Project acronym ANSR
Project Ab initio approach to nuclear structure and reactions (++)
Researcher (PI) Christian Erik Forssén
Host Institution (HI) CHALMERS TEKNISKA HOEGSKOLA AB
Call Details Starting Grant (StG), PE2, ERC-2009-StG
Summary Today, much interest in several fields of physics is devoted to the study of small, open quantum systems, whose properties are profoundly affected by the environment; i.e., the continuum of decay channels. In nuclear physics, these problems were originally studied in the context of nuclear reactions but their importance has been reestablished with the advent of radioactive-beam physics and the resulting interest in exotic nuclei. In particular, strong theory initiatives in this area of research will be instrumental for the success of the experimental program at the Facility for Antiproton and Ion Research (FAIR) in Germany. In addition, many of the aspects of open quantum systems are also being explored in the rapidly evolving research on ultracold atomic gases, quantum dots, and other nanodevices. A first-principles description of open quantum systems presents a substantial theoretical and computational challenge. However, the current availability of enormous computing power has allowed theorists to make spectacular progress on problems that were previously thought intractable. The importance of computational methods to study quantum many-body systems is stressed in this proposal. Our approach is based on the ab initio no-core shell model (NCSM), which is a well-established theoretical framework aimed originally at an exact description of nuclear structure starting from realistic inter-nucleon forces. A successful completion of this project requires extensions of the NCSM mathematical framework and the development of highly advanced computer codes. The '++' in the project title indicates the interdisciplinary aspects of the present research proposal and the ambition to make a significant impact on connected fields of many-body physics.
Summary
Today, much interest in several fields of physics is devoted to the study of small, open quantum systems, whose properties are profoundly affected by the environment; i.e., the continuum of decay channels. In nuclear physics, these problems were originally studied in the context of nuclear reactions but their importance has been reestablished with the advent of radioactive-beam physics and the resulting interest in exotic nuclei. In particular, strong theory initiatives in this area of research will be instrumental for the success of the experimental program at the Facility for Antiproton and Ion Research (FAIR) in Germany. In addition, many of the aspects of open quantum systems are also being explored in the rapidly evolving research on ultracold atomic gases, quantum dots, and other nanodevices. A first-principles description of open quantum systems presents a substantial theoretical and computational challenge. However, the current availability of enormous computing power has allowed theorists to make spectacular progress on problems that were previously thought intractable. The importance of computational methods to study quantum many-body systems is stressed in this proposal. Our approach is based on the ab initio no-core shell model (NCSM), which is a well-established theoretical framework aimed originally at an exact description of nuclear structure starting from realistic inter-nucleon forces. A successful completion of this project requires extensions of the NCSM mathematical framework and the development of highly advanced computer codes. The '++' in the project title indicates the interdisciplinary aspects of the present research proposal and the ambition to make a significant impact on connected fields of many-body physics.
Max ERC Funding
1 304 800 €
Duration
Start date: 2009-12-01, End date: 2014-11-30
Project acronym BSMWLHCB
Project Advanced techniques to Search for Physics Beyond the Standard Model with the LHCb Detector at CERN
Researcher (PI) Timothy John Gershon
Host Institution (HI) THE UNIVERSITY OF WARWICK
Call Details Starting Grant (StG), PE2, ERC-2009-StG
Summary I propose a programme of precision tests of the Standard Model of particle physics to be carried out using the LHCb experiment at CERN. The proposal is focussed on studies of CP violation - differences between the behaviour of particles and antiparticles that are fundamental to understanding why the Universe we see today is made up of matter, not antimatter. The innovative feature of this research is the use of Dalitz plot analyses to improve the sensitivity to interesting CP violation effects. Recently I have developed a number of new methods to search for CP violation based on this technique. These methods can be used at LHCb and will extend the physics reach of the experiment beyond what was previously considered possible. I propose to create a small research team, based at the University of Warwick, to develop these methods and to make a number of precise measurements of CP violation parameters using the LHCb experiment. By comparing the results with the Standard Model predictions for these parameters, effects due to non-standard particles can be observed or highly constrained. The results of this work have the potential to redefine the direction of this research field. They will be essential to develop theories of particle physics that go beyond the Standard Model and attempt to address great unanswered questions, such as the origin of the matter--antimatter asymmetry of the Universe.
