Project acronym GRANN
Project Graphene Coated Nanoparticles and Nanograins
Researcher (PI) Liv Haahr Hornekaer
Host Institution (HI) AARHUS UNIVERSITET
Call Details Consolidator Grant (CoG), PE4, ERC-2014-CoG
Summary In a truly cross-disciplinary research project encompassing surface science, optics, nano-science, astrophysics and chemistry we will synthesize a novel family of high quality mono-layer graphene coated nanoparticles and graphene nanograins with new chemical and optical properties and investigate their catalytic activity, chemical stability and optical characteristics to gauge their relevance for and applicability in industrial catalysis, solar cells, and interstellar chemistry.
This will be accomplished by extending existing expertise, knowledge and methods developed by us and by international colleagues for graphene synthesis, graphene reactivity and chemical functionalization, graphene coatings on industrially relevant samples and interstellar surface astrochemistry on carbonaceous materials, into the nanoparticle regime. Combined with state-of-the-art surface science characterization methods with emphasis on scanning tunnelling microscopy and spectroscopy, high resolution transmission electron microscopy, X-ray photoelectron spectroscopy, and thermal desorption mass spectrometry, complemented by Raman and transmission spectroscopy, this will enable us to design, characterize, and understand the properties of this new family of particles at the atomic level.
The vision is to harness and combine the remarkable properties of graphene and nanoparticles to create systems with entirely new and unexplored characteristics, to tune these characteristics to be useful for real-world applications, and to exploit the new systems as the first realistic laboratory models of catalytic nanoparticles for interstellar surface chemistry.
This ambitious and cross-disciplinary research program will predominantly take place at the Surface Dynamics Laboratory at Aarhus University which is headed by the applicant, but will also involve local, national and international collaborators.
Summary
In a truly cross-disciplinary research project encompassing surface science, optics, nano-science, astrophysics and chemistry we will synthesize a novel family of high quality mono-layer graphene coated nanoparticles and graphene nanograins with new chemical and optical properties and investigate their catalytic activity, chemical stability and optical characteristics to gauge their relevance for and applicability in industrial catalysis, solar cells, and interstellar chemistry.
This will be accomplished by extending existing expertise, knowledge and methods developed by us and by international colleagues for graphene synthesis, graphene reactivity and chemical functionalization, graphene coatings on industrially relevant samples and interstellar surface astrochemistry on carbonaceous materials, into the nanoparticle regime. Combined with state-of-the-art surface science characterization methods with emphasis on scanning tunnelling microscopy and spectroscopy, high resolution transmission electron microscopy, X-ray photoelectron spectroscopy, and thermal desorption mass spectrometry, complemented by Raman and transmission spectroscopy, this will enable us to design, characterize, and understand the properties of this new family of particles at the atomic level.
The vision is to harness and combine the remarkable properties of graphene and nanoparticles to create systems with entirely new and unexplored characteristics, to tune these characteristics to be useful for real-world applications, and to exploit the new systems as the first realistic laboratory models of catalytic nanoparticles for interstellar surface chemistry.
This ambitious and cross-disciplinary research program will predominantly take place at the Surface Dynamics Laboratory at Aarhus University which is headed by the applicant, but will also involve local, national and international collaborators.
Max ERC Funding
1 996 147 €
Duration
Start date: 2015-07-01, End date: 2020-06-30
Project acronym HADES
Project Benthic diagenesis and microbiology of hadal trenches
Researcher (PI) Ronnie N Glud
Host Institution (HI) SYDDANSK UNIVERSITET
Call Details Advanced Grant (AdG), PE10, ERC-2014-ADG
Summary With this project, called HADES, we aim to provide the first detailed, combined analysis of benthic diagenesis and microbial ecology of some of the deepest oceanic trenches on Earth. We argue that deep trenches, some of the most remote, extreme, and scantly explored habitats on Earth, are hotspots of deposition and mineralization of organic material. With the development of novel autonomous in situ instrumentation to overcome large sampling artifacts from decompression, we will i) determine rates of benthic metabolism and the importance of the deep trenches for the marine carbon and nitrogen cycles, ii) explore the unique benthic microbial communities driving these processes, and iii) investigate the proposed great role of virus in regulating microbial performance and carbon cycling in hadal sediments. By comparing trenches from contrasting oceanic settings the project provides a completely novel general analysis of hadal biogeochemistry and the role of deep trenches in the oceans, as well as fundamental new insights into the composition and functioning of microbial communities at extreme pressure.
