Chemistry and Material Sciences

From AnnualReport

• Ab Initio Based Polarizable Force Fields Parameterization for Ion-Water Interactions - Leader Name: Elvira Guardia, Leader Institution: UPC, Abstract: The present project is aimed to study the contribution of polarization in ion-water and water-water interactions. The main ...

• Ab initio Molecular Dynamics Simulations Of Ru-Catalyzed Olefin Metathesis Reactions - Leader Name: Luigi Cavallo, Leader Institution: University of Salerno, Abstract: We investigated the dynamic behavior of Ru-complexes relevant to olefin metathesis, the Nobel 2005 reaction. This reaction ...

• Ab-initio Phase Behaviour Of Light Alkali Metals - Leader Name: Eduardo Robert Hernández, Leader Institution: ICMAB, Abstract: In this activity we have used ab initio molecular dynamics simulations of the melting of lithium at pressures ranging from ...

• Accurate Methods For The Theoretical Prediction Of Polymorphic Crystalline Materials Of Technological Interest - Leader Name: Juan Jose Novoa Vide, Leader Institution: University of Barcelona, Abstract: This project is part of a long term research line devoted to the accurate prediction of the polymorphic forms ...

• Alternative Energy Resources - Computational Studies Of Metal Organic Framework Materials For Hydrogen Storage - Leader Name: Michele Parrinello, Leader Institution: Department of Chemistry and Applied Biosciences, ETH Zurich, Abstract: ...

• Clusters As Building Blocks In Nanotechnology: Fragmentation And Self Assembling - Leader Name: Manuel Alcami Pertejo, Leader Institution: UAM, Abstract: ...

• Computational Design Of New Catalysts Based On Nanoparticles - Leader Name: Francesc Illas, Leader Institution: Universitat de Barcelona, Abstract: The catalytic performance of supported metals is strongly dependent on the particle size, on the chemical nature ...

• Computational Modeling Of Enantioselective Hydrogenation - Leader Name: Feliu Maseras, Leader Institution: Institute of Chemical Research of Catalonia (ICIQ), Abstract: ...

• Computational Modelling of Polyoxoanions Adsorbed On Metallic Surfaces - Leader Name: Poblet, Josep M., Leader Institution: Universitat Rovira i Virgili, Abstract: ...

• Computational Modelling Of Selective C-H Activation - Leader Name: Feliu Maseras, Leader Institution: Institute of Chemical Research of Catalonia (ICIQ), Abstract: Selective C-H activation under mild conditions is one of the holy grails of organic chemistry. Ideally, an ...

• Computational Survey Of The Unique Catalytic Properties Of Metal Organic Frameworks - Leader Name: Michele Parrinello, Leader Institution: Department of Chemistry and Applied Biosciences, ETH Zurich, Abstract: ...

• Coupling Of Gold Catalyzed Hydrogenations And Oxidations In Single-pot Processes - Leader Name: Avelino Corma Canós, Leader Institution: Instituto de Tecnología Química UPV-CSIC, Abstract: ...

• Cubic Molecular Nano-Containers As Selective Fullerene Hosts - Leader Name: Josep M. Luis, Leader Institution: Universitat de Girona, Abstract: Size-selective fullerene recognition and host inside porphyrin-based supramolecular cubes is targeted. We ...

• Design Of Fullerene-based Materials For Photonic Applications - Leader Name: Manthos Papadopoulos, Leader Institution: NHRF, Abstract: The goal of this project was the design of fullerene-based materials for photonic applications. Key parameters for such ...

• DFT Calculation Of Defects, Electronic Structure And Reactivity In Redox-active Oxide Catalysts - Leader Name: : José Carlos Conesa, Leader Institution: Instituto de Catálisis y Petroleoquímica, CSIC, Abstract: Inter-phase relationships are important for the activity of oxide catalysts such as those based on CeO2 and TiO2. This ...

