Chemistry and Material Sciences | Annual Report 2008

Chemistry and Material Sciences


Ab Initio Based Polarizable Force Fields Parametrization for Ion-Water Interactions Leader: Elvira Guardia Leader institution: Universitat Politècnica de Catalunya Abstract The present project is aimed to study the contribution of polarization in ion-water and water-water interactions. The main goal is to design classical polarizable force fields which could reproduce the... Ab initio simulation of amorphous silica surface and its interaction with biological molecules Leader: Mariona Sodupe Leader institution: UAB Abstract The contact between surfaces of inorganic materials and fluids containing biologically relevant molecules like proteins is of extraordinary relevance in medical industries, biotechnology and also in proteomics. Particularly interesting are the... Ab-initio phase behaviour of light alkali metals Leader: Eduardo R. Hernandez Leader institution: Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC) Abstract The aim of this project is to study, by means of first principles molecular dynamics simulations, the phase behaviour of light alkali metals, in particular Lithium (Li) and Sodium (... Accurate methods for the theoretical prediction of polymorphic crystalline materials of technological interest Leader: Juan J. Novoa Leader institution: Univ. Barcelona Abstract This project is part of a long term research line devoted to the accurate prediction of the polymorphic forms of crystals of technological interest (that is, having conducting, superconducting, magnetic, or pharmacological... Computational design of biosensors for explosives detection Leader: Alfonso Jaramillo Leader institution: Ecole Polytechnique (France) Abstract The group developed a high performance computational biology project to design novel biosensors, based on natural ribose sensors (RBP), for non natural molecules such as commonly used explosives (e.g. RDX and 2,4DNT... Computational design of new catalysts based on nanoparticles Leader: Francesc Illas Leader institution: Universitat de Barcelona Abstract Catalytic performance of ceria-supported metals can be dramatically improved when the support is in the form of nanoparticles rather than bulky samples. To rationalize this finding, ceria nanoparticle models are required... Computational modeling of enantioselective hydrogenation Leader: Feliu Maseras Leader institution: Institut Català Investigació Química (ICIQ) Abstract Rhodium-catalyzed enantioselective hydrogenation is one of the most succesful examples of highly efficient asymmetric catalysis. There is still however a high demand for new ligands... CPMD study of factors affecting the potential pharmacological activity of planar metal complexes. Leader: Enrique Sánchez Marcos Leader institution: Universidad de Sevilla Images J.Chem.Theory Comput. 2008: jctc08.pdf Other information ChemPhysChem 2008 paper: chemphyschem.pdf Cubic Molecular Nano-Containers as Selective Fullerene Hosts Leader: Josep M. Luis Leader institution: Institute of Computational Chemistry, University of Girona. Abstract Size-selective fullerene purification benefiting from supramolecular fullerene-porphyrin interactions is targeted. The group prepared polyfunctional porphyrin-based molecular cubes with... Design of fullerene-based materials for photonic applications Leader: Manthos G. Papadopoulos Leader institution: National Hellenic Research Foundation Abstract The goal of this project is the design of fullerene-based materials for photonic applications. Key parameters for such a design are the nonlinear optical properties (NLO). Since the systems of... Development of force fields for simulations of substrates and reaction intermediates-photocatalyst-zeolite interactions Leader: Sofia Calero Leader institution: UPO Abstract The overall aim of this project is to provide a sound basis for the development of new multifunctional nanostructured materials. The group focuses on materials that can, on the one hand, function as a photocatalyst and, on the other hand, act... Effects of Cholesterol and headgroup on the structural properties of cell membranes (continuation) Leader: Ramon Reigada Sanz Leader institution: Physical Chemistry Department of the University of Barcelona Abstract Over the last decade, the concept of the membrane as a simple and static border has been substituted by it being regarded as a complex and dynamic interface. The internal... Endohedral Fullerene Chemistry: Exohedral Reactivity of M3n@C78 (M=Sc And Y) as Compared to That of C78 Leader: Miquel Solà Puig Leader institution: Universitat de Girona Abstract The aim of this activity is to study the exohedral reactivity of the endohedral compound D3h'-Y3N@C78. As the metal cluster encapsulated inside the cage has a pyramidal structure, it clearly produces two... Endohedral fullerene chemistry: exohedral reactivity of Ng2@C60 (Ng= He, Ne, Ar and Kr) Leader: Miquel Solà Puig Leader institution: Universitat de Girona Abstract The aim of this activity is to study the exohedral reactivity of the endohedral compounds Ng2@C60, Ng= He, Ne, Ar and Kr. In particular, the project aims to study not only the thermodynamics but also the kinetics of... Exploring complex catalytic sytems by first principle methods using realistic models Leader: Francesc Illas i Riera Leader institution: Universtitat de Barcelona (Dept. Quimica Fisica & IQTCUB) Abstract Catalytic systems exhibit a high degree of complexity which involve the properties of metallic particles usually supported on oxides or carbides. Indeed these properties are... Ferroelectricity and magnetism: Coupling mechanisms from ab-initio studies Leader: Silvia Picozzi Leader institution: CNR-INFM Abstract First-principles