Summary
With this project, called HADES, we aim to provide the first detailed, combined analysis of benthic diagenesis and microbial ecology of some of the deepest oceanic trenches on Earth. We argue that deep trenches, some of the most remote, extreme, and scantly explored habitats on Earth, are hotspots of deposition and mineralization of organic material. With the development of novel autonomous in situ instrumentation to overcome large sampling artifacts from decompression, we will i) determine rates of benthic metabolism and the importance of the deep trenches for the marine carbon and nitrogen cycles, ii) explore the unique benthic microbial communities driving these processes, and iii) investigate the proposed great role of virus in regulating microbial performance and carbon cycling in hadal sediments. By comparing trenches from contrasting oceanic settings the project provides a completely novel general analysis of hadal biogeochemistry and the role of deep trenches in the oceans, as well as fundamental new insights into the composition and functioning of microbial communities at extreme pressure.
Max ERC Funding
3 185 000 €
Duration
Start date: 2016-01-01, End date: 2020-12-31
Project acronym HPAH
Project Hydrogen interaction with polycyclic aromatic hydrocarbons – from interstellar catalysis to hydrogen storage
Researcher (PI) Liv Hornekaer
Host Institution (HI) AARHUS UNIVERSITET
Call Details Starting Grant (StG), PE4, ERC-2007-StG
Summary In a truly cross-disciplinary research project encompassing surface science, astrophysics and chemistry we aim to address two of the major outstanding questions in the field of astrochemistry, namely i) how molecular hydrogen, the most abundant molecule in the interstellar medium, form, and ii) whether it is possible to identify specific Polycyclic Aromatic Hydrocarbon (PAH) species in interstellar spectra. The insights gained from the experimental investigations may revolutionize our current understanding of astrochemistry and will have impact even beyond the field. Special emphasis will be placed on the impact our findings will have on ascertaining the suitability of PAHs as a hydrogen storage medium. By combining scanning tunneling microscopy, thermal desorption spectroscopy, laser-induced thermal desorption time-of-flight mass spectrometry, fluorescence spectroscopy experiments and density functional theory calculations we will map out the interaction of atomic hydrogen with PAHs. The goal of the investigation is to obtain atomic level understanding of the atomic hydrogen – PAH interaction in order to i) ascertain whether interstellar molecular hydrogen formation, contrary to present belief but in accordance with our recent calculations, could occur predominantly via interaction with PAHs, ii) measure the adsorption/emission spectrum of Hydrogen-PAH complexes and thereby facilitate observational detection of these complexes in the interstellar medium, iii) determine whether PAHs are a promising medium for hydrogen storage and iv) ascertain whether the hydrogen storage properties of PAHs are tunable by electro-magnetic radiation. This ambitious and cross-disciplinary research project will predominantly take place at the newly established Surface Dynamics Laboratory at the University of Aarhus, headed by the applicant, but will also benefit from fruitful collaborations already initiated with local, national and international colleagues.
Summary
In a truly cross-disciplinary research project encompassing surface science, astrophysics and chemistry we aim to address two of the major outstanding questions in the field of astrochemistry, namely i) how molecular hydrogen, the most abundant molecule in the interstellar medium, form, and ii) whether it is possible to identify specific Polycyclic Aromatic Hydrocarbon (PAH) species in interstellar spectra. The insights gained from the experimental investigations may revolutionize our current understanding of astrochemistry and will have impact even beyond the field. Special emphasis will be placed on the impact our findings will have on ascertaining the suitability of PAHs as a hydrogen storage medium. By combining scanning tunneling microscopy, thermal desorption spectroscopy, laser-induced thermal desorption time-of-flight mass spectrometry, fluorescence spectroscopy experiments and density functional theory calculations we will map out the interaction of atomic hydrogen with PAHs. The goal of the investigation is to obtain atomic level understanding of the atomic hydrogen – PAH interaction in order to i) ascertain whether interstellar molecular hydrogen formation, contrary to present belief but in accordance with our recent calculations, could occur predominantly via interaction with PAHs, ii) measure the adsorption/emission spectrum of Hydrogen-PAH complexes and thereby facilitate observational detection of these complexes in the interstellar medium, iii) determine whether PAHs are a promising medium for hydrogen storage and iv) ascertain whether the hydrogen storage properties of PAHs are tunable by electro-magnetic radiation. This ambitious and cross-disciplinary research project will predominantly take place at the newly established Surface Dynamics Laboratory at the University of Aarhus, headed by the applicant, but will also benefit from fruitful collaborations already initiated with local, national and international colleagues.
