for equilibrium exciton condensation in monolayer WTe2 | Bosong Sun, Wenjin Zhao, Tauno A. Palomaki, Zaiyao Fei, Elliott C. Runburg, Paul Malinowski, Xiong Huang, John Cenker, Yongtao Cui, Jiun Haw Chu, Xiaodong Xu, S. Samaneh Ataei, Daniele Varsano, Maurizia Palummo, Elisa Molinari, Massimo Rontani, David Henry Cobden | Nature Physics 18, 94 (2022) | DOI | arXiv |
2021
| Title | Authors | Reference | Links |
|---|---|---|---|
| Combined First-Principles Calculations of Electron-Electron and Electron-Phonon Self-Energies in Condensed Systems | Han Yang, Marco Govoni, Arpan Kundu, Giulia A. Galli | Journal Of Chemical Theory And Computation 17, 7468 (2021) | DOI | arXiv |
| Intrinsic Nature of Spontaneous Magnetic Fields in Superconductors with Time-Reversal Symmetry Breaking | Benjamin M. Huddart, Ifeanyi John Onuorah, Muhammad Maikudi Isah, Pietro Bonfà, Stephen J. Blundell, Stewart J. Clark, Roberto De Renzi, Tom Lancaster | Physical Review Letters 127, (2021) | DOI | arXiv |
| Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in Ba2 CoO4 | Ifeanyi John Onuorah, Muhammad Maikudi Isah, Roberto De Renzi, Pietro Bonfà | Physical Review Materials 5, (2021) | DOI |
| Thermal and Tidal Evolution of Uranus with a Growing Frozen Core | Lars P. Stixrude, Stefano Baroni, Federico Grasselli | Planetary Science Journal 2, 222 (2021) | DOI |
| Magnetization dependent tunneling conductance of ferromagnetic barriers | Zhe Wang, Ignacio Gutiérrez-Lezama, Dumitru O. Dumcenco, Nicolas Ubrig, Takashi Taniguchi, Kenji Watanabe, Enrico Giannini, Marco Gibertini, Alberto F. Morpurgo | Nature Communications 12, (2021) | DOI | arXiv |
| OPTIMADE, an API for exchanging materials data | Casper Welzel Andersen, Rickard Armiento, Evgeny N. Blokhin, Gareth J. Conduit, Shyam S. Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith M. 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 T.F. Hautier, Vinay Ishwar Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Strabo Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas A.R. Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel T. Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris M. Wolverton, Michael Wu, Xiaoyu Yang | Scientific Data 8, (2021) | DOI | arXiv |
| Mn-induced Fermi-surface reconstruction in the SmFeAsO parent compound | Martina Meinero, Pietro Bonfà, Ifeanyi John Onuorah, Samuele Sanna, Roberto De Renzi, Il’Ya M. Eremin, Marvin A. Müller, Jean Christophe Orain, A. Martinelli, Alessia Provino, Pietro Manfrinetti, Marina Putti, Toni Shiroka, G. Lamura | Scientific Reports 11, (2021) | DOI |
| Code interoperability extends the scope of quantum simulations | Marco Govoni, Jonathan K. Whitmer, Juan José de Pablo, François Gygi, Giulia A. Galli | Npj Computational Materials 7, (2021) | DOI |
| van der Waals driven anharmonic melting of the 3D charge density wave in VSe2 | Josu Diego, Ayman H. Said, S. K. Mahatha, Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Francesco Mauri, Kai Rossnagel, Ion Errea, Santiago Blanco-Canosa | Nature Communications 12, (2021) | DOI |
| Quantum anharmonic enhancement of superconductivity in P 63/mmc ScH6at high pressures: A first-principles study | Pugeng Hou, Francesco Belli, Raffaello Bianco, Ion Errea | Journal Of Applied Physics 130, (2021) | DOI |
| Magnetic structure determination of high-moment rare-earth-based laminates | Daniel Potashnikov, El’ad N. Caspi, Asaf Pesach, Quanzheng Tao, Johanna Rosén, Denis V. Sheptyakov, Hayden A. Evans, Clemens Ritter, Zaher Salman, Pietro Bonfà, Thierry Ouisse, Maxime Barbier, Oleg Rivin, Amit Keren | Physical Review B 104, (2021) | DOI | arXiv |
| Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains | Davide Romanin, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri, Matteo Calandra | Journal Of Physical Chemistry Letters 12, 10339 (2021) | DOI |
