Thermal Contraction and Disordering of the Al(110) Surface

Marzari, Nicola, Vanderbilt, David, De Vita, Alessandro, Payne, M. C.·1999·Physical Review Letters

Cited by (1,000)

Items 401–500 of 1,000

  1. A DFT study of elementary reaction steps of dry reforming of methane catalyzed by Ni: Explaining the difference between Ni particles supported on CeO2 and MnO x -doped CeO2
    Lea Gašparič, Albin Pintar, Anton Kokalj · 2023 · Applied Surface Science
  2. Pressure-tuning of α-RuCl3 towards a quantum spin liquid
    Quirin E. Stahl, T. Ritschel, GARBARINO Gaston Leonel, Federico Hector Cova, Anna A. Isaeva, Thomas Doert, J. Geck · 2024 · Nature Communications
  3. Stability of the hcp Ruthenium at high pressures from first principles
    A. V. Lugovskoy, M. P. Belov, O. M. Krasilnikov, Yu. Kh. Vekilov · 2014 · Journal of Applied Physics
  4. Structural phase transition, electronic and lattice dynamical properties of half-Heusler compound CaAuBi
    Deepika Shrivastava, Sankar P. Sanyal · 2018 · Journal of Alloys and Compounds
  5. Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
    Weinan Chen, Disha Talreja, Devon A. Eichfeld, Pratibha Mahale, Nabila Nabi Nova, Hiu Yan Cheng, Jennifer L. Dysart, Shih-Ying Yu, Nicolas Poilvert, Gerald Dennis Mahan et al. · 2020 · ACS Nano
  6. On-surface synthesis of extended linear graphyne molecular wires by protecting the alkynyl group
    Francesco Sedona, Mir Masoud Seyyed Fakhrabadi, Silvia Carlotto, Elaheh Mohebbi, Francesco De Boni, Stefano Casalini, Maurizio Casarin, Mauro Sambi · 2020 · Physical Chemistry Chemical Physics
  7. The ionic versus metallic nature of 2D electrides: a density-functional description
    Stephen G. Dale, Erin R. Johnson · 2017 · Physical Chemistry Chemical Physics
  8. Electronic structure and superconducting behaviour of LuPtBi half-Heusler compound: A first principle study
    Deepika Shrivastava, Sankar P. Sanyal · 2017 · Physica C Superconductivity
  9. First-principles study of structural, elastic, mechanical, electronic, magnetic, optical, and thermoelectric properties of CoFeTe half-heusler alloy
    A. Samih, El Mehdi Salmani, Hussein. Sabbah, R. El Fdil, Zakaria Fadil, Fohad Mabood Husain, Seong‐Cheol Kim, Chaitany Jayprakash Raorane · 2024 · Journal of Magnetism and Magnetic Materials
  10. Determining Seebeck coefficient of heavily doped La:SrTiO3 from density functional calculations
    Ruizhi Zhang, Chunlei Wang, Jiahao Li, Wenbin Su, Jialiang Zhang, Ming-lei Zhao, Jian Liu, Yanfei Zhang, Liangmo Mei · 2010 · Solid State Sciences
  11. Palladium Nanoparticles-Decorated β-Cyclodextrin–Cyanoguanidine Modified Graphene Oxide: A Heterogeneous Nanocatalyst for Suzuki–Miyaura Coupling and Reduction of 4-Nitrophenol Reactions in Aqueous Media
    Haniyeh Daneshafruz, Hossein Barani, Hassan Sheibani · 2022 · Journal of Inorganic and Organometallic Polymers and Materials
  12. High-temperature superconductivity in a two-dimensional electride
    Gui Wang, Pu Huang, Zhengfang Qian, Peng Zhang, Su‐Huai Wei · 2024 · Physical review. B./Physical review. B
  13. Graphene oxide as an optimal candidate material for methane storage
    Rajiv K. Chouhan, Kanchan Ajit Ulman, Shobhana Narasimhan · 2015 · The Journal of Chemical Physics
  14. Magnetism and clustering in Cr-doped InN
    Abderrezak Belabbes, A. Zaoui, M. Ferhat · 2010 · Applied Physics Letters
  15. A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product
    Eugenio Furtado de Souza, Carlos Alberto Chagas, Teodorico C. Ramalho, Ricardo Bicca de Alencastro · 2012 · Dalton Transactions
  16. Periodic DFT Study on the Adsorption and Catalytic Desulfurization of Thiophene over VC(001) and VN(001) via Hydrogenation and Direct Pathways
    Eugenio Furtado de Souza, Teodorico C. Ramalho, Ricardo Bicca de Alencastro · 2016 · The Journal of Physical Chemistry C
  17. Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model
    Matthew S. Christian, Alberto Otero‐de‐la‐Roza, Erin R. Johnson · 2017 · Carbon
  18. Metal-support interaction in catalysis: The influence of the morphology of a nano-oxide domain on catalytic activity
    Sharif Najafishirtari, C. Guglieri, Sergio Marras, Alice Scarpellini, Rosaria Brescia, Mirko Prato, Giulia Righi, Anna Franchini, Rita Magri, Liberato Manna et al. · 2018 · Applied Catalysis B: Environmental
  19. Theoretical prediction of superconductivity in monolayer CoO 2
    Duc‐Long Nguyen, Cheng‐Rong Hsing, Ching‐Ming Wei · 2019 · Nanoscale
  20. Raman spectrum of layered jacutingaite (Pt2HgSe3) crystals—Experimental and theoretical study
    Raphael Longuinhos, Anna Vymazalová, Alexandre Raphael Cabral, Simone Silva Alexandre, Ricardo Wagner Nunes, Jenaina Ribeiro‐Soares · 2019 · Journal of Raman Spectroscopy
  21. Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
    Eric Cancès B, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi · 2020 · Numerische Mathematik
  22. Nanocatalysts Unravel the Selective State of Ag
    Maximilian Lamoth, Travis E. Jones, Milivoj Plodinec, Albert G. F. Machoke, Sabine Wrabetz, Michael Krämer, Andrey S. Karpov, Frank Rosowski, Simone Piccinin, Robert Schlögl et al. · 2020 · ChemCatChem
  23. Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models
    James Goff, Francisco Marques dos Santos Vieira, Nathan Daniel Keilbart, Yasuaki Okada, Ismaïla Dabo · 2021 · ACS Applied Energy Materials
  24. Evidence for multiband superconductivity and charge density waves in Ni-doped ZrTe2
    L. E. Corrêa, Pedro P. Ferreira, Leandro R. de Faria, Thiago T. Dorini, M. S. da Luz, Z. Fisk, Milton Starosta Torikachvili, Luiz T. F. Eleno, Antonio Jefferson da Silva Machado · 2022 · Journal of Alloys and Compounds
  25. Adsorption of Acetonitrile on Platinum and its Effects on Oxygen Reduction Reaction in Acidic Aqueous Solutions—Combined Theoretical and Experimental Study
    Igor A. Pašti, Aleksandra Marković, Nemanja M. Gavrilov, Slavko Mentus · 2016 · Electrocatalysis
  26. Adhesion of electrodes on diamond (111) surface: A DFT study
    Tom Ichibha, Kenta Hongo, I. Motochi, N.W. Makau, George Odhiambo Amolo, Ryo Maezono · 2017 · Diamond and Related Materials
  27. Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation
    Dorsa S. Fartab, Amirhossein Ahmadkhan Kordbacheh · 2018 · Superlattices and Microstructures
  28. First-principles investigation of the structural, elastic, mechanical, electronic, magnetic and optical properties of the Half-Heusler CoVTe alloy
    N. Bouzakraoui, A. Samih, Hussein Sabbah, El Mehdi Salmani, R. El Fdil, Zakaria Fadil, Satish Kumar Rajasekharan, Fohad Mabood Husain, Chaitany Jayprakash Raorane · 2025 · Solid State Communications
  29. The explicit examination of the magnetic states of electrides
    Stephen G. Dale, Erin R. Johnson · 2016 · Physical Chemistry Chemical Physics
  30. Electronic transport and magnetism in the alternating stack of metallic and highly frustrated magnetic layers in Co1/3NbS2
    Petar Popčević, I. Batistić, Ana Smontara, Kristijan Velebit, Jaćim Jaćimović, Ivica Živković, Nikolay Tsyrulin, J. O. Piatek, Helmuth Berger, A. Sidorenko et al. · 2023 · Physical review. B./Physical review. B