Max ERC Funding
1 499 810 €
Duration
Start date: 2008-07-01, End date: 2013-06-30
Project acronym Human Decisions
Project The Neural Determinants of Perceptual Decision Making in the Human Brain
Researcher (PI) Redmond O'connell
Host Institution (HI) THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Call Details Starting Grant (StG), LS5, ERC-2014-STG
Summary How do we make reliable decisions given sensory information that is often weak or ambiguous? Current theories center on a brain mechanism whereby sensory evidence is integrated over time into a “decision variable” which triggers the appropriate action upon reaching a criterion. Neural signals fitting this role have been identified in monkey electrophysiology but efforts to study the neural dynamics underpinning human decision making have been hampered by technical challenges associated with non-invasive recording. This proposal builds on a recent paradigm breakthrough made by the applicant that enables parallel tracking of discrete neural signals that can be unambiguously linked to the three key information processing stages necessary for simple perceptual decisions: sensory encoding, decision formation and motor preparation. Chief among these is a freely-evolving decision variable signal which builds at an evidence-dependent rate up to an action-triggering threshold and precisely determines the timing and accuracy of perceptual reports at the single-trial level. This provides an unprecedented neurophysiological window onto the distinct parameters of the human decision process such that the underlying mechanisms of several major behavioral phenomena can finally be investigated. This proposal seeks to develop a systems-level understanding of perceptual decision making in the human brain by tackling three core questions: 1) what are the neural adaptations that allow us to deal with speed pressure and variations in the reliability of the physically presented evidence? 2) What neural mechanism determines our subjective confidence in a decision? and 3) How does aging impact on the distinct neural components underpinning perceptual decision making? Each of the experiments described in this proposal will definitively test key predictions from prominent theoretical models using a combination of temporally precise neurophysiological measurement and psychophysical modelling.
Summary
How do we make reliable decisions given sensory information that is often weak or ambiguous? Current theories center on a brain mechanism whereby sensory evidence is integrated over time into a “decision variable” which triggers the appropriate action upon reaching a criterion. Neural signals fitting this role have been identified in monkey electrophysiology but efforts to study the neural dynamics underpinning human decision making have been hampered by technical challenges associated with non-invasive recording. This proposal builds on a recent paradigm breakthrough made by the applicant that enables parallel tracking of discrete neural signals that can be unambiguously linked to the three key information processing stages necessary for simple perceptual decisions: sensory encoding, decision formation and motor preparation. Chief among these is a freely-evolving decision variable signal which builds at an evidence-dependent rate up to an action-triggering threshold and precisely determines the timing and accuracy of perceptual reports at the single-trial level. This provides an unprecedented neurophysiological window onto the distinct parameters of the human decision process such that the underlying mechanisms of several major behavioral phenomena can finally be investigated. This proposal seeks to develop a systems-level understanding of perceptual decision making in the human brain by tackling three core questions: 1) what are the neural adaptations that allow us to deal with speed pressure and variations in the reliability of the physically presented evidence? 2) What neural mechanism determines our subjective confidence in a decision? and 3) How does aging impact on the distinct neural components underpinning perceptual decision making? Each of the experiments described in this proposal will definitively test key predictions from prominent theoretical models using a combination of temporally precise neurophysiological measurement and psychophysical modelling.
