D&D3 - Low Dimensional Materials

Reated publications (until January 2023)

• J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, Phonon self-energy corrections: To screen, or not to screen, arXiv:2212.11806 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• J. Björk, C. Sánchez-Sánchez, Q. Chen, C. A. Pignedoli, J. Rosen, P. Ruffieux, X. Feng, A. Narita, K. Müllen, R. Fasel, The Role of Metal Adatoms in a Surface-Assisted Cyclodehydrogenation Reaction on a Gold Surface, Angewandte Chemie International Edition 61, e202212354 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Pignedoli / Project(s): DD3
• G. Caldarelli, M. Simoncelli, N. Marzari, F. Mauri, L. Benfatto, Many-body Green's function approach to lattice thermal transport, Physical Review B 106, 024312 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Novel materials in the Materials Cloud 2D database, arXiv:2210.11301 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari, Pizzi / Project(s): P3, P4, DD3
• O. Cannelli, J. Wiktor, N. Colonna, L. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini, Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, The Journal of Physical Chemistry Letters 13, 3382 (2022). [Open Access URL]
  Dataset on Zenodo.
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
• D. Grassano, D. Campi, A. Marrazzo, N. Marzari, A complementary screening for quantum spin Hall insulators in 2D exfoliable materials, arXiv:2205.02583 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• D. Grassano, L. Binci, N. Marzari, Prediction of a new type-I antiferromagnetic Weyl semimetal in the full-Heusler compound InMnTi_2, arXiv:2208.11412 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
• A. Kinikar, M. D. Giovannantonio, J. I. Urgel, K. Eimre, Z. Qiu, Y. Gu, E. Jin, A. Narita, X. Wang, K. Müllen, P. Ruffieux, C. A. Pignedoli, R. Fasel, On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents, Nature Synthesis 1, 289–296 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Pignedoli / Project(s): DD3
• J. Lan, V. V. Rybkin, A. Pasquarello, Temperature Dependent Properties of the Aqueous Electron, Angewandte Chemie International Edition 61, e202209398 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3
• S. Li, M. T. Vahdat, S. Huang, K. Hsu, M. Rezaei, M. Mensi, N. Marzari, K. V. Agrawal, Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy, JACS Au 2, 723–730 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• C. Li, X. Meng, A. Weismann, J. von Glasenapp, S. Hamer, F. Xiang, C. A. Pignedoli, R. Herges, R. Berndt, Effect of an axial ligand on the self-assembly of molecular platforms, Physical Chemistry Chemical Physics 24, 28864–28869 (2022).
  Group(s): Pignedoli / Project(s): DD3
• F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, N. Marzari, Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory, Physical Review Letters 128, 167401 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• A. Marrazzo, M. Gibertini, Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions, npj 2D Materials and Applications 6, 30 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• S. Poncé, M. Royo, M. Gibertini, N. Marzari, M. Stengel, Drift and Hall mobility of two-dimensional materials from first principles, arXiv:2207.10187 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini, Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional materials, arXiv:2207.10190 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• N. Rivano, N. Marzari, T. Sohier, Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, arXiv:2208.09887 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• M. Simoncelli, N. Marzari, F. Mauri, Wigner Formulation of Thermal Transport in Solids, Physical Review X 12, 041011 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• S. Wang, T. Nishiuchi, C. A. Pignedoli, X. Yao, M. Di Giovannantonio, Y. Zhao, A. Narita, X. Feng, K. Müllen, P. Ruffieux, R. Fasel, Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions, Quantum Frontiers 1, 23 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Pignedoli / Project(s): DD3 
  