| A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets | Elena Garlatti, Alessandro Chiesa, Pietro Bonfà, Emilio Macaluso, Ifeanyi John Onuorah, Vijay Singh Parmar, Yousong Ding, Yanzhen Zheng, Marcus J. Giansiracusa, D. Reta, Eva Pavarini, Tatiana Guidi, David P. Mills, Nicholas F. Chilton, Richard. E. P. Winpenny, Paolo Santini, Stefano Carretta | Journal Of Physical Chemistry Letters 12, 8826 (2021) | DOI |
| Frequency dependence in made simple using a multipole approximation | Dario A. Leon, Claudia Cardoso, Tommaso Chiarotti, Daniele Varsano, Elisa Molinari, Andrea Ferretti | Physical Review B 104, (2021) | DOI |
| The stochastic self-consistent harmonic approximation: Calculating vibrational properties of materials with full quantum and anharmonic effects | Lorenzo Monacelli, Raffaello Bianco, Marco Cherubini, Matteo Calandra, Ion Errea, Francesco Mauri | Journal Of Physics Condensed Matter 33, 363001 (2021) | DOI | arXiv |
| Shear and Breathing Modes of Layered Materials | Giovanni Pizzi, S. Milana, A. Carlo A. C. Ferrari, Nicola Marzari, Marco Gibertini | Acs Nano 15, 12509 (2021) | DOI | arXiv |
| Density functional approach to the band gaps of finite and periodic two-dimensional systems | Alberto Guandalini, Alice Ruini, Esa Räsänen, Carlo Andrea Rozzi, Stefano Pittalis | Physical Review B 104, (2021) | DOI | arXiv |
| Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations | Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom, Giulia A. Galli | Physical Review Materials 5, (2021) | DOI | arXiv |
| Invariance principles in the theory and computation of transport coefficients | Federico Grasselli, Stefano Baroni | European Physical Journal B 94, (2021) | DOI | arXiv |
| Quantum vibronic effects on the electronic properties of solid and molecular carbon | Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, François Gygi, Giulia A. Galli | Physical Review Materials 5, (2021) | DOI | arXiv |
| Roadmap on bio-nano-photonics | Ediz Kaan Herkert, Nicole Slesiona, Martina Elisena Recchia, Thomas Deckert, María Filomena García-Parajó, Eric Michele Fantuzzi, Andrea Pruccoli, Imaiyan Chitra Ragupathy, Dominykas Gudavičius, Herve´ Rigneault, Jan Majer, Andreas Zumbusch, Eleanor B. Munger, Sophie Brasselet, A. T. Jones, Peter D. Watson, Stephen A. Boppart, Vikramdeep Singh, Saurabh Borkar, Frank Ernesto Quintela Rodriguez, Wolfgang W. Langbein, Vasilis Petropoulos, Niek F. van Hulst, Margherita Maiuri, Giulio N. Cerullo, Daniele Brida, Filippo Troiani, Carlo Andrea Rozzi, Elisa Molinari, Mikas Vengris, Paola Borri | Journal Of Optics (united Kingdom) 23, 073001 (2021) | DOI |
| COUNTDOWN: A Run-Time Library for Performance-Neutral Energy Saving in MPI Applications | Daniele Cesarini, Andrea Bartolini, Pietro Bonfà, Carlo Cavazzoni, Luca Benini | Ieee Transactions On Computers 70, 682 (2021) | DOI | arXiv |
| Strong anharmonic and quantum effects in Pm 3¯ n AlH3 under high pressure: A first-principles study STRONG ANHARMONIC and QUANTUM EFFECTS in … HOU, BELLI, BIANCO, and ERREA | Pugeng Hou, Francesco Belli, Raffaello Bianco, Ion Errea | Physical Review B 103, (2021) | DOI |
| Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach | Alberto Guandalini, Caterina Cocchi, Stefano Pittalis, Alice Ruini, Carlo Andrea Rozzi | Physical Chemistry Chemical Physics 23, 10059 (2021) | DOI | arXiv |
| Quantum Embedding Theory for Strongly Correlated States in Materials | He Ma, Nan Sheng, Marco Govoni, Giulia A. Galli | Journal Of Chemical Theory And Computation 17, 2116 (2021) | DOI | arXiv |
| Machine learning dielectric screening for the simulation of excited state properties of molecules and materials | Sijia S. Dong, Marco Govoni, Giulia A. Galli | Chemical Science 12, 4970 (2021) | DOI | arXiv |