Max ERC Funding
1 382 643 €
Duration
Start date: 2015-05-01, End date: 2020-04-30
Project acronym HurdlingOxoWall
Project Late First-Row Transition Metal-Oxo Complexes for C–H Bond Activation
Researcher (PI) Aidan McDonald
Host Institution (HI) THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Call Details Starting Grant (StG), PE5, ERC-2015-STG
Summary The chemical, pharmaceutical, and materials industries rely heavily upon chemicals from oil and natural gas feed-stocks (saturated hydrocarbons) that require considerable functionalisation prior to use. Catalytic oxidative functionalisation (e.g. CH4 + [O] + cat. → CH3OH), using first row transition metal catalysts, is potentially a sustainable, cheap, and green route to these high-commodity chemicals. However, catalytic oxidation remains a great modern challenge because such hydrocarbons contain remarkably strong inert C–H bonds that can only be activated with potent catalysts. We will take a Nature-inspired approach to designing and preparing powerful oxidation catalysts: we will interrogate the active oxidant, a metal-oxo (M=O) species, to guide our catalyst design. Specifically, we will prepare unprecedented Late first-row transition Metal-Oxo complexes (LM=O’s, LM = Co, Ni, Cu) that will activate the strongest of C–H bonds (e.g. CH4).
This will be accomplished using a family of novel low coordinate ligands that will support LM=O’s. Due to their expected potent reactivity we will prepare LM=O’s under unique oxidatively robust, low-temperature conditions to ensure their stabilisation. The poorly understood factors (thermodynamics, metal, d-electron count) that control the reactivity of M=O’s will be thoroughly investigated. Based on these investigations LM=O reactivity will be manipulated and optimised. We expect LM=O’s will be significantly more reactive than any early transition metal-oxo’s (EM=O’s), because they will display a greater thermodynamic driving force for C–H activation. It is thus expected that LM=O’s will be capable of the activation of the strongest of C–H bonds (i.e. CH4). Driven by the knowledge acquired from these investigations, we will design and prepare the next generation of molecular oxidation catalysts - a family of late first-row transition metal compounds capable of catalysing hydrocarbon functionalisation under ambient conditions.
Summary
The chemical, pharmaceutical, and materials industries rely heavily upon chemicals from oil and natural gas feed-stocks (saturated hydrocarbons) that require considerable functionalisation prior to use. Catalytic oxidative functionalisation (e.g. CH4 + [O] + cat. → CH3OH), using first row transition metal catalysts, is potentially a sustainable, cheap, and green route to these high-commodity chemicals. However, catalytic oxidation remains a great modern challenge because such hydrocarbons contain remarkably strong inert C–H bonds that can only be activated with potent catalysts. We will take a Nature-inspired approach to designing and preparing powerful oxidation catalysts: we will interrogate the active oxidant, a metal-oxo (M=O) species, to guide our catalyst design. Specifically, we will prepare unprecedented Late first-row transition Metal-Oxo complexes (LM=O’s, LM = Co, Ni, Cu) that will activate the strongest of C–H bonds (e.g. CH4).
This will be accomplished using a family of novel low coordinate ligands that will support LM=O’s. Due to their expected potent reactivity we will prepare LM=O’s under unique oxidatively robust, low-temperature conditions to ensure their stabilisation. The poorly understood factors (thermodynamics, metal, d-electron count) that control the reactivity of M=O’s will be thoroughly investigated. Based on these investigations LM=O reactivity will be manipulated and optimised. We expect LM=O’s will be significantly more reactive than any early transition metal-oxo’s (EM=O’s), because they will display a greater thermodynamic driving force for C–H activation. It is thus expected that LM=O’s will be capable of the activation of the strongest of C–H bonds (i.e. CH4). Driven by the knowledge acquired from these investigations, we will design and prepare the next generation of molecular oxidation catalysts - a family of late first-row transition metal compounds capable of catalysing hydrocarbon functionalisation under ambient conditions.