calculations within the density functional theory were performed for magnetically ordered compounds in which a ferroelectric polarization is induced as a consequence of the breaking of inversion symmetry by the... ffect of the total angular momentum on the dynamics of the H2+H2 system Leader: Ernesto García Para Leader institution: Universidad del País Vasco Abstract The study of the collisions between two hydrogen molecules is particularly relevant to the modeling of some gas phase systems of technological importance (such as cold plasmas and spacecraft reentering... First principles study on the activity and selectivity of Pd-Au alloys Leader: Nuria Lopez Leader institution: ICIQ Abstract PdAu alloys show a high selectivity in a number of processes including the synthesis of vinyl acetate (VA). VA is a monomer found in several plastics. By means of Density Functional Theory and the massive use of the RES resources the Group... First-principles calculations for the electronic structure of semiconductor nanowires Leader: Manuel Maria Gonzalez Alemany Leader institution: Departamento de Fisica de la Materia Condensada, Facultad de Fisica, Universidad de Santiago de Compostela Abstract Semiconductor nanowires are one-dimensional nanostructures that constitute ideal building blocks for highly integrated... From highly charged aqua ions to polioxoanions in aqueous solutions: An AIMD path Leader: Regla Ayala Espinar Leader institution: Instituto de Ciencia de Materiales de Sevilla (ICMSE) Abstract The Theory of Electrolytic Dissociation proposed by Arrhenius established a well defined separation between cations and anions. Their different sign and hydration properties have led to... Interaction of Atoms and Molecules with metals and metallic oxides characterized by first-principles calculations and simulations of surface imaging techniques Leader: Ruben Perez Leader institution: Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid Abstract The goal of the project is to gain insight into the interaction of atoms and molecules with metals and metallic oxides combining first-principles simulations with... Investigation of the Intrinsic Connectivity of Metal Aquaions and Polyoxoanions in Aqueous Solutions by means of Ab initio MD simulations. Leader: Regla Ayala Espinar Leader institution: Instituto de Ciencia de Materiales de Sevilla (ICMSE) Abstract The Theory of Electrolytic Dissociation proposed by Arrhenius established a well defined separation between cations and anions. Their different sign and hydration properties have led to... Large scale simulations of solvation effects in the structure and dynamics of weakly bound clusters Leader: Alberto García Vela Leader institution: Instituto de Matemáticas y Física Fundamental Abstract The orbiting resonances suported by the weak van der Waals interaction between I_2 and He will be investigated. Such resonances will be explored in two different scenarios. On... Large scale simulations of solvation effects in the structure and dynamics of weakly bound clusters Leader: Alberto García Vela Leader institution: Instituto de Matemáticas y Física Fundamental Abstract The activity the electronically nonadiabatic photodissociation of the (HBr)_2 cluster will be investigated. This system belongs to the same family of hydrogen halide clusters... Magnetic Properties of large Single Molecule Magnets Leader: Eliseo Ruiz Leader institution: UB Abstract Some polynuclear transition metal complexes, usually known as single molecule magnets (SMM), show a slow relaxation of the magnetization and, as a result, each individual molecule behaves as a magnet. The main requirement for a polynuclear complex... Metal clusters on oxide ultra-thin films: the way towards new materials with unprecedented properties Leader: Gianfranco Pacchioni Leader institution: Università di Milano-Bicocca Abstract The project is aimed at the identification of the mechanisms of nucleation, growth, and reactivity of metal nanoclusters supported on oxide surfaces and thin films. Combining theory with experiment it is... Molecular dynamics study of the CO2, CH4, and H2 clathrates Leader: sergey.vy@catalonia.net Leader institution: Universitat de Girona Abstract This project proposes a theoretical investigation of the thermodynamics and kinetics of the materials based on clathrate hydrates. The thermodynamics of methane hydrates will be studied using geometry optimization as... Montmorillonite clay catalyzed synthesis of RNA oligomers Leader: Mariona Sodupe Roure Leader institution: Universitat Autònoma Barcelona Abstract Montmorillonite has been recognized as a potential prebiotic catalyst in the formation of RNA oligonucleotides. In order to understand the role of montmorillonite in the polymerization process of... Non-collinear magnetism at surfaces driven by spin-orbit coupling Leader: Jun.-Prof. Dr. Stefan Heinze Leader institution: University of Hamburg Abstract Recently, much attention has been attracted by ultra-thin magnetic films on strongly interacting substrates such as W, Ir, or Pt which possess a very strong spin-orbit coupling (SOC) that forms the basis of... 