• DNA Replication: Estimating the Effects And Interplay Of Solvation, Pi-Stacking, Hydrogen Bonding And Selectivity - Leader Name: : Jordi Poater, Leader Institution: Universitat de Girona, Abstract: DNA replication is at the core of life and strongly appeals to the imagination. It is also a textbook example of template ...

• Dye-Sensitized Solar Cells: Model Quantum Simulations Of The Electrode Structure And Dye-Electrode Interactions - Leader Name: : Javier Fdez Sanz, Leader Institution: Universidad de Sevilla, Abstract: ...

• Effect Of The Coriolis Coupling On The Dynamics Of The N+N2 Reaction - Leader Name: : Ernesto Garcia, Leader Institution: Universidad del País Vasco, Abstract: ...

• First Principles Study On The Activity And Selectivity Of Pd-Au Alloys: 3rd Application Period - Leader Name: Nuria Lopez, Leader Institution: ICIQ, Abstract: Our project has been based on the study of chemical properties of metal surfaces, alloys and oxides that can behave as ...

• HCN Synthesis On Metals And Complex Materials: A Density Functional Theory Approach: Second Period - Leader Name: Nuria Lopez, Leader Institution: ICIQ, Abstract: Our project has been based in the study of chemical properties of metal surfaces, alloys and oxides ...

• Implementation Of A Time-dependent Quantum Code For Tetraatomic - Leader Name: Amaia Saracibar, Leader Institution: Universidad del País Vasco, Abstract: ...

• Interaction Of Atoms And Molecules With Metals And Metallic Oxides Characterized By First-principles Calculations And Simulations Of Surface Imaging Techniques - Leader Name: Ruben Perez, Leader Institution: Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Abstract: The common purpose of this activity is to gain insight into the interaction of atoms and molecules with metals ...

• Large Scale Simulations Of Solvation Effects In The Structure And Dynamics Of Weakly Bound Clusters - Leader Name: Alberto García Vela, Leader Institution: Instituto de Matemáticas y Física Fundamental, Abstract: Two research lines have been pursued in this activity in 2009. On the one hand the role of orbiting resonances embedded ...

• Ligand Exchange Mechanisms In Chemical Systems Of Pharmacological Interest - Leader Name: Enrique Sánchez Marcos, Leader Institution: Universidad de Sevilla, Abstract: ...

• Magnetic Properties Of Large Single Molecule Magnets - Leader Name: Eliseo Ruiz, Leader Institution: Universitat de Barcelona, Abstract: Some polynuclear transition metal complexes, usually known as single-molecule magnets (SMM), show a slow ...

• Metal Clusters On Oxide Ultra-thin Films: The Way Towards New Materials With Unprecedented Properties - Leader Name: Gianfranco Pacchioni, Leader Institution: Università Milano Bicocca, Abstract: The activity is aimed at the identification of the mechanisms of nucleation, growth, and reactivity of metal nanoclusters ...

• Model Bottom-up Nanotechnology For The Development Of Silicon And III-V Nanowires Aimed For Nanodevices - Leader Name: Albert Cirera Hernández, Leader Institution: Universitat de Barcelona, Abstract: We report on the effect of Mg doping on the properties of GaN nanowires grown by plasma assisted molecular beam ...

• Molecular Dynamics Simulations For The Study Of Electroporation In Cholesterol-containing Membranes - Leader Name: Ramon Reigada, Leader Institution: University of Barcelona, Abstract: We present a numerical study of pore formation in lipid bilayers containing cholesterol (Chol) and ...

• Montmorillonite Clay Catalyzed Synthesis Of RNA Oligomers - Leader Name: Mariona Sodupe, Leader Institution: UAB, Abstract: Montmorillonite has been recognized as a potential prebiotic catalyst in the formation of RNA oligonucleotides. In order ...

• Non-collinear Magnetism At Surfaces Driven By Spin-orbit Coupling - Leader Name: Jun.-Prof. Dr. Stefan Heinze, Leader Institution: University of Hamburg, Abstract: ...