| Ab initio modeling and experimental investigation of Fe2 P by DFT and spin spectroscopies | Pietro Bonfà, Muhammad Maikudi Isah, Benjamin A. Frandsen, Ethan J. Gibson, Ekkes H. Brück, Ifeanyi John Onuorah, Roberto De Renzi, Giuseppe Allodi | Physical Review Materials 5, (2021) | DOI |
| Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite | Louk Rademaker, Marco Gibertini | Physical Review Materials 5, (2021) | DOI | arXiv |
| Anomalous High-Temperature Superconductivity in YH6 | Ivan A. Troyan, Dmitrii V. Semenok, Alexander G. Kvashnin, A. V. Sadakov, Oleg A. Sobolevskiy, V. M. Pudalov, A. G. Ivanova, Vitaly B. Prokopenko, Eran Greenberg, Alexander G. Gavriliuk, Igor S. Lyubutin, Viktor Viktorovich Struzhkin, Aitor Bergara, Ion Errea, Raffaello Bianco, Matteo Calandra, Francesco Mauri, Lorenzo Monacelli, Ryosuke Akashi, Artem R. Oganov | Advanced Materials 33, (2021) | DOI |
| Narrowing of d bands of FeCo layers intercalated under graphene | Daniela Pacilé, Claudia Cardoso, Giulia Avvisati, Ivana Vobornik, Carlo Mariani, Dario A. Leon, Pietro Bonfà, Daniele Varsano, Andrea Ferretti, M. Grazia Betti | Applied Physics Letters 118, (2021) | DOI | arXiv |
| UNDI: An open-source library to simulate muon-nuclear interactions in solids | Pietro Bonfà, Jonathan Frassineti, Muhammad Maikudi Isah, Ifeanyi John Onuorah, Samuele Sanna | Computer Physics Communications 260, 107719 (2021) | DOI |
| Anisotropy of the spin-orbit coupling driven by a magnetic field in InAs nanowires | Paweł Jerzy Wójcik, Andrea Bertoni, Guido Goldoni | Physical Review B 103, (2021) | DOI | arXiv |
| Uncertainty estimation for molecular dynamics and sampling | Giulio Imbalzano, Yongbin Bing Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti | Journal Of Chemical Physics 154, (2021) | DOI | arXiv |
| Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides | Marco Gibertini | Journal Of Physics D: Applied Physics 54, 064002 (2021) | DOI | arXiv |
| Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors | Thibault Sohier, Marco Gibertini, Matthieu J. Verstraete | Physical Review Materials 5, (2021) | DOI |
| The Gecko® Approach to Friction: A Novel Teaching Learning Sequence | Cinzia Scorzoni, Guido Goldoni, Valentina D. De Renzi | Challenges In Physics Education , 273 (2021) | DOI |
| A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures | Clark Templeton, Ron Elber, Mauro Ferrario, Giovanni Ciccotti | Molecular Physics 119, (2021) | DOI |
2020
| Title | Authors | Reference | Links |
|---|---|---|---|
| Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations | Federico Grasselli, Lars P. Stixrude, Stefano Baroni | Nature Communications 11, (2020) | DOI |
| Quantum simulations of materials on near-term quantum computers | He Ma, Marco Govoni, Giulia A. Galli | Npj Computational Materials 6, (2020) | DOI | arXiv |
| First-principles studies of strongly correlated states in defect spin qubits in diamond | He Ma, Nan Sheng, Marco Govoni, Giulia A. Galli | Physical Chemistry Chemical Physics 22, 25522 (2020) | DOI | arXiv |
| Profiling novel high-conductivity 2D semiconductors | Thibault Sohier, Marco Gibertini, Nicola Marzari | 2d Materials 8, (2020) | DOI | arXiv |
| Oxidation States, Thouless’ Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes | Paolo Pegolo, Federico Grasselli, Stefano Baroni | Physical Review X 10, (2020) | DOI |
| Adsorption and Motion of Single Molecular Motors on TiO2(110) | Peter A. Jacobson, Deborah Prezzi, Dongdong Liu, Monika Schied, James M. Tour, Stefano Corni, Arrigo Calzolari, Elisa Molinari, Leonhard Grill | Journal Of Physical Chemistry C 124, 24776 (2020) | DOI |
| Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy | Nicola Cavani, Marzio de Corato, Alice Ruini, Deborah Prezzi, Elisa Molinari, Alberto Lodi-Rizzini, Agnese Rosi, Roberto Biagi, Valdis Corradini, Xiaoye Wang, Xinliang Feng, Akimitsu Narita, Klaus Müllen, Valentina D. De Renzi | Nanoscale 12, 19681 (2020) | DOI |
| Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2 | Jianqiang Sky Zhou, Raffaello Bianco, Lorenzo Monacelli, Ion Errea, Francesco Mauri, Matteo Calandra | 2d Materials 7, 045032 (2020) | DOI |
| Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2 | Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Francesco Mauri, Ion Errea | Physical Review Letters 125, (2020) | DOI |
| PyCDFT: A Python package for constrained density functional theory | He Ma, Wennie Wang, Siyoung Kim, Man Hin Cheng, Marco Govoni, Giulia A. Galli | Journal Of Computational Chemistry 41, 1859 (2020) | DOI | arXiv |
| Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2 | Jianqiang Sky Zhou, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri, Matteo Calandra | Nano Letters 20, 4809 (2020) | DOI |
| A monolayer transition-metal dichalcogenide as a topological excitonic insulator | Daniele Varsano, Maurizia Palummo, Elisa Molinari, Massimo Rontani | Nature Nanotechnology 15, 367 (2020) | DOI | arXiv |
| Quantum ESPRESSO toward the exascale | Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano De Gironcoli, Pietro Davide Delugas, Fabrizio Ferrari-Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, Stefano Baroni | Journal Of Chemical Physics 152, (2020) | DOI | arXiv |
| Wannier90 as a community code: New features and applications | Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Richard Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I. Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S. Tsirkin, Małgorzata Wierzbowska, Nicola Marzari, David H. Vanderbilt, Ivo Souza, Arash A. Mostofi, Jonathan R. Yates | Journal Of Physics Condensed Matter 32, 165902 (2020) | DOI | arXiv |
| Intrinsic edge excitons in two-dimensional MoS2 | Pino D’Amico, Marco Gibertini, Deborah Prezzi, Daniele Varsano, Andrea Ferretti, Nicola Marzari, Elisa Molinari | Physical Review B 101, (2020) | DOI |
| Correction: A finite-field approach for GW calculations beyond the random phase approximation (Journal of Chemical Theory and Computation (2019) 15:1 (154-164) DOI: 10.1021/acs.jctc.8b00864) | He Ma, Marco Govoni, François Gygi, Giulia A. Galli | Journal Of Chemical Theory And Computation 16, 2877 (2020) | DOI |
| Persistence of Magnetism in Atomically Thin MnPS3 Crystals | Gen Long, Hugo Henck, Marco Gibertini, Dumitru O. Dumcenco, Zhe Wang, Takashi Taniguchi, Kenji Watanabe, Enrico Giannini, Alberto F. Morpurgo | Nano Letters 20, 2452 (2020) | DOI |
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| Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges | Paolo Restuccia, Mauro Ferrario, Maria Clelia Righi | Computational Materials Science 173, 109400 (2020) | DOI |
| Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride | Ion Errea, Francesco Belli, Lorenzo Monacelli, Antonio Sanna, Takashi Koretsune, Terumasa Tadano, Raffaello Bianco, Matteo Calandra, Ryotaro Arita, Francesco Mauri, José A. Flores-Livas | Nature 578, 66 (2020) | DOI |
| Pressure-induced antiferromagnetic dome in the heavy-fermion Yb2Pd2In1-xSnx system | G. Lamura, Ifeanyi John Onuorah, Pietro Bonfà, Samuele Sanna, Zurab G. Shermadini, Rustem I. Khasanov, Jean Christophe Orain, Christopher Baines, Federica Gastaldo, Mauro Giovannini, Ivan Čurlik, Andrea Dzubinska, G. Pristas, Marián Reiffers, A. Martinelli, Clemens Ritter, Boby Joseph, Ernst Bauer, Roberto De Renzi, Toni Shiroka | Physical Review B 101, (2020) | DOI |
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