Summary
I propose a programme of precision tests of the Standard Model of particle physics to be carried out using the LHCb experiment at CERN. The proposal is focussed on studies of CP violation - differences between the behaviour of particles and antiparticles that are fundamental to understanding why the Universe we see today is made up of matter, not antimatter. The innovative feature of this research is the use of Dalitz plot analyses to improve the sensitivity to interesting CP violation effects. Recently I have developed a number of new methods to search for CP violation based on this technique. These methods can be used at LHCb and will extend the physics reach of the experiment beyond what was previously considered possible. I propose to create a small research team, based at the University of Warwick, to develop these methods and to make a number of precise measurements of CP violation parameters using the LHCb experiment. By comparing the results with the Standard Model predictions for these parameters, effects due to non-standard particles can be observed or highly constrained. The results of this work have the potential to redefine the direction of this research field. They will be essential to develop theories of particle physics that go beyond the Standard Model and attempt to address great unanswered questions, such as the origin of the matter--antimatter asymmetry of the Universe.
Max ERC Funding
1 682 800 €
Duration
Start date: 2010-02-01, End date: 2016-01-31
Project acronym CRIPHERASY
Project Critical Phenomena in Random Systems
Researcher (PI) Giorgio Parisi
Host Institution (HI) UNIVERSITA DEGLI STUDI DI ROMA LA SAPIENZA
Call Details Advanced Grant (AdG), PE2, ERC-2009-AdG
Summary This project aims to get a theoretical understanding of the most important large-scale phenomena in classical and quantum disordered systems. Thanks to the renormalization group approach the critical behaviour of pure systems is under very good control; however disordered systems are in many ways remarkably peculiar (think for example to non-perturbative phenomena like Griffiths singularities), often the conventional approach does not work and many crucial issues are still unclear. My work aims to fill this important hole in our understanding of disordered systems. I will concentrate my efforts on some of the most important and studied systems, i.e. spin glasses, random field ferromagnets (that are realized in nature as diluted antiferromagnets in a field), Anderson and Mott localization (with possible experimental applications to Bose-Einstein condensates and to electron glasses), surface growth in random media (KPZ and DLA models). In this project I want to pursue a new approach to these problems. I aim to compute in the most accurate way the properties of these systems using the original Wilson formulation of the renormalization group with a phase space cell analysis; this is equivalent to solving a statistical model on a hierarchical lattice (Dyson-Bleher-Sinai model). This is not an easy job. In the same conceptual frame we plan to use simultaneously very different techniques: probabilistic techniques, perturbative techniques at high orders, expansions around mean field on Bethe lattice and numerical techniques to evaluate the critical behaviour. I believe that even this restricted approach is very ambitious, but that the theoretical progresses that have been done in unveiling important features of disordered systems suggest that it will be possible to obtain solid results.
Summary
This project aims to get a theoretical understanding of the most important large-scale phenomena in classical and quantum disordered systems. Thanks to the renormalization group approach the critical behaviour of pure systems is under very good control; however disordered systems are in many ways remarkably peculiar (think for example to non-perturbative phenomena like Griffiths singularities), often the conventional approach does not work and many crucial issues are still unclear. My work aims to fill this important hole in our understanding of disordered systems. I will concentrate my efforts on some of the most important and studied systems, i.e. spin glasses, random field ferromagnets (that are realized in nature as diluted antiferromagnets in a field), Anderson and Mott localization (with possible experimental applications to Bose-Einstein condensates and to electron glasses), surface growth in random media (KPZ and DLA models). In this project I want to pursue a new approach to these problems. I aim to compute in the most accurate way the properties of these systems using the original Wilson formulation of the renormalization group with a phase space cell analysis; this is equivalent to solving a statistical model on a hierarchical lattice (Dyson-Bleher-Sinai model). This is not an easy job. In the same conceptual frame we plan to use simultaneously very different techniques: probabilistic techniques, perturbative techniques at high orders, expansions around mean field on Bethe lattice and numerical techniques to evaluate the critical behaviour. I believe that even this restricted approach is very ambitious, but that the theoretical progresses that have been done in unveiling important features of disordered systems suggest that it will be possible to obtain solid results.
