THE BEST ABOUT US OUR MORE IMPORTANT WORKS
- Dec 09, 2010 Controlling the length and location of in situ formed nanowires by means of microfluidic tools
- Dec 07, 2010 Nanoscale metal–organic materials
- Dec 07, 2010 Heteroepitaxial orientation control of YSZ thin films by selective growth on SrO-, TiO2-terminated SrTiO3 crystal surfaces
- Dec 07, 2010 Influence of the Microstructure on the High-Temperature Transport Properties of GdBaCo2O5.5+δ Epitaxial Films
- Dec 07, 2010 KINETIC VERSUS STRAIN FORMATION OF SELF-ORGANIZED NANOHOLES IN MANGANITE THIN FILMS
- Nov 21, 2010 Electric-Field Control of the Metal-Insulator Transition in Ultrathin NdNiO3 Films
- Nov 15, 2010 Electronic Transport between Graphene Layers Covalently Connected by Carbon Nanotubes.
- Nov 15, 2010 Density-wave instability in -(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculations.
- Nov 15, 2010 Damaging Graphene with Ozone Treatment: A Chemically Tunable Metal-Insulator Transition
- Nov 15, 2010 An efficient implementation of a QM–MM method in SIESTA.
- Nov 15, 2010 Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters.
- Sep 17, 2010 Correlated Electrons Step by Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts
- Sep 17, 2010 Giant spin and orbital moment anisotropies of a Cu-phthalocyanine monolayer
- Sep 17, 2010 Spin and Orbital Magnetic Moment Anisotropies of Monodispersed Bis(Phthalocyaninato)Terbium on a Copper Surface
- Sep 17, 2010 Orbital specific chirality and homochiral self-assembly of achiral molecules induced by charge transfer and spontaneous symmetry breaking
- Jul 11, 2010 PROF. LAURA M. LECHUGA: Invited Lecture: "FUNDAMENTALS OF BIOSENSING" at Photonics Workshop 2010. Mexico, July 11-21.
- Jun 29, 2010 Prof. Pedro Gómez-Romero publica el capítulo: "La Re-evolución de la energía" en el libro de la Comisión Nacional de la Energía (CNE): "El sector energético ante un nuevo escenario"
- Jun 29, 2010 Critical Review on Polymeric Fuel Cells in Chemical Society Reviews
- Jun 23, 2010 Coexistence of Two Thermally Induced Intramolecular Electron Transfer Processes in a Series of Metal Complexes
- Jun 23, 2010 Metal-Radical Chains Based on Polychlorotriphenylmethyl Radicals: Synthesis, Structure, and Magnetic Properties.
- Jun 23, 2010 Coordination polymer particles as potential drug delivery systems
- Jun 22, 2010 The beta-to-gamma Transition in BiFeO3: A Powder Neutron Diffraction Study
- Jun 22, 2010 Evidence of anion-ordering in (TMTSF)2ClO4 electrodeposited on silicon wafers
- Jun 22, 2010 A first principle study of the structural, vibrational and electronic properties of tetrathiafulvalene adsorbed on Ag(110) and Au(110) surfaces
- Jun 22, 2010 Two-dimensional wetting:The role of atomic steps on the nucleation of thin water films on BaF[sub2](111) at ambient conditions
- Jun 13, 2010 Desarrollan nanocápsulas de carbono que podrían servir para tratar tumores
- Jun 08, 2010 Dr. Monica Lira-Cantu: "Application of Nb-doped Ti02/Polymer in hybrid solar cells", invited conference at E-MRS Spring Meeting 2010, Strasbourg, France.
- Jun 07, 2010 Two-Dimensional Phase Behavior of a Bimolecular Porphyrin System at the Solid-Vacuum Interface.
- May 25, 2010 Topology of the polarization field in ferroelectric nanowires from first principles
- May 14, 2010 Modeling graphene-based nanoelectromechanical devices
- May 13, 2010 Robust Spin Polarization and Spin Textures on Stepped Au(111) Surfaces
- May 11, 2010 Advances in layered oxide cathodes for intermediate temperature solid oxide fuel cells
- May 10, 2010 Quantum Transport in Graphene Nanoribbons: Effects of Edge: Reconstruction and Chemical Reactivity,
- Apr 29, 2010 Tuning the band gap of semiconducting carbon nanotube by an axial magnetic field
- Apr 29, 2010 Inelastic Transport in Vibrating Disordered Carbon Nanotubes: Scattering Times and Temperature-Dependent Decoherence Effects
- Apr 28, 2010 Nb-TiO2/polymer hybrid solar cells with photovoltaic response under inert atmosphere conditions
- Apr 28, 2010 Dye sensitized solar cells based on vertically-aligned ZnO nanorods: effect of UV light on power conversion efficiency and lifetime
- Apr 19, 2010 CIN2 Scientists participate at the 8th Fira Recerca en Directe 2010
- Apr 17, 2010 Organization and participation on Conference about Micro and Nanoencapsulation
- Apr 13, 2010 Plasmon-Induced Magneto-Optical Activity in Nanosized Gold Disks
- Apr 13, 2010 Optical Forces in Plasmonic Nanoparticle Dimers
- Apr 12, 2010 The flexoelectricity of barium and strontium titanates from first principles
- Mar 29, 2010 Develop a new method for making artificial snow more sustainable and economic
- Mar 22, 2010 CIN2 researchers comment on press about the inauguration of Alba Synchrotron
- Mar 15, 2010 CIN2 researcher comments a publication about Nanotubes
- Feb 12, 2010 Highlight in 'Physics' and PRB Editors' Suggestion: Effect of crystalline disorder on quantum tunneling in the single-molecule magnet Mn12 benzoate
- Jan 21, 2010 Enhanced Gold Nanoparticle Based ELISA for a Breast Cancer Biomarker
- Jan 12, 2010 Current-driven spin torque induced by the Rashba effect in a ferromagnetic metal layer
- Jan 04, 2010 Alignment of magnetic anisotropy axes in crystals of Mn12 acetate and Mn12-tBuAc molecular nanomagnets: Angle-dependent ac susceptibility study
Nov 15, 2010
An efficient implementation of a QM–MM method in SIESTA.
We present the major features of a new implementation of a QM-MM method that uses the DFT code SIESTA to treat the quantum mechanical subsystem and the AMBER force field to deal with the classical part. The computation of the electrostatic interaction has been completely revamped to treat periodic boundary conditions exactly, using a real-space grid that encompasses the whole system. Additionally, we present a new parallelization of the SIESTA grid operations that provides near-perfect load balancing for all the relevant operations and achieves a much better scalability, which is important for efficient massive QM-MM calculations in which the grid can potentially be very large.
