Theory And Simulation

Theory And Simulation

El grupo se centra en el estudio teórico de la estructura atómica y electrónica de sistemas de nanoescala, como la dinámica en respuesta a las condiciones externas. Nuestras actividades incluyen el desarrollo de métodos y herramientas de simulación, así como la aplicación de éstos a los problemas como los fenómenos de transporte electrónico a escala nanométrica, la simulación de imágenes de STM y espectros de STS, o la interacción de las moléculas con las superficies, entre muchos otros.

Novedades del grupo

Interaction and Reactions of Atoms at Graphenic SurfacesSEMINAR > Interaction and Reactions of Atoms at Graphenic Surfaces
Friday, June 18, 12h00, IFAE: DOMINIQUE TEILLET-BILLY, Institut de Sciences Moléculaires d'Orsay CNRS et Université Paris-Sud

On the origin of the quasi-universality of the graphene minimal conductivitySEMINAR > On the origin of the quasi-universality of the graphene minimal conductivity
Thursday, June 3, 10h:00, ICMAB: JUAN JOSE PALACIOS. Dpto. Física de la Materia Condensada. Universidad Autónoma de Madrid.

Single Atom Spin Detection of Quantum Magnets Embedded in a SemiconductorSEMINAR > Single Atom Spin Detection of Quantum Magnets Embedded in a Semiconductor
Friday, July 9, 12h:00, IFAE: ALEXANDER AKO KHAJETOORIANS, Institute of Applied Physics, University of Hamburg, Germany.

Modeling graphene-based nanoelectromechanical devicesNEWS > Modeling graphene-based nanoelectromechanical devices
We report on a theoretical study of charge transport properties of graphene nanoribbons under external mechanical stress. The influence o...

Quantum Transport in Graphene Nanoribbons: Effects of Edge: Reconstruction and Chemical Reactivity, NEWS > Quantum Transport in Graphene Nanoribbons: Effects of Edge: Reconstruction and Chemical Reactivity,
We present first-principles transport calculations of graphene nanoribbons with chemically reconstructed edge profiles. Depending on the ...

Tuning the band gap of semiconducting carbon nanotube by an axial magnetic fieldNEWS > Tuning the band gap of semiconducting carbon nanotube by an axial magnetic field
We have investigated the magnetic field dependence of transfer characteristics of a device fabricated in a configuration of ...

Inelastic Transport in Vibrating Disordered Carbon Nanotubes: Scattering Times and Temperature-Dependent...NEWS > Inelastic Transport in Vibrating Disordered Carbon Nanotubes: Scattering Times and Temperature-Dependent...
By using an order N quantum transport methodology, and treating on the same footing static and dynamical disorders, we repor...

Designing molecular spintronic devices in the coherent tunneling regimeSEMINAR > Designing molecular spintronic devices in the coherent tunneling regime
Friday, April 16, 12h:00, IFAE: CARMEN HERRMANN, Dept. of Chemistry, Northwestern University

Theory of spin-polarized scanning tunneling microscopy applied to local spinsSEMINAR > Theory of spin-polarized scanning tunneling microscopy applied to local spins
Friday, April 9, 12h:00, IFAE: JONAS FRANSSON, Dept. Physics and Astronomy, Uppsala University

CIN2 researcher comments a publication about NanotubesNEWS > CIN2 researcher comments a publication about Nanotubes
Stephan Roche, member of the Theory and Simulation group at CIN2 (CSIC-ICN) talks on the newspaper 'El País' about a pa...

Effects of magnetism on transport properties of single moleculesSEMINAR > Effects of magnetism on transport properties of single molecules
Friday, March 19, 12h:00, ICMAB: FERDINAND EVERS, from Institut fuer Theorie der Kondensierten Materie und Institute of Nanotechnology,...

Mesoscopic Quantum Transport in Low-dimensional MaterialsNEWS > Mesoscopic Quantum Transport in Low-dimensional Materials
Stephan Roche, member of the Theory and Simulation group at CIN2 (CSIC-ICN), lectures the seminar 'Mesoscopic Quantum Transport in Lo...