Max ERC Funding
2 098 800 €
Duration
Start date: 2010-01-01, End date: 2014-12-31
Project acronym DISQUA
Project Disorder physics with ultracold quantum gases
Researcher (PI) Massimo Inguscio
Host Institution (HI) LABORATORIO EUROPEO DI SPETTROSCOPIE NON LINEARI
Call Details Advanced Grant (AdG), PE2, ERC-2009-AdG
Summary Disorder is ubiquitous in nature and has a strong impact on the behaviour of many physical systems. The most celebrated effect of disorder is Anderson localization of single particles, but many other more complex phenomena arise in interacting, many-body systems. A full understanding of how disorder affects the behavior of quantum systems is still missing, also because of the unavoidable presence of nonlinearities, dissipation and thermal effects that make a careful exploration of real condensed-matter systems very difficult. In this project we want to fully exploit the unprecedented potentialities offered by ultracold atomic quantum gases to explore some of the present challenges for our understanding of the physics of disorder. These systems offer indeed the possibility of controlling to a great extent crucial parameters such as the type of disorder, the nonlinearities due to interactions, the temperature and density, the dimensionality, the quantum statistics. A variety of advanced diagnostic techniques allow to gain detailed information on the static and dynamic properties of the system. The potentialities of atomic quantum gases for the study of disorder have already showed up in recent breakthrough experiments. The project aims at an experimental exploration, supported by advanced theory, of the current issues in disordered quantum systems. We will investigate a few frontier themes of general interest: 1) Anderson localization and the interplay of disorder and a weak interaction; 2) strongly correlated, disordered bosonic systems; 3) disordered, interacting fermionic systems. In the research we will employ atomic Bose and Fermi gases with tunable interactions and advanced diagnostic techniques that we have recently contributed to develop. A successful completion of the project will push forward our understanding of the behaviour of quantum systems with disorder, with a potentially large impact on many fields of physics.
Summary
Disorder is ubiquitous in nature and has a strong impact on the behaviour of many physical systems. The most celebrated effect of disorder is Anderson localization of single particles, but many other more complex phenomena arise in interacting, many-body systems. A full understanding of how disorder affects the behavior of quantum systems is still missing, also because of the unavoidable presence of nonlinearities, dissipation and thermal effects that make a careful exploration of real condensed-matter systems very difficult. In this project we want to fully exploit the unprecedented potentialities offered by ultracold atomic quantum gases to explore some of the present challenges for our understanding of the physics of disorder. These systems offer indeed the possibility of controlling to a great extent crucial parameters such as the type of disorder, the nonlinearities due to interactions, the temperature and density, the dimensionality, the quantum statistics. A variety of advanced diagnostic techniques allow to gain detailed information on the static and dynamic properties of the system. The potentialities of atomic quantum gases for the study of disorder have already showed up in recent breakthrough experiments. The project aims at an experimental exploration, supported by advanced theory, of the current issues in disordered quantum systems. We will investigate a few frontier themes of general interest: 1) Anderson localization and the interplay of disorder and a weak interaction; 2) strongly correlated, disordered bosonic systems; 3) disordered, interacting fermionic systems. In the research we will employ atomic Bose and Fermi gases with tunable interactions and advanced diagnostic techniques that we have recently contributed to develop. A successful completion of the project will push forward our understanding of the behaviour of quantum systems with disorder, with a potentially large impact on many fields of physics.