Max ERC Funding
1 499 865 €
Duration
Start date: 2016-03-01, End date: 2021-02-28
Project acronym INTERACTION
Project Cloud-cloud interaction in convective precipitation
Researcher (PI) Jan Olaf Mirko Härter
Host Institution (HI) KOBENHAVNS UNIVERSITET
Call Details Consolidator Grant (CoG), PE10, ERC-2017-COG
Summary State-of-the-art simulations and observations highlight the self-organization of convective clouds. Our recent work shows two aspects: these clouds are capable of unexpected increase in extreme precipitation when temperature rises; interactions between clouds produce the extremes. As clouds interact, they organize in space and carry a memory of past interaction and precipitation events. This evidence reveals a severe shortcoming of the conventional separation into "forcing" and "feedback" in climate model parameterizations, namely that the "feedback" develops a dynamics of its own, thus driving the extremes. The major scientific challenge tackled in INTERACTION is to make a ground-breaking departure from the established paradigm of "quasi-equilibrium" and instantaneous convective adjustment, traditionally used for parameterization of "sub-grid-scale processes" in general circulation models. To capture convective self-organization and extremes, the out-of-equilibrium cloud field must be described. In INTERACTION, I will produce a conceptual model for the out-of-equilibrium system of interacting clouds. Once triggered, clouds precipitate on a short timescale, but then relax in a "recovery" state where further precipitation is suppressed. Interaction with the surroundings occurs through cold pool outflow,facilitating the onset of new events in the wake. I will perform tailored numerical experiments using cutting-edge large-eddy simulations and very-high-resolution observational analysis to determine the effective interactions in the cloud system. Going beyond traditional forcing-and-feedback descriptions, I emphasize gradual self-organization with explicit temperature dependence. The list of key variables of atmospheric water vapor, temperature and precipitation must therefore be amended by variables describing organization. Capturing the self-organization of convection is essential for understanding of the risk of precipitation extremes today and in a future climate.
Summary
State-of-the-art simulations and observations highlight the self-organization of convective clouds. Our recent work shows two aspects: these clouds are capable of unexpected increase in extreme precipitation when temperature rises; interactions between clouds produce the extremes. As clouds interact, they organize in space and carry a memory of past interaction and precipitation events. This evidence reveals a severe shortcoming of the conventional separation into "forcing" and "feedback" in climate model parameterizations, namely that the "feedback" develops a dynamics of its own, thus driving the extremes. The major scientific challenge tackled in INTERACTION is to make a ground-breaking departure from the established paradigm of "quasi-equilibrium" and instantaneous convective adjustment, traditionally used for parameterization of "sub-grid-scale processes" in general circulation models. To capture convective self-organization and extremes, the out-of-equilibrium cloud field must be described. In INTERACTION, I will produce a conceptual model for the out-of-equilibrium system of interacting clouds. Once triggered, clouds precipitate on a short timescale, but then relax in a "recovery" state where further precipitation is suppressed. Interaction with the surroundings occurs through cold pool outflow,facilitating the onset of new events in the wake. I will perform tailored numerical experiments using cutting-edge large-eddy simulations and very-high-resolution observational analysis to determine the effective interactions in the cloud system. Going beyond traditional forcing-and-feedback descriptions, I emphasize gradual self-organization with explicit temperature dependence. The list of key variables of atmospheric water vapor, temperature and precipitation must therefore be amended by variables describing organization. Capturing the self-organization of convection is essential for understanding of the risk of precipitation extremes today and in a future climate.
Max ERC Funding
1 314 800 €
Duration
Start date: 2018-07-01, End date: 2023-06-30
Project acronym LASSO
Project Learning, Analysis, SynthesiS and Optimization of Cyber-Physical Systems
Researcher (PI) Kim Guldstrand Larsen
Host Institution (HI) AALBORG UNIVERSITET
Call Details Advanced Grant (AdG), PE6, ERC-2014-ADG
Summary Cyber-physical systems (CPS) are emerging throughout society, e.g. traffic systems, smart grids, smart cities, and medical devices, and brings the promise to society of better solutions in terms of performance, efficiency and usability. However, CPS are often highly safety critical, e.g. cars or medical devices, thus the utmost care must be taken that optimization of performance does not hamper crucial safety conditions. Given the constant growth in complexity of CPS, this task is becoming increasingly demanding for companies to handle with existing methods. The principle barrier for mastering the engineering of complex CPS being both trustworthy and efficient is the lack of a theoretical well-founded framework for CPS engineering supported by powerful tools, that will enable companies to timely meet increasing market demands.