Cover paper at Física y SociedadNEWS > Cover paper at Física y Sociedad
Stephan Roche, member of the Theory and Simulation group at CIN2 (CSIC-ICN), together with Adrian Bachtold, leader of the Quantum Na...

Organizing committee at ElecMol'10NEWS > Organizing committee at ElecMol'10
Stephan Roche, member of the Theory and Simulation Group at CIN2 (CSIC-ICN) will be part of the Organizing commitee at ElecMol'10, the 5t...

Propagative Landau States and Fermi Level Pinning in Carbon NanotubesNEWS > Propagative Landau States and Fermi Level Pinning in Carbon Nanotubes
Stephan Roche, member of the Theory and Simulation Group at CIN2 (CSIC-ICN), together with other researchers from Universit&...

Co-Editor of the journal EPLNEWS > Co-Editor of the journal EPL
The Executive Committee of the European Physical Society has appointed Prof. Pablo Ordejón, leader of the Theory and Simulation gr...

Talk on NANO2CSFNEWS > Talk on NANO2CSF
Miguel Alonso Pruneda, member of the Theory and Simulation group at CIN2 (CSIC-ICN), lectured 'Calculations of optical properties from...

First-principles study of divacancy defects in ferroelectric lead titanate and their role in the up-down...SEMINAR > First-principles study of divacancy defects in ferroelectric lead titanate and their role in the up-down...
Thursday December 17 12:00, IFAE: OSCAR PAZ, Department of Physics and Astronomy Rutgers, The State University of New Jersey

Conference on NordsForsk spintronics workshopNEWS > Conference on NordsForsk spintronics workshop
Nicolás Lorente, member of the Theory and Simulation group at CIN2 (CSIC-ICN), particpated with the conference 'Strong cou...

Efficient Spin Transitions in Inelastic Electron Tunneling SpectroscopyNEWS > Efficient Spin Transitions in Inelastic Electron Tunneling Spectroscopy
NIcolas Lorente, member of the Theory and Simulation Group at CIN2 (CSIC-ICN), together with Jean-Pierre Gauyacq, from CNRS,...

Exploring the metallo-organic interface of archetype molecules (specifically CuPc and PTCDA) on Cu(111)SEMINAR > Exploring the metallo-organic interface of archetype molecules (specifically CuPc and PTCDA) on Cu(111)
Friday November 6, 12:00, IFAE: Dr. Hatice Karacuban, Fachbereich Physik, Universität Duisburg-Essen

Lecture on Energy dissipation at SurfacesNEWS > Lecture on Energy dissipation at Surfaces
Nicolás Lorente, member of the Theory and Simulation group at CIN2 (CSIC-ICN), lectured 'Vibrational excitation by tunneling e...

Carbon-based Nanosciences & Nanotechnologies: Nanotubes and Graphene at the HeartSEMINAR > Carbon-based Nanosciences & Nanotechnologies: Nanotubes and Graphene at the Heart
Friday October 16, 12:00, IFAE: STEPHAN ROCHE*, Member of the Theory and Simulation Group at CIN2 (CSIC-ICN)

Conference on CECAM workshopNEWS > Conference on CECAM workshop
Nicolás Lorente, member of the Theory and Simulation group at CIN2 (CSIC-ICN) participated with the conference 'Mole...

Mariví Fernández-SerraVISITOR > Mariví Fernández-Serra
Working with the 'Theory and Simulation' group at CIN2 (CSIC-ICN) on photocatalysis and Molecular Dynamics simulations of water on s...

Andreas Sonntag and Johannes SchaffertVISITOR > Andreas Sonntag and Johannes Schaffert
Andreas Sonntag and Johannes Schaffert, from Universität Duisburg-Essen, will stay here for a Collaboration theory at CIN2 with Pr...

Mads BrandbygeVISITOR > Mads Brandbyge
Mads Brandbyge, from Danmarks Tekniske Universitet, Institut for Mikro- og Nanoteknologi, will be during July for New tools in electron...