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: Xavier Solans-Monfort Leader institution: Universitat Autònoma de Barcelona Abstract A large variety of silica supported Schrock type olefin metathesis catalysts, directly anchored to the surface via a SiO-M bond, [(SiO)M(ER1)(CHtBu)(X)], have been prepared and shown to display... Phase Change Materials from First Principles Leader: 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 which exploits the change in conductivity between the crystalline metallic... Photoreactivity, reactivity, and control of molecules adsorbed on metal and metal-oxide surfaces from first principles Leader: Pilar de Lara Castells Leader institution: CSIC Abstract This project addresses the detailed quantum-mechanical simulation of the photo-reactivity, reactivity and control of molecules on metal-oxides and metal surfaces. A complete treatment must consider the electronic structure and... Propiedades de la interfase metal/ óxido metálico. Simulación a partir de primeros principios (cont) Leader: Javier Fernandez Sanz Leader institution: US Abstract First principles simulations of the metal/metal-oxide interface. C and N doping of the TiO2(110) rutile surface and interaction with Au deposited clusters. An exhaustive investigation of the electronic properties of N and C doped TiO2(... Quantum Chemical Study of Self Assembled Monolayers of Mixed Thiols on Noble Metal and Metal Oxide Surfaces Leader: Frederik Tielens Leader institution: Universite Pierre et Marie Curie-Paris Quantum rate coefficients for the N+N2 reaction Leader: Ernesto García Para Leader institution: Universidad del País Vasco Abstract Accurate rate coefficients are extremely important in plasma, combustion and atmospheric chemistry modelling. In particular, the project aims at calculating rate coefficients for the exchange reaction... Reactivity of organic and organometallic molecules inside nano-sized molecular vessels Leader: Carles Bo Jane Leader institution: ICIQ Abstract The use of molecular vessels and supramolecular assemblies to include or encapsulate transition metal complexes has received considerable attention over the last two decades. Numerous examples have been reported where inclusion of a... Selective hydrogenation of nitroaromatics catalyzed by gold Leader: Avelino Corma Canós Leader institution: Instituto de Tecnología Química UPV-CSIC Abstract To understand the catalytic behaviour of supported Au nanoparticles and improve their activity and selectivity, the Group studied the mechanism of selective hydrogenation of the... Super-lattices in membranes induced by cholesterol: Importance of cholesterol structure to modulate membrane properties Leader: Dr. Ramon Reigada Sanz Leader institution: Physical Chemistry Department of the University of Barcelona Abstract The cell membrane is considered a complex and dynamic interface. The distribution of the components of the membrane have been proven to show different levels of spatial-temporal... Supported metal nanoparticles as chemoselective hydrogenation catalysts Leader: Avelino Corma Canós Leader institution: Istituto de Tecnología Química, UPV-CSIC Abstract Selective hydrogenation of multifunctional molecules is an important target for research in catalysis and the industrial production of fine chemicals. While gold nanoparticles... Synthesis of new high-pore-volume zeolitic topologies Leader: German Sastre Navarro Leader institution: Instituto de Tecnologia Quimica UPV-CSIC Abstract Zeolites are amongst the most important of industrial solid-acid catalysts, with many applications in the petroleum and chemical industries. Bronsted acidity gives zeolites the possibility of acidic... The antioxidant effects of C60 derivatives. A DFT study of the reaction mechanism Leader: Miquel Solà Puig Leader institution: Institut de Química Computacional, Universitat de Girona Abstract The aim of this project is to study the reaction mechanism behind the antioxidant reactions of C60 derivatives, especially for biologically important radicals such as... The Chemistry of RuO2(110) in Selective Oxidations Leader: Nuria Lopez Leader institution: ICIQ Abstract This project aims to investigate through the use of Density Functional Theory applied to slabs the chemical properties of RuO2 surfaces. RuO2 is isomorph to TiO2 but the physical properties of both surfaces are rather different. RuO2 surfaces... The Chemistry of RuO2(110) in Selective Oxidations and Extension to ruthenium oxide coatings Leader: Nuria Lopez Leader institution: ICIQ Abstract This project aims to investigate through the use of Density Functional Theory applied to slabs the chemical properties of RuO2 catalyst. Different oxidation processes on the surface (ammonia, hydrogen, ethylene and small alcohols) will be... The Chemistry of RuO2(110) in Selective Oxidations: from three-dimensional to isolated (0D) species Leader: Nuria Lopez Leader institution: ICIQ Abstract Density Functional Theory was applied to slabs to describe the oxidation properties of RuO2 in different processes involving small molecules. Since ruthenium is an expensive material the project will investigate different models that contain... Theoretical insights into the mechanism of asymmetric aldol organocatalysis in water Leader: Marco Masia Leader institution: Universita di Sassari Abstract The development of small organic molecules that catalyze enantioselective reactions in water is currently a highly sought goal in chemistry. In particular, the asymetric organocatalytic aldol reaction, which is a synthetically... Theoretical investigation of metal-exchanged zeolites Leader: Petr Nachtigall Leader institution: Institute of Organic Chemistry and Biochemistry Abstract It often happens that the IR spectra of CO/M-zeolites show bands (or shoulders) within a frequency range intermediate between the value for free CO and that shown by the blue-shifted M+••... Unraveling the molecular mechanisms of heterogeneous catalysis by combination of computational modeling and controlled experiment in model systems Leader: Francesc Illas Riera Leader institution: Universitat de Barcelona Abstract The molecular mechanism of heterogeneously catalyzed reactions of technological interest are investigated using density functional theory (DFT) based calculations and ab initio molecular dynamics also based on DFT....