• K. Eimre, J. I. Urgel, H. Hayashi, M. Di Giovannantonio, P. Ruffieux, S. Sato, S. Otomo, Y. S. Chan, N. Aratani, D. Passerone, O. Gröning, H. Yamada, R. Fasel, C. A. Pignedoli, On-surface synthesis and characterization of nitrogen-substituted undecacenes, Nature Communications 13, 511 (2022). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Stolz, M. Danese, M. D. Giovannantonio, J. I. Urgel, Q. Sun, A. Kinikar, M. Bommert, S. Mishra, H. Brune, O. Gröning, D. Passerone, R. Widmer, Asymmetric Elimination Reaction on Chiral Metal Surfaces, Advanced Materials 34, 2104481 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Mishra, G. Catarina, F. Wu, R. Ortiz, D. Jacob, K. Eimre, J. Ma, C. A. Pignedoli, X. Feng, P. Ruffieux, J. Fernández-Rossier, R. Fasel, Observation of fractional edge excitations in nanographene spin chains, Nature 598, 287–292 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• M. T. Vahdat, D. Campi, N. Colonna, N. Marzari, K. V. Agrawal, Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation, The Journal of Physical Chemistry C 125, 18896 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
• E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, On-Surface Synthesis and Characterization of Super-nonazethrene, The Journal of Physical Chemistry Letters 12, 8314–8319 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• G. Buchs, M. Marganska, J. W. González, K. Eimre, C. A. Pignedoli, D. Passerone, A. Ayuela, O. Gröning, D. Bercioux, Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection, Applied Physics Reviews 8, 021406 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Gröning, R. Ortiz, M. D. Giovannantonio, J. C. Sancho-García, J. Fernández-Rossier, C. A. Pignedoli, K. Müllen, P. Ruffieux, A. Narita, R. Fasel, Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery, Nature Chemistry 13, 581–586 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• X. Xu, M. D. Giovannantonio, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita, On-surface activation of benzylic C-H bonds for the synthesis of pentagon-fused graphene nanoribbons, Nano Research 14, 4754–4759 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• L. Rademaker, M. Gibertini, Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite, Physical Review Materials 5, 044201 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• C. Klinkert, S. Fiore, J. Backman, Y. Lee, M. Luisier, Impact of Orientation Misalignments on Black Phosphorus Ultrascaled Field-Effect Transistors, IEEE Electron Device Letters 42, 434–437 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier / Project(s): DD3
• M. Gibertini, Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides, Journal of Physics D: Applied Physics 54, 064002 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, F. Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Physical Review Research 3, 043022 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• R. Zhang, A. Marrazzo, M. J. Verstraete, N. Marzari, T. D. P. Sohier, Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO, Nano Letters 21, 7631–7636 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• N. Marzari, A. Ferretti, C. Wolverton, Electronic-structure methods for materials design, Nature Materials 20, 736–749 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• F. Libbi, P. M. M. C. d. Melo, Z. Zanolli, M. Verstraete, N. Marzari, Phonon-assisted luminescence in qubits from many-body perturbation theory, arXiv:2111.03518 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
•  Y. Wang, T. Sohier, K. Watanabe, T. Taniguchi, M. J. Verstraete, E. Tutuc, Electron mobility in monolayer WS₂ encapsulated in hexagonal boron-nitride, Applied Physics Letters 118, 102105 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• S. Mishra, K. Xu, K. Eimre, H. Komber, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Synthesis and characterization of [7]triangulene, Nanoscale 13, 1624–1628 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• J. I. Urgel, J. Bock, M. D. Giovannantonio, P. Ruffieux, C. A. Pignedoli, M. Kivala, R. Fasel, On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties, RSC Advances 11, 23437–23441 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• P. P. Shinde, J. Liu, T. Dienel, O. Gröning, T. Dumslaff, M. Mühlinghaus, A. Narita, K. Müllen, C. A. Pignedoli, R. Fasel, P. Ruffieux, D. Passerone, Graphene nanoribbons with mixed cove-cape-zigzag edge structure, Carbon 175, 50–59 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
• M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Quantum Electronic Transport Across `Bite' Defects in Graphene Nanoribbons, 2D Materials 8, 035025 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
• M. Pizzochero, G. B. Barin, K. Čerņevičs, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev, Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport, The Journal of Physical Chemistry Letters 12, 4692–4696 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
•  G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, M. Gibertini, Shear and Breathing Modes of Layered Materials, ACS Nano 15, 12509–12534 (2021). [Open Access URL]
  Tool on Materials Cloud.
