Exploració per tema "Quantum chemistry"

Ara es mostren els items 4-8 de 8

    • Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations 

      Ratcliff, Laura E.; Dawson, William; Fisicaro, Giuseppe; Caliste, Damien; Mohr, Stephan; Degomme, Augustin; Videau, Brice; Cristiglio, Viviana; Stella, Martina; D’Alessandro, Marco; Goedecker, Stefan; Nakajima, Takahito; Deutsch, Thierry; Genovese, Luigi (AIP Publishing, 2020)
      Article
      Accés obert
      The BigDFT project was started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with pseudopotentials. This project led to the creation ...

    • Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy 

      Macovez, Roberto; López, Núria; Mariano, Marina; Maymó Camós, Marc; Martorell Pena, Jordi (2012-11-30)
      Article
      Accés restringit per política de l'editorial
      Identifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet ...

    • Quantum simulation of two-dimensional quantum chemistry in optical lattices 

      Argüello Luengo, Javier; González Tudela, Alejandro; Shi, Tao; Zoller, Peter; Cirac Sasturain, Juan Ignacio (American Physical Society, 2020-10-16)
      Article
      Accés obert
      Benchmarking numerical methods in quantum chemistry is one of the key opportunities that quantum simulators can offer. Here, we propose an analog simulator for discrete two-dimensional quantum chemistry models based on ...

    • Scaling Dalton: a molecular electronic structure program 

      Aguilar, Xavier; Schliepake, Michael; Vahtras, Olav; Giménez Lucas, Judit; Laure, Erwin (Institute of Electrical and Electronics Engineers (IEEE), 2011)
      Text en actes de congrés
      Accés restringit per política de l'editorial
      Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is ...

    • Structural and electronic properties of poly(thiaheterohelicene)s 

      Torras Costa, Juan; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2009-10-26)
      Article
      Accés restringit per política de l'editorial
      Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found ...