  31. Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
    Alexey Kartsev, Sergey I. Malkovsky, Andrey N. Chibisov · 2021 · Nanomaterials
  32. Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
    Azim Fitri Zainul Abidin, Ikutaro Hamada · 2023 · The Journal of Physical Chemistry C
  33. Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models
    Malik Wagih, Yannick Naunheim, Tianjiao Lei, Christopher Allan Schuh · 2024 · Acta Materialia
  34. Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
    Jakkapat Seeyangnok, Udomsilp Pinsook, Graeme J. Ackland · 2024 · Physical review. B./Physical review. B
  35. Experimental assessment of the elastic properties of thin TiN/AlN superlattice and nano-multilayer coatings
    Adrian Oila, Steve J Bull · 2014 · Surface and Coatings Technology
  36. Cadmium Vacancy Minority Defects as Luminescence Centers in Size and Strain Dependent Photoluminescence Shifts in CdS Nanotubes
    Arthur Varghese, Prasenjit Ghosh, Shouvik Datta · 2014 · The Journal of Physical Chemistry C
  37. DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability
    Dunja Gustinčič, Anton Kokalj · 2018 · Metals
  38. Metal-free ferromagnetic semiconductor: Mechanical, electronic and magnetic properties of boron doped graphitic carbon nitride ( g−C6N6 ) sheet
    Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Abdullahi Anderson Kassimu · 2020 · Materials Chemistry and Physics
  39. Role of geometry, charge and fluxionality of clusters in CO2 activation on supported sub-nanometer metal clusters: The case of Cu tetramers on pristine and O-terminated MXene
    Unmesh Mondal, Prasenjit Ghosh · 2020 · Catalysis Today
  40. Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS2 van der Waals Heterostructure Materials: A First-Principles Study
    Hari Krishna Neupane, Narayan Prasad Adhikari · 2020 · Advances in Condensed Matter Physics
  41. Unraveling Mg 〈c + a〉 slip using neural network potential
    Mashroor S. Nitol, Sungkwang Mun, Doyl Dickel, Christopher D. Barrett · 2021 · The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics
  42. Finite temperature studies of Te adsorption on
    Prasenjit Sen, S. Çiraci, Inder P. Batra, C. H. Grein, S. Sivananthan · 2002 · Surface Science
  43. Investigation of hydrogen occlusion by molybdenum carbide
    Ricardo Rodrigues Oliveira, Ângela Sanches Rocha, Victor Teixeira da Silva, Alexandre B. Rocha · 2013 · Applied Catalysis A General
  44. Ab initio studies of layering behavior of liquid sodium surfaces and interfaces
    Brent Walker, Nicola Marzari, Carla Molteni · 2006 · The Journal of Chemical Physics
  45. Carbon monoxide reaction with UO2(111) single crystal surfaces: A theoretical and experimental study
    Sanjaya D. Senanayake, Aloysius Soon, Axel Kohlmeyer, Tilo Söhnel, Hicham Idriss · 2005 · Journal of Vacuum Science & Technology A Vacuum Surfaces and Films
  46. Thermal expansion and mean-square displacements of the Al(110) surface studied with medium-energy ion scattering
    B. Busch, T. Gustafsson · 2000 · Physical review. B, Condensed matter
  47. Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys
    Shengjie Zhang, Duane D. Johnson, W. A. Shelton, Ye Xu · 2020 · Topics in Catalysis
  48. X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides
    Daria Boglaienko, Amity Andersen, Steve M. Heald, Tamás Róbert Varga, Devon R. Mortensen, Samantha Tetef, Gerald T. Seidler, Niranjan Govind, Tatiana G. Levitskaia · 2021 · Journal of Alloys and Compounds
