Exploració per tema "Quantum chemistry"

Ara es mostren els items 6-8 de 8

    • 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 ...