• On The Understanding Of The Key Factors Controlling The Deactivation Pathways Of The Very Efficient For Olefin Metathesis Silica Supported Schrock Type Alkylidene Complex Es - Leader Name: Xavi Solans, Leader Institution: UAB, Abstract: ...

• Phase Change Materials From First Principles - Leader Name: Marco Bernasconi, Leader Institution: Department of Material Science, University of Milano-Bicocca, Abstract: Phase change materials are the active part of new non-volatile memories, the Phase Change Memory (PCM) device ...

• Properties of the metal / metal oxide interface. Simulation from first principles (cont). - Leader Name: Javier Fdez Sanz, Leader Institution: Universidad de Sevilla, Abstract: ...

• Reactivity, Synthesis And Storage Properties Of Nanostructures Characterized By First-principles Calculations And Scanning Probe Techniques - Leader Name: Ruben Perez, Leader Institution: Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Abstract: Our group explores with first-principles simulations how to exploit the distinctive electronic and mechanical ...

• Structural And Electronic Properties Of Liquid Semiconductors From First Principles - Leader Name: Eduardo Robert Hernández, Leader Institution: ICMAB, Abstract: In this activity we have used ab inito molecular dynamics simulations to study the structural and ...

• Study Of Elementary Processes In Heterogeneous Catalysis: Multidimensional Quantum Dynamics - Leader Name: Cristina Diaz, Leader Institution: Universidad Autónoma de Madrid, Abstract: We have performed six-dimensional quantum dynamics calculations on molecule/metal surface systems relevant ...

• Study Of The Exohedral Reactivity Of X3N@Ih-C80 (X=Sc, Lu, Gd) - Leader Name: dr. M. Swart, Leader Institution: Institute de Quimica Computacional (IQC), Universitat de Girona (UdG), Abstract: The aim of this activity is to study the exohedral Diels-Alder reactivity of the TNT endohedral metallofullerenes ...

• Super-lattices In Membranes Induced By Cholesterol: Importance Of Cholesterol Structure To Modulate Membrane Properties - Leader Name: Ramon Reigada, Leader Institution: University of Barcelona, Abstract: In lipid bilayers, cholesterol facilitates the formation of the liquid-ordered phase and enables the formation of laterally ...

• Supported Metal Nanoparticles As Chemoselective Hydrogenation Catalysts - Leader Name: Avelino Corma Canós, Leader Institution: Instituto de Tecnología Química UPV-CSIC, Abstract: ...

• The Antioxidant Activity Of C60 Derivatives. A DFT Study On The Reaction Mechanism - Leader Name: Marcel Swart, Leader Institution: Universitat de Girona, Abstract: We have studied the mechanism of action for the antioxidant activity of C60 derivatives at the BP86/TZP level ...

• The Antioxidant Effects Of C60 Derivatives. A DFT Study Of The Reaction Mechanism - Leader Name: Miquel Solà, Leader Institution: University of Girona, Abstract: ...

• The Shilov Reaction: Alkane C-H Activation In Aqueous Solution - Leader Name: Gregori Ujaque, Leader Institution: UAB, Abstract: The Shilov reaction is one of the paradigmatic processes in homogeneous catalysis. Despite of being ...

• Understanding The Optical Conductivity Spectra In Layered Organic Crystals - Leader Name: Jaime Merino, Leader Institution: Universidad Autónoma de Madrid, Abstract: ...

• Understanding The Shilov Reaction: Alkane C-H Activation In Aqueous Solution - Leader Name: Gregori Ujaque, Leader Institution: UAB, Abstract: The Shilov reaction is one of the paradigmatic processes in homogeneous catalysis. Despite of being the first ...

• Wide Bite-angle Ligands: New Catalysts For Old And New Reactions - Leader Name: Carles Bo Jane, Leader Institution: ICIQ, Abstract: Homogeneous catalysis using transition metal complexes is a key area of research in modern chemistry. Many ...