  Code on GitHub.
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
  
• L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari, On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments, Chemical Science 12, 247–252 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• D. Campi, S. Kumari, N. Marzari, Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W₂N₃, Nano Letters 21, 3435–3442 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• F. Libbi, N. Bonini, N. Marzari, Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride, 2D Materials 8, 015026 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• T. Sohier, M. Gibertini, N. Marzari, Profiling novel high-conductivity 2D semiconductors, 2D Materials 8, 015025 (2021). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• G. Gandus, A. Valli, D. Passerone, R. Stadler, Smart Local Orbitals for Efficient Calculations within Density Functional Theory and Beyond, The Journal of Chemical Physics 153, 194103 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Passerone / Project(s): DD3
• S. Fiore, M. Luisier, Ab initio modeling of thermal transport through van der Waals materials, Physical Review Materials 4, 094005 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier / Project(s): DD3
• Q. Sun, X. Yao, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, P. Ruffieux, Coupled Spin States in Armchair Graphene Nanoribbons with Asymmetric Zigzag Edge Extensions, Nano Letters 20, 6429–6436 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• M. D. Giovannantonio, Q. Chen, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Oligo(indenoindene), Journal of the American Chemical Society 142, 12925–12929 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• T. G. Lohr, J. I. Urgel, K. Eimre, J. Liu, M. D. Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng, On-Surface Synthesis of Non-Benzenoid Nanographenes by Oxidative Ring-Closure and Ring-Rearrangement Reactions, Journal of the American Chemical Society 142, 13565–13572 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• M. D. Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita, Large-Cavity Coronoids with Different Inner and Outer Edge Structures, Journal of the American Chemical Society 142, 12046–12050 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, P. Jakob, Reaction Pathway toward Seven-Atom-Wide Armchair Graphene Nanoribbon Formation and Identification of Intermediate Species on Au(111), The Journal of Physical Chemistry C 124, 16009–16018 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Collective All-Carbon Magnetism in Triangulene Dimers, Angewandte Chemie International Edition 59, 12041–12047 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• I. C. Hou, Q. Sun, K. Eimre, M. D. Giovannantonio, J. I. Urgel, P. Ruffieux, A. Narita, R. Fasel, K. Müllen, On-Surface Synthesis of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon-Heptagon Pairs, Journal of the American Chemical Society 142, 10291–10296 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel / Project(s): DD3
• J. I. Urgel, M. D. Giovannantonio, K. Eimre, T. G. Lohr, J. Liu, S. Mishra, Q. Sun, A. Kinikar, R. Widmer, S. Stolz, M. Bommert, R. Berger, P. Ruffieux, C. A. Pignedoli, K. Müllen, X. Feng, R. Fasel, On-Surface Synthesis of Cumulene-Containing Polymers via Two-Step Dehalogenative Homocoupling of Dibromomethylene-Functionalized Tribenzoazulene, Angewandte Chemie International Edition 59, 13281–13287 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• P. Gono, A. Pasquarello, Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship, The Journal of Chemical Physics 152, 104712 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3
• Q. Sun, O. Gröning, J. Overbeck, O. Braun, M. L. Perrin, G. B. Barin, M. E. Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C. A. Pignedoli, M. Calame, R. Fasel, P. Ruffieux, Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary, Advanced Materials 32, 1906054 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
•  Y. Lee, T. Agarwal, M. Luisier, Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing, in Proceedings of the 2020 IEEE International Electron Devices Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2020), IEDM 2020, pp. 30.3:1–30.3:4. [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier / Project(s): DD3
• P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. F. Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, Quantum ESPRESSO toward the exascale, The Journal of Chemical Physics 152, 154105 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3, OSP
•  S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL] 
  1st dataset on Materials Cloud.
  2nd dataset on Materials Cloud.
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
• V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
• C. Klinkert, Á. Szabó, C. Stieger, D. Campi, N. Marzari, M. Luisier, 2-D materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope, ACS Nano 14, 8605 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier, Marzari / Project(s): DD3
• S. Zhao, G. B. Barin, T. Cao, J. Overbeck, R. Darawish, T. Lyu, S. Drapcho, S. Wang, T. Dumslaff, A. Narita, M. Calame, K. Müllen, S. G. Louie, P. Ruffieux, R. Fasel, F. Wang, Optical Imaging and Spectroscopy of Atomically Precise Armchair Graphene Nanoribbons, Nano Letters 20, 1124–1130 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel / Project(s): DD3
• C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, Physical Review Research 2, 023313 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
• L. M. Mateo, Q. Sun, S. Liu, J. J. Bergkamp, K. Eimre, C. A. Pignedoli, P. Ruffieux, S. Decurtins, G. Bottari, R. Fasel, T. Torres, On-Surface Synthesis and Characterization of Triply Fused Porphyrin-Graphene Nanoribbon Hybrids, Angewandte Chemie International Edition 59, 1334–1339 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• I. Cucchi, A. Marrazzo, E. Cappelli, S. Riccò, F. Y. Bruno, S. Lisi, M. Hoesch, T. K. Kim, C. Cacho, C. Besnard, E. Giannini, N. Marzari, M. Gibertini, F. Baumberger, A. Tamai, Bulk and surface electronic structure of the dual-topology semimetal Pt₂HgSe₃, Physical Review Letters 124, 106402 (2020). [Open Access URL]
  Dataset on Yareta.
  Group(s): Marzari / Project(s): DD3
• Y. Lee, D. Logoteta, N. Cavassilas, M. Lannoo, M. Luisier, M. Bescond, Quantum Treatment of Inelastic Interactions for the Modeling of Nanowire Field-Effect Transistors, Materials 13, 60 (2020). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
• M. T. Vahdat, D. Campi, N. Colonna, L. F. Villalobos, N. Marzari, K. V. Agrawal, Efficient Kr/Xe separation from triangular g-C₃N₄ nanopores, a simulation study, Journal of Materials Chemistry A 8, 17747 (2020). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, E. Molinari, Intrinsic edge excitons in two-dimensional MoS₂, Physical Review B 101, 161410 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• A. Marrazzo, N. Marzari, M. Gibertini, Emergent dual topology in the three-dimensional Kane-Mele Pt₂HgSe₃, Physical Review Research 2, 012063 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• M. Simoncelli, N. Marzari, A. Cepellotti, Generalization of Fourier's law into viscous heat equations, Physical Review X 10, 011019 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• L. F. Villalobos, M. T. Vahdat, M. Dakhchoune, Z. Nadizadeh, M. Mensi, E. Oveisi, D. Campi, N. Marzari, K. V. Agrawal, Large-scale synthesis of crystalline g-C₃N₄ nanosheets and high-temperature H₂ sieving from assembled films, Science Advances 6, eaay9851 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• Á. Szabó, C. Klinkert, D. Campi, C. Stieger, N. Marzari, M. Luisier, Ab initio simulation of band-to-band tunneling FETs with single- and few-layer 2-D materials as channels, arXiv:2012.04629 (2020). [Open Access URL]
  Group(s): Marzari, Luisier / Project(s): DD3
• S. Mishra, D. Beyer, K. Eimre, S. Kezilebieke, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, P. Liljeroth, P. Ruffieux, X. Feng, R. Fasel, Topological Frustration Induces Unconventional Magnetism in a Nanographene, Nature Nanotechnology 15, 22 (2020). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
• A. Abate, R. Dehmel, A. Sepe, N. L. Nguyen, B. Roose, N. Marzari, J. K. Hong, J. M. Hook, U. Steiner, C. Neto, Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride, Journal of Materials Chemistry A 7, 24445–24453 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• N. G. Hörmann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, N. Marzari, Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water, npj Computational Materials 5, 100 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
• L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone, Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination, ChemPhysChem 20, 2348–2353 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• J. Liu, S. Mishra, C. A. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. G. Lohr, J. Ma, H. Komber, M. Baumgarten, C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng, Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, Journal of the American Chemical Society 141, 12011–12020 (2019).