  49. Carbon Capture Phenomena in Metal-Organic Frameworks with Neural Network Potentials
    Yusuf Shaidu, Alex G. Smith, Eric Taw, Jeffrey B. Neaton · 2023 · PRX Energy
  50. Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
    Stefano Mocatti, Giovanni Marini, Matteo Calandra · 2023 · The Journal of Physical Chemistry Letters
  51. Searching for the Thinnest Metallic Wire
    Chiara Cignarella, Davide Campi, Nicola Marzari · 2024 · ACS Nano
  52. High-pressure phase diagram of gold from first-principles calculations: Converging to an isotropic atomic stacking order
    Zhongli Liu, Yaping Tao, Xiu-Lu Zhang, Ling‐Cang Cai · 2015 · Computational Materials Science
  53. NH3–NO Coadsorption System on Pt(111). I. Structure of the Mixed Layer
    Angelo Peronio, Andrea Cepellotti, S. Marchini, Nasiba Abdurakhmanova, Carlo Dri, Cristina Africh, Friedrich Esch, Maria Peressi, Giovanni Comelli · 2013 · The Journal of Physical Chemistry C
  54. π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations
    Costanza Ronchi, Martina Datteo, Daniele Perilli, Lara Ferrighi, Gianluca Fazio, Daniele Selli, Cristiana Di Valentin · 2017 · The Journal of Physical Chemistry C
  55. Metal Hexaboride Work Functions: Surface Configurations and the Electrical Double Layer from First‐Principles
    Kevin M. Schmidt, Scott T. Misture, Olivia A. Graeve, Victor R. Vásquez · 2018 · Advanced Electronic Materials
  56. Anti-corrosive properties of quercetin and its derivatives on Fe(111) surface: a quantum chemical approach
    Nabajyoti Baildya, Narendra Nath Ghosh, Asoke Prasun Chattopadhyay · 2019 · SN Applied Sciences
  57. Theoretical study of Mn doping effects and O or Zn vacancies on the magnetic properties in wurtzite ZnO
    Jesús Marquina, E. Quintero, Fernando Ruette, Yenner Bentarcurt · 2019 · Chinese Journal of Physics
  58. Doping induced charge density wave in monolayer TiS2 and phonon-mediated superconductivity
    Ji-Hai Liao, Yinchang Zhao, Yu‐Jun Zhao, Xiao‐Bao Yang, Yue Chen · 2020 · Journal of Applied Physics
  59. Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy
    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma · 2020 · The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics
  60. Electronic, vibrational, and electron–phonon coupling properties in SnSe 2 and SnS 2 under pressure
    Gyanu P. Kafle, Christoph Heil, Hari Paudyal, Elena R. Margine · 2020 · Journal of Materials Chemistry C
  61. Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals
    Christina A. C. Garcia, Dennis M. Nenno, Georgios Varnavides, Prineha Narang · 2021 · Physical Review Materials
  62. Exploring the Compositional Space of High-Entropy Alloys for Cost-Effective High-Temperature Applications
    Okan K. Orhan, Mewael Isiet, Lucas Caparini, Mauricio Rene Ponga · 2022 · Frontiers in Materials
  63. Revealing the Origin of Low‐Temperature Activity of Ni–Rh Nanostructures during CO Oxidation Reaction with Operando TEM
    Tanmay Ghosh, Xiangwen Liu, Wenming Sun, Meiqi Chen, Yuxi Liu, Yadong Li, Utkur M. Mirsaidov · 2022 · Advanced Science
  64. Facile low-energy and open-air synthesis of mixed-cation perovskite quantum dots for high-performance solar cells
    Han Sol Yang, Dongwoon Lee, Eui Hyun Suh, Sung Hoon Noh, Kyeong Ho Lee, Jong Gyu Oh, Jaemin Jung, Jaeyoung Jang · 2022 · Chemical Engineering Journal
  65. First principles study of bulk CrSe and CrSe/ZnSe(001) interface
    Ebrahim Hazrati, S. Javad Hashemifar, Hadi Akbarzadeh · 2008 · Journal of Applied Physics
  66. Residual order within the molten Al(110) surface layer