With his extensive contributions to model-driven methodologies, and as provider of one of the “foremost” tools for embedded systems verification, the PI is well prepared to provide the missing framework. The LASSO framework will support the quantitative modeling of both cyber- and physical components, their efficient analysis, the learning of models for unknown components, as well as automatic synthesis and optimization of missing cyber-components from specifications. LASSO will provide the new generation of scalable tools for CPS, allowing trade-offs between safety constraints and performance measure to be made.
LASSO will achieve its objective by ground-breaking and extensive combinations of two different research areas: model checking and machine learning. The framework will develop a complete metric approximation theory for quantitative models, allowing properties to be inferred from reduced or learned models with metric guarantees of their validity in the original system. Further, the applicability of the framework will be validated through a number of CPS case studies, and the tools developed will be made generally available.
Summary
Cyber-physical systems (CPS) are emerging throughout society, e.g. traffic systems, smart grids, smart cities, and medical devices, and brings the promise to society of better solutions in terms of performance, efficiency and usability. However, CPS are often highly safety critical, e.g. cars or medical devices, thus the utmost care must be taken that optimization of performance does not hamper crucial safety conditions. Given the constant growth in complexity of CPS, this task is becoming increasingly demanding for companies to handle with existing methods. The principle barrier for mastering the engineering of complex CPS being both trustworthy and efficient is the lack of a theoretical well-founded framework for CPS engineering supported by powerful tools, that will enable companies to timely meet increasing market demands.
With his extensive contributions to model-driven methodologies, and as provider of one of the “foremost” tools for embedded systems verification, the PI is well prepared to provide the missing framework. The LASSO framework will support the quantitative modeling of both cyber- and physical components, their efficient analysis, the learning of models for unknown components, as well as automatic synthesis and optimization of missing cyber-components from specifications. LASSO will provide the new generation of scalable tools for CPS, allowing trade-offs between safety constraints and performance measure to be made.
LASSO will achieve its objective by ground-breaking and extensive combinations of two different research areas: model checking and machine learning. The framework will develop a complete metric approximation theory for quantitative models, allowing properties to be inferred from reduced or learned models with metric guarantees of their validity in the original system. Further, the applicability of the framework will be validated through a number of CPS case studies, and the tools developed will be made generally available.
Max ERC Funding
2 493 750 €
Duration
Start date: 2015-11-01, End date: 2021-10-31
Project acronym LCC
Project Coupled Cluster Calculations on Large Molecular Systems
Researcher (PI) Poul Jørgensen
Host Institution (HI) AARHUS UNIVERSITET
Call Details Advanced Grant (AdG), PE4, ERC-2011-ADG_20110209
Summary Quantum mechanics provides the key to the understanding of the molecular world. Many years of theoretical research have made coupled cluster calculations the state-of-the-art method for small molecules, where calculations have reached an accuracy often challenging experimental results. To describe large molecular systems with coupled cluster methods, the computational scaling with the system size of existing methods represents a roadblock to progress. The ultimate goal is to obtain coupled cluster methods that scale linearly with system size and where the calculations are embarrassingly parallel, such that calculations for small and large molecular systems require the same computational wall time. This proposal describes how this goal may be accomplished. The key is to express the coupled cluster wave function in a basis of local Hartree-Fock (HF) orbitals. We have recently shown how such a local HF basis may be obtained and described how linear-scaling, embarrassingly parallel coupled cluster energies may be obtained. Here we present proof-of-concept calculations for the energy and the molecular gradient for the simple model MP2 (second order Møller-Plesset perturbation theory) and propose to use the same technology for higher level coupled cluster methods to yield not only the energy of a large molecule, but also molecular properties as the equilibrium geometry, harmonic frequencies, excitation energies and transition moments, nuclear shieldings, polarizabilities and electronic and vibrational circular dichroism. This proposal will open a new era of accurate quantum calculations on large molecular systems such as nanoparticles and proteins. The presented developments will accelerate research, not only in chemistry and physics, but in molecular science and engineering in general.