Max ERC Funding
2 500 000 €
Duration
Start date: 2010-03-01, End date: 2015-02-28
Project acronym IQP
Project Integrated quantum photonics
Researcher (PI) Jeremy Lloyd O'brien
Host Institution (HI) UNIVERSITY OF BRISTOL
Call Details Starting Grant (StG), PE2, ERC-2009-StG
Summary Quantum information science (QIS) promises fundamental insight into the workings of nature, as we gain mastery over single and coupled quantum systems, as well as a paradigm shift in information technologies. It is a pioneering field at the interface of the physical and information sciences of major international interest, with substantial investment in North America, Asia and Europe. The first quantum technology has just arrived: quantum cryptography systems are now being used commercially to provide improved communication security. However, this is just the start of the anticipated quantum revolution that promises communication networks with the ultimate security, high precision measurements and lithography, and processors with unprecedented power. The ability to simulate quantum systems is an important task which could aide the design of new materials and pharmaceuticals, and provide profound insights into the working of complex quantum systems. Low noise, high-speed transmission, and ease of manipulation make single photons model systems for exploring fundamental scientific questions, as well as a leading approach to future quantum technologies. However, current techniques are limited by a lack of high-efficiency components, integration, and single light-matter quantum systems that would allow single photon sources and deterministic non-linearities to be developed. This ERC StG project will establish a major new research direction in Europe for photonic QIS via: 1. Development of waveguide photonic quantum circuits, sources and detectors for on-chip QIS 2. Undertake the next generation of fundamental quantum physics investigations with on-chip QIS 3. Develop `atom'-cavity photonic modules that can be used to generate single photons, entangle multiple photons in arbitrary ways, and detect single photons 4. Integrate waveguide photonics and photonic modules for fundamental QIS and quantum technologies
Summary
Quantum information science (QIS) promises fundamental insight into the workings of nature, as we gain mastery over single and coupled quantum systems, as well as a paradigm shift in information technologies. It is a pioneering field at the interface of the physical and information sciences of major international interest, with substantial investment in North America, Asia and Europe. The first quantum technology has just arrived: quantum cryptography systems are now being used commercially to provide improved communication security. However, this is just the start of the anticipated quantum revolution that promises communication networks with the ultimate security, high precision measurements and lithography, and processors with unprecedented power. The ability to simulate quantum systems is an important task which could aide the design of new materials and pharmaceuticals, and provide profound insights into the working of complex quantum systems. Low noise, high-speed transmission, and ease of manipulation make single photons model systems for exploring fundamental scientific questions, as well as a leading approach to future quantum technologies. However, current techniques are limited by a lack of high-efficiency components, integration, and single light-matter quantum systems that would allow single photon sources and deterministic non-linearities to be developed. This ERC StG project will establish a major new research direction in Europe for photonic QIS via: 1. Development of waveguide photonic quantum circuits, sources and detectors for on-chip QIS 2. Undertake the next generation of fundamental quantum physics investigations with on-chip QIS 3. Develop `atom'-cavity photonic modules that can be used to generate single photons, entangle multiple photons in arbitrary ways, and detect single photons 4. Integrate waveguide photonics and photonic modules for fundamental QIS and quantum technologies
Max ERC Funding
1 532 400 €
Duration
Start date: 2009-10-01, End date: 2014-09-30
Project acronym KINPOR
Project First principle chemical kinetics in nanoporous materials
Researcher (PI) Veronique Van Speybroeck
Host Institution (HI) UNIVERSITEIT GENT
Call Details Starting Grant (StG), PE4, ERC-2009-StG
Summary The design of an optimal catalyst for a given process is at the heart of what chemists do, but is in many times more an art than a science. The quest for molecular control of any, either existing or new, production process is one of the great challenges nowadays. The need for accurate rate constants is crucial to fulfil this task. Molecular modelling has become a ubiquitous tool in many fields of science and engineering, but still the calculation of reaction rates in nanoporous materials is hardly performed due to major methodological bottlenecks. The aim of this proposal is the accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. Two types of industrially important nanoporous materials are considered: zeotype materials including the standard alumino-silicates but also related alumino-phosphates and the fairly new Metal-Organic Frameworks (MOFs). New physical models are proposed to determine: (i) accurate reaction barriers that account for long range host/guest interactions and (ii)the preexponential factor within a harmonic and anharmonic description, using cluster and periodic models and by means of static and dynamic approaches. The applications are carefully selected to benchmark the influence of each of the methodological issues on the final reaction rates. For the zeotype materials, reactions taking place during the Methanol-to-Olefin process (MTO) are chosen. A typical MTO catalyst is composed of an inorganic cage with essential organic compounds interacting as a supramolecular catalyst. For the hybrid materials, firstly accurate interaction energies between xylene based isomers and MOF framework, will be determined. The outcome serves as a step-stone for the study of oxidation reactions. This proposal creates perspectives for the design of tailor made catalyst from the molecular level.