  Dataset on Materials Cloud.
  Group(s): Corminboeuf, Fasel, Passerone / Project(s): DD3
• M. D. Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel, On-Surface Synthesis of Antiaromatic and Open-Shell Indeno[2,1-b]fluorene Polymers and Their Lateral Fusion into Porous Ribbons, Journal of the American Chemical Society 141, 12346–12354 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• J. I. Urgel, M. D. Giovannantonio, Y. Segawa, P. Ruffieux, L. T. Scott, C. A. Pignedoli, K. Itami, R. Fasel, Negatively Curved Warped Nanographene Self-Assembled on Metal Surfaces, Journal of the American Chemical Society 141, 13158–13164 (2019).
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• P. Gono, F. Ambrosio, A. Pasquarello, Effect of the Solvent on the Oxygen Evolution Reaction at the TiO₂–Water Interface, The Journal of Physical Chemistry C 123, 18467–18474 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3
• A. Bouzid, P. Gono, A. Pasquarello, Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics, Journal of Catalysis 375, 135–139 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3, DD4
• J. I. Urgel, M. D. Giovannantonio, G. Gandus, Q. Chen, X. Liu, H. Hayashi, P. Ruffieux, S. Decurtins, A. Narita, D. Passerone, H. Yamada, S. Liu, K. Müllen, C. A. Pignedoli, R. Fasel, Overcoming Steric Hindrance in Aryl-Aryl Homocoupling via On-Surface Copolymerization, ChemPhysChem 20, 2360–2366 (2019).
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux, Synthesis and Characterization of π-Extended Triangulene, Journal of the American Chemical Society 141, 10621–10625 (2019).
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• K. Xu, J. I. Urgel, K. Eimre, M. D. Giovannantonio, A. Keerthi, H. Komber, S. Wang, A. Narita, R. Berger, P. Ruffieux, C. A. Pignedoli, J. Liu, K. Müllen, R. Fasel, X. Feng, On-Surface Synthesis of a Nonplanar Porous Nanographene, Journal of the American Chemical Society 141, 7726–7730 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• Á. Szabó, A. Jain, M. Parzefall, L. Novotny, M. Luisier, Electron Transport through Metal/MoS₂ Interfaces: Edge- or Area-Dependent Process?, Nano Letters 19, 3641–3647 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier / Project(s): DD3
• T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari, Valley-Engineering Mobilities in Two-Dimensional Materials, Nano Letters 19, 3723–3729 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari, Pizzi / Project(s): DD3
• A. Marrazzo, R. Resta, Local Theory of the Insulating State, Physical Review Letters 122, 166602 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, Physical Review B 99, 094102 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
• O. Andreussi, N. G. Hörmann, F. Nattino, G. Fisicaro, S. Goedecker, N. Marzari, Solvent-Aware Interfaces in Continuum Solvation, Journal of Chemical Theory and Computation 15, 1996–2009 (2019). [Open Access URL]
  Group(s): Goedecker, Marzari / Project(s): DD1, DD3
• D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng, Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, Journal of the American Chemical Society 141, 2843–2846 (2019).
  Dataset on Materials Cloud.
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
• J. I. Urgel, S. Mishra, H. Hayashi, J. Wilhelm, C. A. Pignedoli, M. D. Giovannantonio, R. Widmer, M. Yamashita, N. Hieda, P. Ruffieux, H. Yamada, R. Fasel, On-surface light-induced generation of higher acenes and elucidation of their open-shell character, Nature Communications 10, 861 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
• Z. Guo, F. Ambrosio, A. Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Physical Review Applied 11, 024040 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3, DD4
•  Y. Lee, S. Fiori, M. Luisier, Ab initio mobility of mono-layer MoS₂ and WS₂: comparison to experiments and impact on the device characteristics, in Proceedings of the 2019 IEEE International Electron Device Meeting (IEDM) (IEEE, Piscataway, NJ, USA, 2019), IEDM 2019, pp. 24.4:1–24.4:4. [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Luisier / Project(s): DD3
• P. Oberholzer, E. Tervoort, A. Bouzid, A. Pasquarello, D. Kundu, Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof, ACS Applied Materials & Interfaces 11, 674–682 (2019).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• M. Danese, M. Bon, G. Piccini, D. Passerone, The reaction mechanism of the azide-alkyne Huisgen cycloaddition, Physical Chemistry Chemical Physics 21, 19281–19287 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Passerone / Project(s): DD3
• P. Agrawal, M. Campanini, A. Rappe, S. Liu, V. Grillo, C. Hébert, R. Erni, D. Passerone, M. D. Rossell, Structure and Properties of Edge Dislocations in BiFeO₃, Physical Review Materials 3, 034410 (2019). [Open Access URL]
  Group(s): Passerone, Rossell / Project(s): DD3, PP7
• J. Overbeck, G. B. Barin, C. Daniels, M. L. Perrin, L. Liang, O. Braun, R. Darawish, B. Burkhardt, T. Dumslaff, X. Wang, A. Narita, K. Müllen, V. Meunier, R. Fasel, M. Calame, P. Ruffieux, Optimized Substrates and Measurement Approaches for Raman Spectroscopy of Graphene Nanoribbons, Physica Status Solidi (b) 256, 1900343 (2019). [Open Access URL]
  Group(s): Fasel / Project(s): DD3
• J. Overbeck, G. B. Barin, C. Daniels, M. L. Perrin, O. Braun, Q. Sun, R. Darawish, M. De Luca, X. Wang, T. Dumslaff, A. Narita, K. Müllen, P. Ruffieux, V. Meunier, R. Fasel, M. Calame, A Universal Length-Dependent Vibrational Mode in Graphene Nanoribbons, ACS Nano 13, 13083–13091 (2019). [Open Access URL]
  Group(s): Fasel / Project(s): DD3
• Q. Sun, I. C. Hou, K. Eimre, C. A. Pignedoli, P. Ruffieux, A. Narita, R. Fasel, On-Surface Synthesis of Polyazulene with 2,6-Connectivity, Chemical Communications 55, 13466–13469 (2019). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
•  A. N. Ziogas, T. Ben-Nun, G. I. Fernández, T. Schneider, M. Luisier, T. Hoefler, A Data-centric Approach to Extreme-Scale Ab Initio Dissipative Quantum Transport Simulations,  in SC’19 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (ACM, New York, USA, 2019), pp. 1:1–1:13. [Open Access URL]
  Group(s): Luisier / Project(s): DD3
• A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari, Relative Abundance of ℤ₂ Topological Order in Exfoliable Two-Dimensional Insulators, Nano Letters 19, 8431–8440 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• L. Banszerus, T. Sohier, A. Epping, F. Winkler, F. Libisch, F. Haupt, K. Watanabe, T. Taniguchi, K. Müller-Caspary, N. Marzari, F. Mauri, B. Beschoten, C. Stampfer, Extraordinary high room-temperature carrier mobility in graphene-WSe₂ heterostructures, arXiv:1909.09523 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• C. Backes, D. Campi, B. M. Szydlowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, D. D. O'Regan, Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets, ACS Nano 13, 7050–7061 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• F. Nattino, C. Dupont, N. Marzari, O. Andreussi, Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations, Journal of Chemical Theory and Computation 15, 6313–6322 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): HP3, DD3
• M. Simoncelli, N. Marzari, F. Mauri, Unified theory of thermal transport in crystals and glasses, Nature Physics 15, 809 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3
• G. Prandini, M. Galante, N. Marzari, P. Umari, SIMPLE code: Optical properties with optimal basis functions, Computer Physics Communications 240, 106–119 (2019). [Open Access URL]
  Dataset on Mendeley.
  Group(s): Marzari / Project(s): DD3
• A. Cepellotti, N. Marzari, On the Kinetic Theory of Thermal Transport in Crystals, in Handbook of Materials Modeling: Applications: Current and Emerging Materials, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–42.