Ab Initio Based Polarizable Force Fields Parametrization for Ion-Water Interactions

Leader: Elvira Guardia Leader institution: Universitat Politècnica de Catalunya Abstract The present project is aimed to study the contribution of polarization in ion-water and water-water interactions. The main goal is to design classical polarizable force fields which could reproduce the...

Ab initio simulation of amorphous silica surface and its interaction with biological molecules

Leader: Mariona Sodupe Leader institution: UAB Abstract The contact between surfaces of inorganic materials and fluids containing biologically relevant molecules like proteins is of extraordinary relevance in medical industries, biotechnology and also in proteomics. Particularly interesting are the...

Ab-initio phase behaviour of light alkali metals

Leader: Eduardo R. Hernandez Leader institution: Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC) Abstract The aim of this project is to study, by means of first principles molecular dynamics simulations, the phase behaviour of light alkali metals, in particular Lithium (Li) and Sodium (...

Accurate methods for the theoretical prediction of polymorphic crystalline materials of technological interest

Leader: Juan J. Novoa Leader institution: Univ. Barcelona Abstract This project is part of a long term research line devoted to the accurate prediction of the polymorphic forms of crystals of technological interest (that is, having conducting, superconducting, magnetic, or pharmacological...

Computational design of biosensors for explosives detection

Leader: Alfonso Jaramillo Leader institution: Ecole Polytechnique (France) Abstract The group developed a high performance computational biology project to design novel biosensors, based on natural ribose sensors (RBP), for non natural molecules such as commonly used explosives (e.g. RDX and 2,4DNT...

Computational design of new catalysts based on nanoparticles

Leader: Francesc Illas Leader institution: Universitat de Barcelona Abstract Catalytic performance of ceria-supported metals can be dramatically improved when the support is in the form of nanoparticles rather than bulky samples. To rationalize this finding, ceria nanoparticle models are required...

Computational modeling of enantioselective hydrogenation

Leader: Feliu Maseras Leader institution: Institut Català Investigació Química (ICIQ) Abstract Rhodium-catalyzed enantioselective hydrogenation is one of the most succesful examples of highly efficient asymmetric catalysis. There is still however a high demand for new ligands...

