DD3

Published datasets resulting from Design and Discovery project DD3 "MARLON: MARVEL Design, Discovery and Engineering of Low-Dimensional Materials and Nanostructures".

10.24435/materialscloud:ez-6k — On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS₃ and CrI₃, by F. Haddadi, E. Linscott, I. Timrov, N. Marzari, M. Gibertini
Related MARVEL publication:
- F. Haddadi, E. Linscott, I. Timrov, N. Marzari, M. Gibertini, On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS₃ and CrI₃, Physical Review Materials 8, 014007 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:46-wj — Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, by N. Rivano, N. Marzari, T. Sohier
Related MARVEL publication:
- N. Rivano, N. Marzari, T. Sohier, Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, npj Computational Materials 9, 194 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:gf-5j — Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials, by S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini
Related MARVEL publication:
- S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini, Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials, Physical Review B 107, 155424 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:z5-hm — A complementary screening for quantum spin Hall insulators in 2D exfoliable materials, by D. Grassano, D. Campi, A. Marrazzo, N. Marzari
Related MARVEL publication:
- D. Grassano, D. Campi, A. Marrazzo, N. Marzari, Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials, Physical Review Materials 7, 094202 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): DD3

10.24435/materialscloud:b8-bk — The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction on a gold surface, by J. Björk, C. Sánchez-Sánchez, Q. Chen, C. A. Pignedoli, J. Rosen, P. Ruffieux, X. Feng, A. Narita, K. Müllen, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Pignedoli / Project(s): DD3
10.5281/zenodo.6394065 — Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication, by O. Cannelli, J. Wiktor, N. Colonna, L. M. D. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini
Related MARVEL publication:
- 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]
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:yy-sc — On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents, by A. Kinikar, M. Di 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Pignedoli / Project(s): DD3
10.24435/materialscloud:cv-0v — Temperature dependent properties of the aqueous electron, by J. Lan, V. Rybkin, A. Pasquarello
Related MARVEL publication:
- J. Lan, V. V. Rybkin, A. Pasquarello, Temperature Dependent Properties of the Aqueous Electron, Angewandte Chemie International Edition 61, e202209398 (2022). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD3
10.24435/materialscloud:gx-se — Structure evolution of graphitic surface upon oxidation: insights by scanning tunneling microscopy, by S. Li, M. Tohidi Vahdat, S. Huang, K. Hsu, M. Rezaei, M. Mensi, N. Marzari, K. V. Agrawal
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:g0-yc — Wigner formulation of thermal transport in solids, by M. Simoncelli, N. Marzari, F. Mauri
Related MARVEL publication:
- M. Simoncelli, N. Marzari, F. Mauri, Wigner Formulation of Thermal Transport in Solids, Physical Review X 12, 041011 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:d7-kq — Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions, by S. Wang, T. Nishiuchi, C. A. Pignedoli, X. Yao, M. Di Giovannantonio, Y. Zhao, A. Narita, X. Feng, K. Müllen, P. Ruffieux, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Pignedoli / Project(s): DD3

10.24435/materialscloud:mc-kj — On-surface synthesis and characterization of nitrogen-substituted undecacenes, by 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:g0-yc — Wigner formulation of thermal transport in solids, by M. Simoncelli, N. Marzari, F. Mauri
Related MARVEL publication:
- M. Simoncelli, N. Marzari, F. Mauri, Wigner formulation of thermal transport in solids, arXiv:2112.06897 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:7y-1a — Ab initio modeling of thermal transport through van der Waals materials, by S. Fiore, M. Luisier
Related MARVEL publication:
- S. Fiore, M. Luisier, Ab initio modeling of thermal transport through van der Waals materials, Physical Review Materials 4, 094005 (2020). [Open Access URL]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:3v-0q — Quantum electronic transport across ‘bite’ defects in graphene nanoribbons, by M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev
Related MARVEL publication:
- 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]
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