  Group(s): Marzari / Project(s): DD3
• O. Gröning, S. Wang, X. Yao, C. A. Pignedoli, G. Borin Barin, C. Daniels, A. Cupo, V. Meunier, X. Feng, A. Narita, K. Müllen, P. Ruffieux, R. Fasel, Engineering of robust topological quantum phases in graphene nanoribbons, Nature 560, 209–213 (2018). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
• S. Mishra, M. Krzeszewski, C. A. Pignedoli, P. Ruffieux, R. Fasel, D. T. Gryko, On-surface synthesis of a nitrogen-embedded buckybowl with inverse Stone-Thrower-Wales topology, Nature Communications 9, 1714 (2018). [Open Access URL]
  Group(s): Fasel, Passerone / Project(s): DD3
• X. Wang, J. I. Urgel, G. B. Barin, K. Eimre, M. Di Giovannantonio, A. Milani, M. Tommasini, C. A. Pignedoli, P. Ruffieux, X. Feng, R. Fasel, K. Müllen, A. Narita, Bottom-Up Synthesis of Heteroatom-Doped Chiral Graphene Nanoribbons, Journal of the American Chemical Society 140, 9104–9107 (2018).
  Group(s): Fasel, Passerone / Project(s): DD3
• N. Cavassilas, D. Logoteta, Y. Lee, F. Michelini, M. Lannoo, M. Bescond, M. Luisier, Dual-Gated WTe₂/MoSe₂ van der Waals Tandem Solar Cell, The Journal of Physical Chemistry C 122, 28545 (2018).
  Group(s): Luisier / Project(s): DD3
• N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3, OSP
• A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari, Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator, Physical Review Letters 120, 117701 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• T. Sohier, D. Campi, N. Marzari, M. Gibertini, Mobility of two-dimensional materials from first principles in an accurate and automated framework, Physical Review Materials 2, 114010 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
• G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4, 72 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Marzari / Project(s): DD3, OSP
• C. Klinkert, A. Szabo, D. Campi, C. Stieger, N. Marzari, M. Luisier, Novel 2-D Materials for Tunneling FETs: an Ab-initio Study, in 2018 76th Device Research Conference (DRC) (IEEE, 2018), pp. 1–2.
  Group(s): Luisier, Marzari / Project(s): DD3
• Z. Guo, F. Ambrosio, P. Gono, A. Pasquarello, Alignment of redox levels at semiconductor-water interfaces, Chemistry of Materials 30, 94 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• A. Bouzid, A. Pasquarello, Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential, The Journal of Physical Chemistry Letters 9, 1880 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• P. Gono, J. Wiktor, F. Ambrosio, A. Pasquarello, Surface polarons reducing overpotentials of the oxygen evolution reaction, ACS Catalysis 8, 5847 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, C. A. Pignedoli, Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), Journal of the American Chemical Society 140, 1401–1408 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3
• M. Di Giovannantonio, J. I. Urgel, U. Beser, A. V. Yakutovich, J. Wilhelm, C. A. Pignedoli, P. Ruffieux, A. Narita, K. Müllen, R. Fasel, On-Surface Synthesis of Indenofluorene Polymers by Oxidative Five-Membered Ring Formation, Journal of the American Chemical Society 140, 3532–3536 (2018).
  Group(s): Fasel, Passerone / Project(s): DD3
• J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW Calculations on Thousands of Atoms, The Journal of Physical Chemistry Letters 9, 306–312 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Hutter, Passerone / Project(s): HP3, DD3
• L. Talirz, C. A. Pignedoli, Electronic Structure of Atomically Precise Graphene Nanoribbons, in Handbook of Materials Modeling: Applications: Current and Emerging Materials, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–35.
  Group(s): Passerone, Smit / Project(s): DD3, DD4
• S. Mishra, T. G. Lohr, C. A. Pignedoli, J. Liu, R. Berger, J. I. Urgel, K. Müllen, X. Feng, P. Ruffieux, R. Fasel, Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, ACS Nano 12, 11917–11927 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Fasel, Passerone / Project(s): DD3