CPMD study of factors affecting the potential pharmacological activity of planar metal complexes.

Leader: Enrique Sánchez Marcos Leader institution: Universidad de Sevilla Images J.Chem.Theory Comput. 2008: jctc08.pdf Other information ChemPhysChem 2008 paper: chemphyschem.pdf

Cubic Molecular Nano-Containers as Selective Fullerene Hosts

Leader: Josep M. Luis Leader institution: Institute of Computational Chemistry, University of Girona. Abstract Size-selective fullerene purification benefiting from supramolecular fullerene-porphyrin interactions is targeted. The group prepared polyfunctional porphyrin-based molecular cubes with...

Design of fullerene-based materials for photonic applications

Leader: Manthos G. Papadopoulos Leader institution: National Hellenic Research Foundation Abstract The goal of this project is the design of fullerene-based materials for photonic applications. Key parameters for such a design are the nonlinear optical properties (NLO). Since the systems of...

Development of force fields for simulations of substrates and reaction intermediates-photocatalyst-zeolite interactions

Leader: Sofia Calero Leader institution: UPO Abstract The overall aim of this project is to provide a sound basis for the development of new multifunctional nanostructured materials. The group focuses on materials that can, on the one hand, function as a photocatalyst and, on the other hand, act...

Effects of Cholesterol and headgroup on the structural properties of cell membranes (continuation)

Leader: Ramon Reigada Sanz Leader institution: Physical Chemistry Department of the University of Barcelona Abstract Over the last decade, the concept of the membrane as a simple and static border has been substituted by it being regarded as a complex and dynamic interface. The internal...

Endohedral Fullerene Chemistry: Exohedral Reactivity of M3n@C78 (M=Sc And Y) as Compared to That of C78

Leader: Miquel Solà Puig Leader institution: Universitat de Girona Abstract The aim of this activity is to study the exohedral reactivity of the endohedral compound D3h'-Y3N@C78. As the metal cluster encapsulated inside the cage has a pyramidal structure, it clearly produces two...

Endohedral fullerene chemistry: exohedral reactivity of Ng2@C60 (Ng= He, Ne, Ar and Kr)

Leader: Miquel Solà Puig Leader institution: Universitat de Girona Abstract The aim of this activity is to study the exohedral reactivity of the endohedral compounds Ng2@C60, Ng= He, Ne, Ar and Kr. In particular, the project aims to study not only the thermodynamics but also the kinetics of...

Exploring complex catalytic sytems by first principle methods using realistic models

Leader: Francesc Illas i Riera Leader institution: Universtitat de Barcelona (Dept. Quimica Fisica & IQTCUB) Abstract Catalytic systems exhibit a high degree of complexity which involve the properties of metallic particles usually supported on oxides or carbides. Indeed these properties are...

Ferroelectricity and magnetism: Coupling mechanisms from ab-initio studies

Leader: Silvia Picozzi Leader institution: CNR-INFM Abstract First-principles calculations within the density functional theory were performed for magnetically ordered compounds in which a ferroelectric polarization is induced as a consequence of the breaking of inversion symmetry by the...

ffect of the total angular momentum on the dynamics of the H2+H2 system

Leader: Ernesto García Para Leader institution: Universidad del País Vasco Abstract The study of the collisions between two hydrogen molecules is particularly relevant to the modeling of some gas phase systems of technological importance (such as cold plasmas and spacecraft reentering...

First principles study on the activity and selectivity of Pd-Au alloys

Leader: Nuria Lopez Leader institution: ICIQ Abstract PdAu alloys show a high selectivity in a number of processes including the synthesis of vinyl acetate (VA). VA is a monomer found in several plastics. By means of Density Functional Theory and the massive use of the RES resources the Group...

First-principles calculations for the electronic structure of semiconductor nanowires

Leader: Manuel Maria Gonzalez Alemany Leader institution: Departamento de Fisica de la Materia Condensada, Facultad de Fisica, Universidad de Santiago de Compostela Abstract Semiconductor nanowires are one-dimensional nanostructures that constitute ideal building blocks for highly integrated...

From highly charged aqua ions to polioxoanions in aqueous solutions: An AIMD path

Leader: Regla Ayala Espinar Leader institution: Instituto de Ciencia de Materiales de Sevilla (ICMSE) Abstract The Theory of Electrolytic Dissociation proposed by Arrhenius established a well defined separation between cations and anions. Their different sign and hydration properties have led to...

