Relativistic effects on ground state properties of 4d and 5d transition metals C Elsasser, N Takeuchi, KM Ho, CT Chan, P Braun, M Fahnle Journal of Physics: Condensed Matter 2 (19), 4371, 1990 | 236 | 1990 |

Au (111): A theoretical study of the surface reconstruction and the surface electronic structure N Takeuchi, CT Chan, KM Ho Physical Review B 43 (17), 13899, 1991 | 221 | 1991 |

First-principles calculations of the ground-state properties and stability of ScN N Takeuchi Physical Review B 65 (4), 045204, 2002 | 189 | 2002 |

Do we know the true structure of Ge (111) c (2× 8)? N Takeuchi, A Selloni, E Tosatti Physical review letters 69 (4), 648, 1992 | 127 | 1992 |

First principles calculations of the electronic properties of bulk Cu2O, clean and doped with Ag, Ni, and Zn A Martı́nez-Ruiz, MG Moreno, N Takeuchi Solid State Sciences 5 (2), 291-295, 2003 | 105 | 2003 |

Surface reaction of alkynes and alkenes with H-Si (111): A density functional theory study N Takeuchi, Y Kanai, A Selloni Journal of the American Chemical Society 126 (48), 15890-15896, 2004 | 104 | 2004 |

First principles calculations of the ground-state properties and structural phase transformation in CdO RJ Guerrero-Moreno, N Takeuchi Physical Review B 66 (20), 205205, 2002 | 104 | 2002 |

Ab initio total energy calculations of copper nitride: the effect of lattice parameters and Cu content in the electronic properties MG Moreno-Armenta, A Martı́nez-Ruiz, N Takeuchi Solid State Sciences 6 (1), 9-14, 2004 | 102 | 2004 |

Metallization and incomplete melting of a semiconductor surface at high temperature N Takeuchi, A Selloni, E Tosatti Physical review letters 72 (14), 2227, 1994 | 88 | 1994 |

Theoretical study of noble-metal (100) surface reconstructions using first-principles techniques N Takeuchi, CT Chan, KM Ho Physical review letters 63 (12), 1273, 1989 | 88 | 1989 |

First principles calculations of the structural and electronic properties of zinc sulfide nanowires GH Cocoletzi, N Takeuchi Quantum Matter 2 (5), 382-387, 2013 | 78 | 2013 |

First principles calculations of the ground state properties and structural phase transformation in YN L Mancera, JA Rodriguez, N Takeuchi Journal of Physics: Condensed Matter 15 (17), 2625, 2003 | 74 | 2003 |

First-principles calculations of the structural and electronic properties of Cu3MN compounds with M= Ni, Cu, Zn, Pd, Ag, and Cd MG Moreno-Armenta, WL Pérez, N Takeuchi Solid state sciences 9 (2), 166-172, 2007 | 72 | 2007 |

First-principles calculations of equilibrium ground-state properties of Au and Ag N Takeuchi, CT Chan, KM Ho Physical Review B 40 (3), 1565, 1989 | 71 | 1989 |

Reconstruction of the (100) Surfaces of Au and Ag N Takeuchi, CT Chan, KM Ho Physical Review B 43 (18), 14363, 1991 | 67 | 1991 |

Ab initio molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge N Takeuchi, IL Garzón Physical Review B 50 (12), 8342, 1994 | 61 | 1994 |

Understanding the selectivity of the oxygen reduction reaction at the atomistic level on nitrogen‐doped graphitic carbon materials HN Fernandez‐Escamilla, J Guerrero‐Sanchez, E Contreras, ... Advanced Energy Materials 11 (3), 2002459, 2021 | 58 | 2021 |

Yttrium nitride thin films grown by reactive laser ablation W De La Cruz, JA Dıaz, L Mancera, N Takeuchi, G Soto Journal of Physics and Chemistry of Solids 64 (11), 2273-2279, 2003 | 57 | 2003 |

First-principles calculations of the structural and electronic properties of the ScN (001) surface N Takeuchi, SE Ulloa Physical Review B 65 (23), 235307, 2002 | 56 | 2002 |

Adsorption of group III and group V metals on Si (001): One-dimensional versus two-dimensional growth N Takeuchi Physical Review B 63 (3), 035311, 2000 | 55 | 2000 |