Summary
The design of an optimal catalyst for a given process is at the heart of what chemists do, but is in many times more an art than a science. The quest for molecular control of any, either existing or new, production process is one of the great challenges nowadays. The need for accurate rate constants is crucial to fulfil this task. Molecular modelling has become a ubiquitous tool in many fields of science and engineering, but still the calculation of reaction rates in nanoporous materials is hardly performed due to major methodological bottlenecks. The aim of this proposal is the accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. Two types of industrially important nanoporous materials are considered: zeotype materials including the standard alumino-silicates but also related alumino-phosphates and the fairly new Metal-Organic Frameworks (MOFs). New physical models are proposed to determine: (i) accurate reaction barriers that account for long range host/guest interactions and (ii)the preexponential factor within a harmonic and anharmonic description, using cluster and periodic models and by means of static and dynamic approaches. The applications are carefully selected to benchmark the influence of each of the methodological issues on the final reaction rates. For the zeotype materials, reactions taking place during the Methanol-to-Olefin process (MTO) are chosen. A typical MTO catalyst is composed of an inorganic cage with essential organic compounds interacting as a supramolecular catalyst. For the hybrid materials, firstly accurate interaction energies between xylene based isomers and MOF framework, will be determined. The outcome serves as a step-stone for the study of oxidation reactions. This proposal creates perspectives for the design of tailor made catalyst from the molecular level.
Max ERC Funding
1 150 000 €
Duration
Start date: 2010-01-01, End date: 2014-12-31
Project acronym LUCIFER
Project Low-background Underground Cryogenic Installation For Elusive Rates
Researcher (PI) Fernando Ferroni
Host Institution (HI) ISTITUTO NAZIONALE DI FISICA NUCLEARE
Call Details Advanced Grant (AdG), PE2, ERC-2009-AdG
Summary In the field of fundamental particle physics the neutrino has become more and more important in the last few years, since the discovery of its mass. In particular, the ultimate nature of the neutrino (if it is a Dirac or a Majorana particle) plays a crucial role not only in neutrino physics, but in the overall framework of fundamental particle interactions and in cosmology. The only way to disentangle its ultimate nature is to search for the so-called Neutrinoless Double Beta Decay (0½DBD). The goal of LUCIFER is to build a background-free 0½DBD experiment with a discovery potential better than the future, already approved, funded experiments. Although aiming at a discover, in the case of insufficient sensitivity the LUCIFER technique will be the demonstrator for a higher mass experiment able to probe the entire inverted hierarchy region of the neutrino mass and to start approaching the direct one. The idea of LUCIFER is to join the bolometric technique proposed for the CUORE experiment (one of the few 0½DBD experiments in construction world-wide) with the bolometric light detection technique used in cryogenic dark matter experiments. The bolometric technique allows an extremely good energy resolution while its combination with the scintillation detection offers an ultimate tool for background rejection. Preliminary tests on several 0½DBD detectors have clearly demonstrated the excellent background rejection capabilities that arise from the simultaneous, independent, double readout (heat + scintillation).
Summary
In the field of fundamental particle physics the neutrino has become more and more important in the last few years, since the discovery of its mass. In particular, the ultimate nature of the neutrino (if it is a Dirac or a Majorana particle) plays a crucial role not only in neutrino physics, but in the overall framework of fundamental particle interactions and in cosmology. The only way to disentangle its ultimate nature is to search for the so-called Neutrinoless Double Beta Decay (0½DBD). The goal of LUCIFER is to build a background-free 0½DBD experiment with a discovery potential better than the future, already approved, funded experiments. Although aiming at a discover, in the case of insufficient sensitivity the LUCIFER technique will be the demonstrator for a higher mass experiment able to probe the entire inverted hierarchy region of the neutrino mass and to start approaching the direct one. The idea of LUCIFER is to join the bolometric technique proposed for the CUORE experiment (one of the few 0½DBD experiments in construction world-wide) with the bolometric light detection technique used in cryogenic dark matter experiments. The bolometric technique allows an extremely good energy resolution while its combination with the scintillation detection offers an ultimate tool for background rejection. Preliminary tests on several 0½DBD detectors have clearly demonstrated the excellent background rejection capabilities that arise from the simultaneous, independent, double readout (heat + scintillation).
Max ERC Funding
3 294 400 €
Duration
Start date: 2010-03-01, End date: 2016-02-29
Project acronym MIMESIS
Project Microscopic Modelling of Excitonic Solar Cell Interfaces
Researcher (PI) Alessandro Troisi
Host Institution (HI) THE UNIVERSITY OF WARWICK
Call Details Starting Grant (StG), PE4, ERC-2009-StG
Summary Organic Photovoltaic Solar Cells and Dyes Sensitized Solar Cells (collectively referred to as Excitonic Solar Cells) are one of the major alternatives to silicon photovoltaics and the subject of the proposed investigation. The PI s expertise in the theory of single molecule electron transport, organic electronics and condensed phase simulations will be used to build a research team that will investigate all elementary processes that take place at the interface of excitonic solar cells. For the first time within a single theoretical research team, the same attention will be paid to the morphology of the relevant interfaces, their electronic structure at an atomistic level and the computation of the rates of the elementary processes (e.g. charge separation, charge recombination, triplet formation, etc.). Although the rates of the interfacial processes are what determine ultimately the efficiency of the cell, no theoretical tool so far has been used for their prediction and to guide the synthesis of new materials. This limitation of theory is related to the intrinsic complication of electron and exciton transfer across heterogeneous interfaces whose study does not fall within the remit of a single discipline. Breaking the traditional boundaries between soft-matter and quantum chemistry simulations and between solid state theory and molecular photochemistry, the proposed research aims at providing what is thought to be the best possible theoretical description of excitonic solar cells that can be achieved in 4 years time. The proposed investigation will provide a comprehensive understanding of the relation between chemical composition and efficiency in excitonic solar cells that will serve as a reference for future investigations in the field of photovoltaic research.
Summary
Organic Photovoltaic Solar Cells and Dyes Sensitized Solar Cells (collectively referred to as Excitonic Solar Cells) are one of the major alternatives to silicon photovoltaics and the subject of the proposed investigation. The PI s expertise in the theory of single molecule electron transport, organic electronics and condensed phase simulations will be used to build a research team that will investigate all elementary processes that take place at the interface of excitonic solar cells. For the first time within a single theoretical research team, the same attention will be paid to the morphology of the relevant interfaces, their electronic structure at an atomistic level and the computation of the rates of the elementary processes (e.g. charge separation, charge recombination, triplet formation, etc.). Although the rates of the interfacial processes are what determine ultimately the efficiency of the cell, no theoretical tool so far has been used for their prediction and to guide the synthesis of new materials. This limitation of theory is related to the intrinsic complication of electron and exciton transfer across heterogeneous interfaces whose study does not fall within the remit of a single discipline. Breaking the traditional boundaries between soft-matter and quantum chemistry simulations and between solid state theory and molecular photochemistry, the proposed research aims at providing what is thought to be the best possible theoretical description of excitonic solar cells that can be achieved in 4 years time. The proposed investigation will provide a comprehensive understanding of the relation between chemical composition and efficiency in excitonic solar cells that will serve as a reference for future investigations in the field of photovoltaic research.
Max ERC Funding
1 050 000 €
Duration
Start date: 2009-10-01, End date: 2013-09-30
Project acronym MULTISCALECHEMBIO
Project Electronic Structure of Chemical, Biochemical, and Biophysical Systems: Multiscale Approach with Electron Correlation
Researcher (PI) Leonardo Guidoni
Host Institution (HI) UNIVERSITA DEGLI STUDI DI ROMA LA SAPIENZA
Call Details Starting Grant (StG), PE4, ERC-2009-StG
Summary The currently available computational methods have often serious limitations to treat systems where electron correlation plays and important role. Many issues concerning the electronic structure of radicals, photoreceptors near-half-filled transition metals (Cr,Mo,Fe,Ni) are of paramount relevance in basic and applied research in Chemistry and Biochemistry, but still out of the capabilities of standard and conventional tools such as Density Functional Theory. On the other hand, post Hartree-Fock methods computationally more expensive and their application is limited to few atoms. The objective of the present proposal is to overcome these limitations and to develop and apply a multiscale, innovative and unconventional computer simulation technique to unravel the electronic properties of strongly correlated chemical and biochemical systems. The methodology is based on a combined approach between Quantum Monte Carlo (QMC), DFT and Molecular Mechanics. The proposed approach has a faster scaling of the calculation time with the system size N with respect others standard quantum chemistry methods of equivalent level (~ N4 vs ~ N7). es to address challenging open problems in the chemistry and biochemistry of radical compounds, photoreceptors, and transition metal catalysis and enzymatic activity. Application to photoreceptors include the study of the spectral properties of rhodopsin, the integral membrane protein responsible of the light detection in the retina. Applications on transition metal molecules will shed the light on the catalytic strategies of iron-based enzymes and their corresponding biomimetic compounds.
Summary
The currently available computational methods have often serious limitations to treat systems where electron correlation plays and important role. Many issues concerning the electronic structure of radicals, photoreceptors near-half-filled transition metals (Cr,Mo,Fe,Ni) are of paramount relevance in basic and applied research in Chemistry and Biochemistry, but still out of the capabilities of standard and conventional tools such as Density Functional Theory. On the other hand, post Hartree-Fock methods computationally more expensive and their application is limited to few atoms. The objective of the present proposal is to overcome these limitations and to develop and apply a multiscale, innovative and unconventional computer simulation technique to unravel the electronic properties of strongly correlated chemical and biochemical systems. The methodology is based on a combined approach between Quantum Monte Carlo (QMC), DFT and Molecular Mechanics. The proposed approach has a faster scaling of the calculation time with the system size N with respect others standard quantum chemistry methods of equivalent level (~ N4 vs ~ N7). es to address challenging open problems in the chemistry and biochemistry of radical compounds, photoreceptors, and transition metal catalysis and enzymatic activity. Application to photoreceptors include the study of the spectral properties of rhodopsin, the integral membrane protein responsible of the light detection in the retina. Applications on transition metal molecules will shed the light on the catalytic strategies of iron-based enzymes and their corresponding biomimetic compounds.
Max ERC Funding
1 200 000 €
Duration
Start date: 2009-10-01, End date: 2015-09-30
Project acronym QUANTIF
Project Quantitative Multidimensional Imaging of Interfacial Fluxes
Researcher (PI) Patrick Unwin
Host Institution (HI) THE UNIVERSITY OF WARWICK
Call Details Advanced Grant (AdG), PE4, ERC-2009-AdG
Summary Interfacial physicochemical processes are ubiquitous in chemistry, the life sciences and materials science, underpinning some of the most important scientific and technological challenges of the 21st century. The overarching aim of this proposal is to draw together separate strands of interfacial science by creating a unique holistic approach to the investigation of physicochemical processes and developing principles and methods which have cross-disciplinary application. To understand and optimise interfacial physicochemical processes, the major aspiration is to obtain high resolution pictures of chemical fluxes at a scale commensurate with our understanding of structure. The proposed research will address this need and break new ground by: (a) developing a family of innovative imaging methods capable of quantitatively visualising interfacial fluxes with unprecedented resolution that have wide application; and (b) establishing a common framework applicable to different fields of science through the usage of electrochemical principles. Experimental/instrumentation aspects will be supported by advanced modelling of mass transport-chemical reactivity. The research programme will focus on three distinct and important exemplar topics. (i) Electrochemical processes at new forms of carbon, including carbon nanotubes and graphene, where a major challenge is to identify the active sites for electron transfer. (ii) Membrane transport, where the goal is to identify the true factors controlling passive permeation across bilayer lipid membranes, with implications for understanding membrane function. (iii) Crystal growth/dissolution, where there is a major need to bridge kinetic and structural studies so as to understand the relationship between surface features and local flux. The project will allow a team of sufficient critical mass to be constituted to transfer knowledge between each area and establish a new way of addressing and understanding interfacial processes.
Summary
Interfacial physicochemical processes are ubiquitous in chemistry, the life sciences and materials science, underpinning some of the most important scientific and technological challenges of the 21st century. The overarching aim of this proposal is to draw together separate strands of interfacial science by creating a unique holistic approach to the investigation of physicochemical processes and developing principles and methods which have cross-disciplinary application. To understand and optimise interfacial physicochemical processes, the major aspiration is to obtain high resolution pictures of chemical fluxes at a scale commensurate with our understanding of structure. The proposed research will address this need and break new ground by: (a) developing a family of innovative imaging methods capable of quantitatively visualising interfacial fluxes with unprecedented resolution that have wide application; and (b) establishing a common framework applicable to different fields of science through the usage of electrochemical principles. Experimental/instrumentation aspects will be supported by advanced modelling of mass transport-chemical reactivity. The research programme will focus on three distinct and important exemplar topics. (i) Electrochemical processes at new forms of carbon, including carbon nanotubes and graphene, where a major challenge is to identify the active sites for electron transfer. (ii) Membrane transport, where the goal is to identify the true factors controlling passive permeation across bilayer lipid membranes, with implications for understanding membrane function. (iii) Crystal growth/dissolution, where there is a major need to bridge kinetic and structural studies so as to understand the relationship between surface features and local flux. The project will allow a team of sufficient critical mass to be constituted to transfer knowledge between each area and establish a new way of addressing and understanding interfacial processes.
Max ERC Funding
2 129 141 €
Duration
Start date: 2010-09-01, End date: 2015-08-31