Interaction of Atoms and Molecules with metals and metallic oxides characterized by first-principles calculations and simulations of surface imaging techniques

Leader: Ruben Perez Leader institution: Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid Abstract The goal of the project is to gain insight into the interaction of atoms and molecules with metals and metallic oxides combining first-principles simulations with...

Investigation of the Intrinsic Connectivity of Metal Aquaions and Polyoxoanions in Aqueous Solutions by means of Ab initio MD simulations.

Large scale simulations of solvation effects in the structure and dynamics of weakly bound clusters

Leader: Alberto García Vela Leader institution: Instituto de Matemáticas y Física Fundamental Abstract The orbiting resonances suported by the weak van der Waals interaction between I_2 and He will be investigated. Such resonances will be explored in two different scenarios. On...

Large scale simulations of solvation effects in the structure and dynamics of weakly bound clusters

Leader: Alberto García Vela Leader institution: Instituto de Matemáticas y Física Fundamental Abstract The activity the electronically nonadiabatic photodissociation of the (HBr)_2 cluster will be investigated. This system belongs to the same family of hydrogen halide clusters...

Magnetic Properties of large Single Molecule Magnets

Leader: Eliseo Ruiz Leader institution: UB Abstract Some polynuclear transition metal complexes, usually known as single molecule magnets (SMM), show a slow relaxation of the magnetization and, as a result, each individual molecule behaves as a magnet. The main requirement for a polynuclear complex...

Metal clusters on oxide ultra-thin films: the way towards new materials with unprecedented properties

Leader: Gianfranco Pacchioni Leader institution: Università di Milano-Bicocca Abstract The project is aimed at the identification of the mechanisms of nucleation, growth, and reactivity of metal nanoclusters supported on oxide surfaces and thin films. Combining theory with experiment it is...

Molecular dynamics study of the CO2, CH4, and H2 clathrates

Leader: sergey.vy@catalonia.net Leader institution: Universitat de Girona Abstract This project proposes a theoretical investigation of the thermodynamics and kinetics of the materials based on clathrate hydrates. The thermodynamics of methane hydrates will be studied using geometry optimization as...

Montmorillonite clay catalyzed synthesis of RNA oligomers

Leader: Mariona Sodupe Roure Leader institution: Universitat Autònoma Barcelona Abstract Montmorillonite has been recognized as a potential prebiotic catalyst in the formation of RNA oligonucleotides. In order to understand the role of montmorillonite in the polymerization process of...

Non-collinear magnetism at surfaces driven by spin-orbit coupling

Leader: Jun.-Prof. Dr. Stefan Heinze Leader institution: University of Hamburg Abstract Recently, much attention has been attracted by ultra-thin magnetic films on strongly interacting substrates such as W, Ir, or Pt which possess a very strong spin-orbit coupling (SOC) that forms the basis of...

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: Xavier Solans-Monfort Leader institution: Universitat Autònoma de Barcelona Abstract A large variety of silica supported Schrock type olefin metathesis catalysts, directly anchored to the surface via a SiO-M bond, [(SiO)M(ER1)(CHtBu)(X)], have been prepared and shown to display...

Phase Change Materials from First Principles

Leader: 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 which exploits the change in conductivity between the crystalline metallic...

Photoreactivity, reactivity, and control of molecules adsorbed on metal and metal-oxide surfaces from first principles

Leader: Pilar de Lara Castells Leader institution: CSIC Abstract This project addresses the detailed quantum-mechanical simulation of the photo-reactivity, reactivity and control of molecules on metal-oxides and metal surfaces. A complete treatment must consider the electronic structure and...

Propiedades de la interfase metal/ óxido metálico. Simulación a partir de primeros principios (cont)

Leader: Javier Fernandez Sanz Leader institution: US Abstract First principles simulations of the metal/metal-oxide interface. C and N doping of the TiO2(110) rutile surface and interaction with Au deposited clusters. An exhaustive investigation of the electronic properties of N and C doped TiO2(...

