Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Dissertação de Mestrado
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Estudo teórico do comportamento térmico de superfícies de diamante(100) monohidrogenadasSilva, Rodrigo Ramos DaBiblioteca Digital de Teses e Dissertações da USP; Universidade de São Paulo; Instituto de Física 2009-04-02Acesso online. A biblioteca também possui exemplares impressos. |
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2 |
Material Type: Artigo
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SCC-DFTB parameters for simulating hybrid gold-thiolates compoundsFihey, Arnaud ; Hettich, Christian ; Touzeau, Jérémy ; Maurel, François ; Perrier, Aurélie ; Köhler, Christof ; Aradi, Bálint ; Frauenheim, ThomasJournal of computational chemistry, 2015-10, Vol.36 (27), p.2075-2087 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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3 |
Material Type: Artigo
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TBPLaS: A tight-binding package for large-scale simulationLi, Yunhai ; Zhan, Zhen ; Kuang, Xueheng ; Li, Yonggang ; Yuan, ShengjunComputer physics communications, 2023-04, Vol.285, p.108632, Article 108632 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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4 |
Material Type: Artigo
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Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics SimulationsNishimura, Yoshifumi ; Nakai, HiromiJournal of computational chemistry, 2019-06, Vol.40 (15), p.1538-1549 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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5 |
Material Type: Artigo
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Quantum computation for predicting electron and phonon properties of solidsChoudhary, KamalJournal of physics. Condensed matter, 2021-09, Vol.33 (38), p.385501 [Periódico revisado por pares]IOP PublishingTexto completo disponível |
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6 |
Material Type: Artigo
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Atomic defect states in monolayers of MoS2 and WS2Salehi, Saboura ; Saffarzadeh, AlirezaSurface science, 2016-09, Vol.651, p.215-221 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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7 |
Material Type: Artigo
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High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methodsNeugebauer, Hagen ; Bädorf, Benedikt ; Ehlert, Sebastian ; Hansen, Andreas ; Grimme, StefanJournal of computational chemistry, 2023-10, Vol.44 (27), p.2120-2129 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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8 |
Material Type: Artigo
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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computationNishizawa, Hiroaki ; Nishimura, Yoshifumi ; Kobayashi, Masato ; Irle, Stephan ; Nakai, HiromiJournal of computational chemistry, 2016-08, Vol.37 (21), p.1983-1992 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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9 |
Material Type: Artigo
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SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methodsBannwarth, Christoph ; Martínez, Todd J.The Journal of chemical physics, 2023-02, Vol.158 (7), p.074109-074109 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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10 |
Material Type: Artigo
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GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐BindingYoshikawa, Takeshi ; Komoto, Nana ; Nishimura, Yoshifumi ; Nakai, HiromiJournal of computational chemistry, 2019-12, Vol.40 (31), p.2778-2786 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |