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404 related items for PubMed ID: 16035849

  • 1. The electronic structure of liquid water within density-functional theory.
    Prendergast D, Grossman JC, Galli G.
    J Chem Phys; 2005 Jul 01; 123(1):014501. PubMed ID: 16035849
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  • 4. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
    Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ.
    J Phys Chem A; 2007 Jun 21; 111(24):5232-43. PubMed ID: 17530823
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  • 6. Interesting properties of Thomas-Fermi kinetic and Parr electron-electron-repulsion DFT energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systems.
    Kristyan S.
    J Comput Chem; 2009 Jul 15; 30(9):1445-53. PubMed ID: 19037858
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  • 9. Optical response of liquid acetonitrile at ambient conditions: the dynamical dielectric behavior from ab initio calculations.
    Brito Mota Fd, Rivelino R.
    J Phys Chem B; 2009 Jul 16; 113(28):9489-92. PubMed ID: 19548694
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  • 10. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
    Vadali RV, Shi Y, Kumar S, Kale LV, Tuckerman ME, Martyna GJ.
    J Comput Chem; 2004 Dec 16; 25(16):2006-22. PubMed ID: 15473008
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  • 11. A revised electronic Hessian for approximate time-dependent density functional theory.
    Ziegler T, Seth M, Krykunov M, Autschbach J.
    J Chem Phys; 2008 Nov 14; 129(18):184114. PubMed ID: 19045393
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  • 12. Core-hole effects on the ELNES of absorption edges in SrTiO3.
    van Benthem K, Elsässer C, Rühle M.
    Ultramicroscopy; 2003 Sep 14; 96(3-4):509-22. PubMed ID: 12871812
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  • 13. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
    Malvaldi M, Bruzzone S, Chiappe C, Gusarov S, Kovalenko A.
    J Phys Chem B; 2009 Mar 19; 113(11):3536-42. PubMed ID: 19278268
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  • 17. Towards an assessment of the accuracy of density functional theory for first principles simulations of water.
    Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G.
    J Chem Phys; 2004 Jan 01; 120(1):300-11. PubMed ID: 15267290
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  • 19. The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations.
    Ahlund J, Nilson K, Schiessling J, Kjeldgaard L, Berner S, Mårtensson N, Puglia C, Brena B, Nyberg M, Luo Y.
    J Chem Phys; 2006 Jul 21; 125(3):34709. PubMed ID: 16863375
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  • 20. Electronic structure of copper phthalocyanine: an experimental and theoretical study of occupied and unoccupied levels.
    Evangelista F, Carravetta V, Stefani G, Jansik B, Alagia M, Stranges S, Ruocco A.
    J Chem Phys; 2007 Mar 28; 126(12):124709. PubMed ID: 17411154
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