Quantum Chemical Study of Self Assembled Monolayers of Mixed Thiols on Noble Metal and Metal Oxide Surfaces

Leader: Frederik Tielens Leader institution: Universite Pierre et Marie Curie-Paris

Quantum rate coefficients for the N+N2 reaction

Leader: Ernesto García Para Leader institution: Universidad del País Vasco Abstract Accurate rate coefficients are extremely important in plasma, combustion and atmospheric chemistry modelling. In particular, the project aims at calculating rate coefficients for the exchange reaction...

Reactivity of organic and organometallic molecules inside nano-sized molecular vessels

Leader: Carles Bo Jane Leader institution: ICIQ Abstract The use of molecular vessels and supramolecular assemblies to include or encapsulate transition metal complexes has received considerable attention over the last two decades. Numerous examples have been reported where inclusion of a...

Selective hydrogenation of nitroaromatics catalyzed by gold

Leader: Avelino Corma Canós Leader institution: Instituto de Tecnología Química UPV-CSIC Abstract To understand the catalytic behaviour of supported Au nanoparticles and improve their activity and selectivity, the Group studied the mechanism of selective hydrogenation of the...

Super-lattices in membranes induced by cholesterol: Importance of cholesterol structure to modulate membrane properties

Leader: Dr. Ramon Reigada Sanz Leader institution: Physical Chemistry Department of the University of Barcelona Abstract The cell membrane is considered a complex and dynamic interface. The distribution of the components of the membrane have been proven to show different levels of spatial-temporal...

Supported metal nanoparticles as chemoselective hydrogenation catalysts

Leader: Avelino Corma Canós Leader institution: Istituto de Tecnología Química, UPV-CSIC Abstract Selective hydrogenation of multifunctional molecules is an important target for research in catalysis and the industrial production of fine chemicals. While gold nanoparticles...

Synthesis of new high-pore-volume zeolitic topologies

Leader: German Sastre Navarro Leader institution: Instituto de Tecnologia Quimica UPV-CSIC Abstract Zeolites are amongst the most important of industrial solid-acid catalysts, with many applications in the petroleum and chemical industries. Bronsted acidity gives zeolites the possibility of acidic...

The antioxidant effects of C60 derivatives. A DFT study of the reaction mechanism

Leader: Miquel Solà Puig Leader institution: Institut de Química Computacional, Universitat de Girona Abstract The aim of this project is to study the reaction mechanism behind the antioxidant reactions of C60 derivatives, especially for biologically important radicals such as...

The Chemistry of RuO2(110) in Selective Oxidations

Leader: Nuria Lopez Leader institution: ICIQ Abstract This project aims to investigate through the use of Density Functional Theory applied to slabs the chemical properties of RuO2 surfaces. RuO2 is isomorph to TiO2 but the physical properties of both surfaces are rather different. RuO2 surfaces...

The Chemistry of RuO2(110) in Selective Oxidations and Extension to ruthenium oxide coatings

Leader: Nuria Lopez Leader institution: ICIQ Abstract This project aims to investigate through the use of Density Functional Theory applied to slabs the chemical properties of RuO2 catalyst. Different oxidation processes on the surface (ammonia, hydrogen, ethylene and small alcohols) will be...

The Chemistry of RuO2(110) in Selective Oxidations: from three-dimensional to isolated (0D) species

Leader: Nuria Lopez Leader institution: ICIQ Abstract Density Functional Theory was applied to slabs to describe the oxidation properties of RuO2 in different processes involving small molecules. Since ruthenium is an expensive material the project will investigate different models that contain...

Theoretical insights into the mechanism of asymmetric aldol organocatalysis in water

Leader: Marco Masia Leader institution: Universita di Sassari Abstract The development of small organic molecules that catalyze enantioselective reactions in water is currently a highly sought goal in chemistry. In particular, the asymetric organocatalytic aldol reaction, which is a synthetically...

Theoretical investigation of metal-exchanged zeolites

Leader: Petr Nachtigall Leader institution: Institute of Organic Chemistry and Biochemistry Abstract It often happens that the IR spectra of CO/M-zeolites show bands (or shoulders) within a frequency range intermediate between the value for free CO and that shown by the blue-shifted M+••...

Unraveling the molecular mechanisms of heterogeneous catalysis by combination of computational modeling and controlled experiment in model systems

Leader: Francesc Illas Riera Leader institution: Universitat de Barcelona Abstract The molecular mechanism of heterogeneously catalyzed reactions of technological interest are investigated using density functional theory (DFT) based calculations and ab initio molecular dynamics also based on DFT....