10.24435/materialscloud:ya-e0 — Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W₂N₃, by D. Campi, S. Kumari, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:48-0e — Graphene nanoribbons with mixed cove-cape-zigzag edge structure, by 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:xf-r3 — Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magnetism and quantum electronic transport, by M. Pizzochero, G. Borin Barin, K. Čerņevičs, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev
Related MARVEL publication:
- 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]
  Group(s): Fasel, Yazyev / Project(s): DD3, DD6
10.24435/materialscloud:vk-wp — Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection, by G. Buchs, M. Marganska, J. W. González, K. Eimre, C. A. Pignedoli, D. Passerone, A. Ayuela, O. Gröning, D. Bercioux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:8c-r3 — Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing, by Y. Lee, T. Agarwal, M. Luisier
Related MARVEL publication:
- 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]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:2a-yh — Common workflows for computing material properties using different quantum engines, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
10.24435/materialscloud:2v-ft — Impact of orientation misalignments on black phosphorus ultrascaled field-effect transistors, by C. Klinkert, S. Fiore, J. Backmann, Y. Lee, M. Luisier
Related MARVEL publication:
- 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]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:vv-y6 — Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery, by S. Mishra, X. Yao, Q. Chen, K. Eimre, O. Gröning, R. Ortiz, M. Di Giovannantonio, J. C. Sancho-García, J. Fernández-Rossier, C. A. Pignedoli, K. Müllen, P. Ruffieux, A. Narita, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:av-cy — Synthesis and characterization of [7]triangulene, by S. Mishra, K. Xu, K. Eimre, K. Hartmut, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:a6-2z — On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties, by J. I. Urgel, J. Bock, M. Di Giovannantonio, P. Ruffieux, C. A. Pignedoli, M. Kivala, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:yc-k5 — On-surface activation of benzylic C–H bonds for the synthesis of pentagon-fused graphene nanoribbons, by X. Xu, M. Di Giovannantonio, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:pm-8p — Asymmetric elimination reaction on chiral metal surfaces, by S. Stolz, M. Danese, M. Di Giovannantonio, J. I. Urgel, Q. Sun, A. Kinikar, M. Bommert, S. Mishra, H. Brune, O. Gröning, D. Passerone, R. Widmer
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:e8-aq — Observation of fractional edge excitations in nanographene spin chains, by 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:j7-51 — On-surface synthesis and characterization of super-nonazethrene, by E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:pn-w9 — Gas transport across carbon nitride nanopores: a comparison of van der Waals functionals against the random-phase approximation, by M. Tohidi Vahdat, D. Campi, N. Colonna, N. Marzari, K. Agrawal Varoon
Related MARVEL publication:
- 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]
  Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
10.24435/materialscloud:b2-j5 — First-principles predictions of Hall and drift mobilities in semiconductors, by S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, F. Giustino
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:vp-ms — Efficient Kr/Xe separation from triangular g-C₃N₄ nanopores: density-functional theory calculations benchmarked with random phase approximation, by M. Tohidivahdat, D. Campi, N. Colonna, L. F. Villalobos, N. Marzari, K. Agrawal Varoon
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:33-h8 — Smart local orbitals for efficient calculations within density functional theory and beyond, by G. Gandus, A. Valli, D. Passerone, R. Stadler
Related MARVEL publication:
- 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]
  Group(s): Passerone / Project(s): DD3
10.24435/materialscloud:6v-c9 — On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments, by L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.5281/zenodo.5814984 — Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication, by O. Cannelli, J. Wiktor, N. Colonna, L. M. D. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini
Related MARVEL publication:
- C. Oliviero, W. Julia, C. Nicola, L. Ludmila, P. Michele, B. Camila, S. Ilia, K. Franziska, S. Grigory, K. M. V., P. Alfredo, C. Majed, M. G. F., Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, arXiv:2111.02179 (2021).