Structure and dynamics of interfacial water from ab initio molecular dynamicsSEMINAR > Structure and dynamics of interfacial water from ab initio molecular dynamics
Thursday 2nd July, 12:00, IFAE: MARIVÍ FERNÁNDEZ-SERRA, Dept. of Physics & Astronomy SUNY, Stony Brook NY

Solid-state physics: Lost magnetic momentsNEWS > Solid-state physics: Lost magnetic moments
Richard Korytár and Nicolás Lorente, members of the Theory and Simulation Group at CIN2 (CSIC-ICN), published the news ...

Introductory course of SIESTACOURSE > Introductory course of SIESTA
Pablo Ordejón, leader of the Theory and Simulation group at CIN2 (CSIC-ICN), is one of the organizers of the SIESTA Co...

Bottom-up creation of single magnetic molecules with a scanning tunneling microscopeSEMINAR > Bottom-up creation of single magnetic molecules with a scanning tunneling microscope
DR. DANIEL WEGNER (University of California at Berkeley), March, 20th, 2009, 12:00h, IF...

Prof. Emilio ArtachoVISITOR > Prof. Emilio Artacho
Collaboration with J. Fraxedas and P. Ordejón, Leaders of Small Molecules on surfaces ...

The SIESTA method; developments and applicability, selected as one of the Top Papers in 2008NEWS > The SIESTA method; developments and applicability, selected as one of the Top Papers in 2008
Pablo Ordejón, leader of the Theory and Simulation Group at CIN2 and other researchers are authors of ...

Simulating the Dynamics of Atoms and Electrons in Nanoscale Systems SEMINAR > Simulating the Dynamics of Atoms and Electrons in Nanoscale Systems
PROF. PABLO ORDEJÓN (Theory and Simulation Group Leader at CIN2), Feb...

Quantum Magnetism and Spin Coupling at the Atomic ScaleSEMINAR > Quantum Magnetism and Spin Coupling at the Atomic Scale
Sebastian Loth (IBM Research Division Almaden Research Center, San Jose, USA), December...

How Solvent Controls Electronic Energy Transfer and Light HarvestingSEMINAR > How Solvent Controls Electronic Energy Transfer and Light Harvesting
CARLES CURUTCHET (Department of Chemistry, University of Toronto) Desemb...

Low-Energy Electron Driven Processes in Ices: Surfaces Functionalization and Syntheis Reactions SEMINAR > Low-Energy Electron Driven Processes in Ices: Surfaces Functionalization and Syntheis Reactions
Anne Lafosse - Laboratoire de Collisions Atomiques et Moléculaires - Universit&e...

Highly Conductive Single Molecule Junctions Without Anchoring Groups SEMINAR > Highly Conductive Single Molecule Junctions Without Anchoring Groups
Jan M. van Ruitenbeek - Atomic and Molecular Conductors Universiteit Leiden ...

Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale JunctionsNEWS > Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions
Nicolás Lorente, member of the Theory and Simulation group at CIN2 (CSIC-ICN), together with other researchers, published the pa...

Organising Atoms, Clusters and Proteins on Surfaces SEMINAR > Organising Atoms, Clusters and Proteins on Surfaces
Richard E. Palmer, Nanoscale Physics Research Laboratory, The University of Birmingham, UK...

Inelastic Tunneling Processes for Single Molecule on Metal Surfaces SEMINAR > Inelastic Tunneling Processes for Single Molecule on Metal Surfaces
Maki Kawai, Department of Advanced Materials Science, the University of Tokyo, ICMAB, A...

Reducing the Molecule-Substrate Coupling in C60-Based Nanostructures by Molecular InteractionsNEWS > Reducing the Molecule-Substrate Coupling in C60-Based Nanostructures by Molecular Interactions
Nicolás Lorente, member of the Theory and Simulation group at CIN2 (CSIC-ICN), together with other researchers, published the pa...