    L. Pedemonte, G. Bracco, A. Robin, W. Heiland · 2002 · Physical review. B, Condensed matter
  67. Physical origins of weak H2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons
    Kanchan Ajit Ulman, Debarati Bhaumik, Brandon C. Wood, Shobhana Narasimhan · 2014 · The Journal of Chemical Physics
  68. Energetics of atomic hydrogen absorption in C15-Fe2Zr Laves phases with ternary additions: A DFT study
    Lyacine Rabahi, Malika Gallouze, Thierry Grosdidier, Djamel Bradai, A. Kellou · 2016 · International Journal of Hydrogen Energy
  69. The Investigation of Electronic Structure of Transition Metal Doped TiO 2 for Diluted Magnetic Semiconductor Applications: A First Principle Study
    Nurul Fajariah, Wahyu Aji Eko Prabowo, Fadjar Fathurrahman, Asih Melati, Hermawan Kresno Dipojono · 2017 · Procedia Engineering
  70. Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
    Eduardo Schiavo, Ana Belen Muñoz-García, Vincenzo Barone, Andrea Vittadini, Maurizio Casarin, Daniel Forrer, Michele Pavone · 2018 · Chemical Physics Letters
  71. Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material
    C. E. Deluque Toro, A. S. Mosquera Polo, Arles Victor Gil Rebaza, David Arsenio Landínez Téllez, Jairo Roa-Rojas · 2018 · Journal of Low Temperature Physics
  72. Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study
    Sérgio R. Tavares, Pedro Ivo R. Moraes, Rodrigo B. Capaz, Alexandre Amaral Leitão · 2019 · Applied Surface Science
  73. Predicting order-disorder phase transitions of O/Pd(111) fromab initioWang-Landau Monte Carlo calculations
    Simone Piccinin, Catherine Stampfl · 2010 · Physical Review B
  74. Premelting of Al nonperfect (111) surface
    Fuling Tang, Xu Cheng, W.J. Lu, Wei Yuan Yu · 2009 · Physica B Condensed Matter
  75. Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
    Xiong, Yihuang, Chen, Weinan, Guo, Wenbo, Wei, Hua, Dabo, Ismaila · 2021 · Physical Chemistry Chemical Physics
  76. Enhancement of quantum coherence in solid-state qubits via interface engineering
    Wing Ki Lo, Yaowen Zhang, Ho Yin Chow, Jiahao Wu, Man Yin Leung, Kin On Ho, Xuliang Du, Yi‐Fan Chen, Yang Shen, Ding Pan et al. · 2025 · Nature Communications
  77. Elucidating activity-stability trade-offs in nano-fingerprint carbon anchoring single atoms and clusters in oxygen reduction reaction
    Feng Li, Qikang Wu, Yan Zhou, Shanshan Lv, Jing Meng, Yongning Zhang, Sixin Dou, Yanyang Cheng, Chang Chen, Wenming Sun et al. · 2026 · Nature Communications
  78. Enhanced stability and superconductivity of IrTe2/In2Se3 heterobilayers with ferroelectrically switchable band topology
    Jianyong Chen, Wei Qin, Ping Cui, Zhenyu Zhang · 2023 · Physical review. B./Physical review. B
  79. Exploring the catalytic properties of Ti2CO2 MXene decorated with Cu-cluster for Hydrogen evolution reaction
    Sai Raj Ali, C. S. Praveen, Sung Gu Kang, Lekha Nair, Kailash Chandra Bhamu, Praveen Kumar · 2023 · Applied Surface Science
  80. Variational density functional perturbation theory for metals
    Xavier Gonze, Samare Rostami, Christian Tantardini · 2024 · Physical review. B./Physical review. B
  81. Elastic phase transitions in metals at high pressures
    O. M. Krasilnikov, Yu. Kh. Vekilov, I.Yu. Mosyagin, É. I. Isaev, N. G. Bondarenko · 2012 · Journal of Physics Condensed Matter
  82. Chemical order and magnetic properties in small Mx−2N2 nanoalloys
    Cono Di Paola, Francesca Baletto · 2013 · The European Physical Journal D
  83. An analysis of radiation effects on NdFeB permanent magnets