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:4k-51 — Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitrides, by F. Libbi, N. Bonini, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:az-b2 — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publications:
- 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]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
- 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]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:p9-eq — Optical imaging and spectroscopy of atomically precise armchair graphene nanoribbons, by S. Zhao, G. Borin 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
Related MARVEL publication:
- 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]
  Group(s): Fasel / Project(s): DD3
10.24435/materialscloud:tx-ht — On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenative homocoupling of dibromomethylene-functionalized tribenzoazulene, by J. I. Urgel, M. Di 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:p8-se — 2‐D materials for ultrascaled field-effect transistors: one hundred candidates under the ab initio microscope, by C. Klinkert, A. Szabó, C. Stieger, D. Campi, N. Marzari, M. Luisier
Related MARVEL publication:
- 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]
  Group(s): Luisier, Marzari / Project(s): DD3
10.24435/materialscloud:br-16 — Ab initio mobility of single-layer MoS₂ and WS₂: comparison to experiments and impact on the device characteristics, by Y. Lee, S. Fiore, M. Luisier
Related MARVEL publication:
- 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]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:5k-rm — Collective all‐carbon magnetism in triangulene dimers, by S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:y1-cr — On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure and ring-rearrangement reactions, by T. G. Lohr, J. I. Urgel, K. Eimre, J. Liu, M. Di Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:wy-bn — Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation and identification of intermediate species on Au(111), by S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, P. Jakob
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:e0-qn — On-surface synthesis of unsaturated carbon nanostructures with regularly fused pentagon-heptagon pairs, by I. C. Hou, Q. Sun, K. Eimre, M. Di Giovannantonio, J. I. Urgel, P. Ruffieux, A. Narita, R. Fasel, K. Müllen
Related MARVEL publication:
- 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]
  Group(s): Fasel / Project(s): DD3
10.24435/materialscloud:4b-jt — Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions, by Q. Sun, X. Yao, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:de-2x — On-surface synthesis of oligo(indenoindene), by M. Di Giovannantonio, Q. Chen, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, A. Narita, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:fr-r0 — Profiling novel high-conductivity 2D semiconductors, by T. Sohier, M. Gibertini, N. Marzari
Related MARVEL publication:
- T. Sohier, M. Gibertini, N. Marzari, Profiling novel high-conductivity 2D semiconductors, 2D Materials 8, 015025 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:9p-j0 — Large-cavity coronoids with different inner and outer edge structures, by M. Di Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:gb-wz — Massive Dirac fermion behavior in a low bandgap graphene nanoribbon near a topological phase boundary, by Q. Sun, O. Gröning, J. Overbeck, O. Braun, M. L. Perrin, G. Borin Barin, M. El Abbassi, K. Eimre, E. Ditler, C. Daniels, V. Meunier, C. A. Pignedoli, M. Calame, R. Fasel, P. Ruffieux
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:v8-rn — On‐surface synthesis and characterization of triply fused porphyrin–graphene nanoribbon hybrids, by 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
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:sf-4r — Self-consistent DFT+U+V study of oxygen vacancies in SrTiO₃, by C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer
Related MARVEL publication:
- 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]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:dd-nz — Automated high-throughput Wannierisation, by V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2020.0038/v1 — Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship, by P. Gono, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3
10.24435/materialscloud:2020.0027/v1 — AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, by 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
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2020.0021/v1 — Quantum ESPRESSO at the exascale, by P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. De Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3, OSP
10.26037/yareta:chffdhwxozb6lkw72h54giokwa — Dual-topology semimetal Pt₂HgSe₃, by A. Tamai and F. Baumberger
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:2019.0081/v1 — Relative Abundance of Z₂ Topological Order in Exfoliable Two-Dimensional Insulators, by A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:2019.0078/v1 — Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains, by 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
Related MARVEL publication:
- 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).
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0075/v2 — Valley-Engineering Mobilities in Two-Dimensional Materials, by T. Sohier, M. Gibertini, D. Campi, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): DD3
10.24435/materialscloud:2019.0072/v1 — Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, by 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
Related MARVEL publication:
- 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).
  Group(s): Corminboeuf, Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0069/v1 — Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination, by L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0064/v1 — On-Surface Synthesis of a Non-Planar Porous Nanographene, by K. Xu, J. I. Urgel, K. Eimre, M. Di Giovannantonio, A. Keerthi, H. Komber, S. Wang, A. Narita, R. Berger, P. Ruffieux, C. A. Pignedoli, J. Liu, K. Müllen, R. Fasel, X. Feng
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0062/v1 — Synthesis and Characterization of π-Extended Triangulene, by S. Mishra, D. Beyer, K. Eimre, J. Liu, R. Berger, O. Gröning, C. A. Pignedoli, K. Müllen, R. Fasel, X. Feng, P. Ruffieux
Related MARVEL publication:
- 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).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0060/v1 — Electron transport through metal/MoS₂ interfaces: edge- or area-dependent process?, by M. Luisier, A. Szabo, A. Jain, M. Parzefall, L. Novotny
Related MARVEL publication:
- 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]
  Group(s): Luisier / Project(s): DD3
10.24435/materialscloud:2019.0057/v1 — The reaction mechanism of the azide–alkyne Huisgen cycloaddition, by M. Danese, M. Bon, G. Piccini, D. Passerone
Related MARVEL publication:
- 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]
  Group(s): Passerone / Project(s): DD3
10.24435/materialscloud:2019.0056/v1 — Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolymerization, by J. I. Urgel, M. Di 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
Related MARVEL publication:
- 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).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0054/v1 — Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃, by U. Aschauer, C. Ricca, I. Timrov, M. Cococcioni, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Aschauer, Marzari / Project(s): DD5, DD3
10.24435/materialscloud:2019.0053/v1 — On-surface synthesis of antiaromatic and open-shell indeno[2,1-b]fluorene polymers and their lateral fusion into porous ribbons, by M. Di Giovannantonio, K. Eimre, A. V. Yakutovich, Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. Müllen, A. Narita, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0045/v1 — Negatively-curved warped nanographene self-assembled on metal surfaces, by J. I. Urgel, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- 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).
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0038/v2 — Effect of the Solvent on the Oxygen Evolution Reaction at the TiO₂-Water Interface, by P. Gono, F. Amborsio, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3
10.24435/materialscloud:2019.0037/v1 — On-surface light-induced generation of higher acenes and elucidation of their open-shell character, by J. I. Urgel, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Hutter, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0031/v1 — Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, by A. Bouzid, P. Gono, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0029/v1 — MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces, by Z. Guo, F. Ambrosio, W. Chen, P. Gono, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:2019.0027/v1 — Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, by Z. Guo, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0012/v1 — Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, by S. Mishra, C. A. Pignedoli, R. Fasel
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2019.0001/v2 — Unified theory of thermal transport in crystals and disordered solids, by M. Simoncelli, N. Marzari, F. Mauri
Related MARVEL publication:
- M. Simoncelli, N. Marzari, F. Mauri, Unified theory of thermal transport in crystals and glasses, Nature Physics 15, 809 (2019). [Open Access URL]
  Group(s): Marzari / Project(s): DD3
10.17632/99ps9dz428.1 — SIMPLE code: Optical properties with optimal basis functions, by G. Prandini
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3
10.24435/materialscloud:2018.0018/v1 — Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), by A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, C. A. Pignedoli
Related MARVEL publication:
- 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]
  Group(s): Fasel, Passerone / Project(s): DD3
10.24435/materialscloud:2018.0015/v1 — Toward GW Calculations on Thousands of Atoms, by J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli
Related MARVEL publication:
- 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]
  Group(s): Fasel, Hutter, Passerone / Project(s): HP3, DD3
10.24435/materialscloud:2018.0001/v3 — A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download), by G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari
Related MARVEL publication:
- 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]
  Group(s): Marzari / Project(s): DD3, OSP