    Adib J. Samin, Michael Kurth, Lei Raymond Cao · 2014 · Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
  84. Hydrogen storage on palladium adsorbed graphene: A density functional theory study
    Nurapati Pantha, Asim Khaniya, Narayan Prasad Adhikari · 2015 · International Journal of Modern Physics B
  85. Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
    Yusuf Zuntu Abdullahi, Yoon Tiem Leong, Mohd Mahadi Halim, M.R. Hashim, Lim Thong Leng, Kazuhiko Uebayashi · 2017 · Physics Letters A
  86. Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrödinger-Poisson simulations
    Augustin Bussy, Giovanni Pizzi, Marco Gibertini · 2017 · Physical review. B./Physical review. B
  87. Pressure-Induced Isostructural Antiferromagnetic–Ferromagnetic Transition in an Organic Electride
    Stephen G. Dale, A. Otero-de-la-Roza, Erin R. Johnson · 2018 · The Journal of Physical Chemistry C
  88. Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite
    C. E. Deluque Toro, David Arsenio Landínez Téllez, Jairo Roa-Rojas · 2018 · DYNA
  89. Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses
    Romain Géneaux, Iurii Timrov, Christopher J. Kaplan, Andrew D. Ross, Peter M. Kraus, Stephen R. Leone · 2021 · Physical Review Research
  90. Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
    Katrín Blöndal, Khachik Sargsyan, David H. Bross, Branko Ruščić, Claude Franklin Goldsmith · 2021 · The Journal of Physical Chemistry C
  91. Diversity of radial spin textures in chiral materials
    Daniel Gosálbez-Martínez, A. Crepaldi, Oleg V. Yazyev · 2023 · Physical review. B./Physical review. B
  92. The effects of vacancies in the mechanical properties of tungsten: A first-principles study
    Simone Giusepponi, Massimo Celino · 2014 · Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
  93. Electronic excitations of C60 aggregates
    Ana L. Montero‐Alejo, Eduardo Menéndez‐Proupin, María E. Fuentes, Alain Delgado, Franz‐Peter Montforts, Luís A. Montero, José Manuel García de la Vega · 2012 · Physical Chemistry Chemical Physics
  94. Stability of Intermediate States for Ethylene Epoxidation on Ag–Cu Alloy Catalyst: A First-Principles Investigation
    Ngoc Linh Nguyen, Simone Piccinin, Stefano de Gironcoli · 2011 · The Journal of Physical Chemistry C
  95. Atomic‐Scale Observation of Irradiation‐Induced Surface Oxidation by In Situ Transmission Electron Microscopy
    Xing Huang, Travis E. Jones, Hua Fan, Marc‐Georg Willinger · 2016 · Advanced Materials Interfaces
  96. First principles investigations of small bimetallic PdGa clusters as catalysts for hydrogen dissociation
    Indu Kaul, Prasenjit Ghosh · 2017 · Chemical Physics
  97. Diffusivity of hydrogen and properties of point defects in beryllium investigated by DFT
    L. Ferry, François Virot, Y. Ferro, D. Matveev, Ch. Linsmeier, Marc Barrachin · 2019 · Journal of Nuclear Materials
  98. Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments
    L. Ferry, François Virot, Marc Barrachin, Y. Ferro, Cédric Pardanaud, D. Matveev, M. Wensing, Timo Dittmar, M. Köppen, Ch. Linsmeier · 2017 · Nuclear Materials and Energy
  99. Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
    Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Marnik Bercx, Giovanni Pizzi, Sandip De, Michele Ceriotti · 2025 · Scientific Data
  100. No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition
    Simone Perego, Maximilian Purcel, Yannick Baum, Shilong Chen, Astrid Sophie Müller, Michele Parrinello, Malte Behrens, Martin Muhler, Luigi Bonati · 2025 · ACS Catalysis