Summary
Quantum mechanics provides the key to the understanding of the molecular world. Many years of theoretical research have made coupled cluster calculations the state-of-the-art method for small molecules, where calculations have reached an accuracy often challenging experimental results. To describe large molecular systems with coupled cluster methods, the computational scaling with the system size of existing methods represents a roadblock to progress. The ultimate goal is to obtain coupled cluster methods that scale linearly with system size and where the calculations are embarrassingly parallel, such that calculations for small and large molecular systems require the same computational wall time. This proposal describes how this goal may be accomplished. The key is to express the coupled cluster wave function in a basis of local Hartree-Fock (HF) orbitals. We have recently shown how such a local HF basis may be obtained and described how linear-scaling, embarrassingly parallel coupled cluster energies may be obtained. Here we present proof-of-concept calculations for the energy and the molecular gradient for the simple model MP2 (second order Møller-Plesset perturbation theory) and propose to use the same technology for higher level coupled cluster methods to yield not only the energy of a large molecule, but also molecular properties as the equilibrium geometry, harmonic frequencies, excitation energies and transition moments, nuclear shieldings, polarizabilities and electronic and vibrational circular dichroism. This proposal will open a new era of accurate quantum calculations on large molecular systems such as nanoparticles and proteins. The presented developments will accelerate research, not only in chemistry and physics, but in molecular science and engineering in general.
Max ERC Funding
1 738 432 €
Duration
Start date: 2012-05-01, End date: 2017-04-30
Project acronym MatMech
Project Live Tapings of Material Formation: Unravelling formation mechanisms in materials chemistry through Multimodal X-ray total scattering studies
Researcher (PI) Kirsten Marie Ørnsbjerg Jensen
Host Institution (HI) KOBENHAVNS UNIVERSITET
Call Details Starting Grant (StG), PE5, ERC-2018-STG
Summary With this proposal, I want to develop a new, multimodal approach to in situ X-ray scattering studies to unravel formation mechanisms of the solid state. The aim of the project is to develop a unified view of metal oxide nucleation processes on the atomic scale: From precursor complexes over pre-nucelation clusters to the final crystalline particle.
The development of new materials relies on our understanding of the relation between material structure, properties and synthesis. While the intense focus on ‘materials by design’ have made it possible to predict the properties of many materials given an atomic arrangement, actually knowing how to synthesize it is a completely different story. Material synthesis methods are to a large degree developed by extensive parameter studies based on trial-and-error experiments. Specifically, our knowledge of particle nucleation is lacking, as even non-classical views on nucleation such as the concept of pre-nucleation clusters do not apply an atomistic view of the formation process. Here, I want to use new methods in X-ray total scattering and Pair Distribution Function analysis to follow nucleation processes to establish the framework needed for predictive material synthesis. One of the large challenges in studying nucleation is the lack of a characterization method that can give structural information on materials without long-range order. I have demonstrated that time-resolved X-ray total scattering gives new possibilities for following structural changes in a synthesis, and the use of total scattering has opened for a new view on material formation. However, the complexity of the structures involved in nucleation processes is too large to obtain sufficient information from X-ray total scattering alone. Here, I will combine X-ray total scattering data with complementary techniques using a new multimodal approach for complex modelling analysis, providing a unifying view on material nucleation.
Summary
With this proposal, I want to develop a new, multimodal approach to in situ X-ray scattering studies to unravel formation mechanisms of the solid state. The aim of the project is to develop a unified view of metal oxide nucleation processes on the atomic scale: From precursor complexes over pre-nucelation clusters to the final crystalline particle.
The development of new materials relies on our understanding of the relation between material structure, properties and synthesis. While the intense focus on ‘materials by design’ have made it possible to predict the properties of many materials given an atomic arrangement, actually knowing how to synthesize it is a completely different story. Material synthesis methods are to a large degree developed by extensive parameter studies based on trial-and-error experiments. Specifically, our knowledge of particle nucleation is lacking, as even non-classical views on nucleation such as the concept of pre-nucleation clusters do not apply an atomistic view of the formation process. Here, I want to use new methods in X-ray total scattering and Pair Distribution Function analysis to follow nucleation processes to establish the framework needed for predictive material synthesis. One of the large challenges in studying nucleation is the lack of a characterization method that can give structural information on materials without long-range order. I have demonstrated that time-resolved X-ray total scattering gives new possibilities for following structural changes in a synthesis, and the use of total scattering has opened for a new view on material formation. However, the complexity of the structures involved in nucleation processes is too large to obtain sufficient information from X-ray total scattering alone. Here, I will combine X-ray total scattering data with complementary techniques using a new multimodal approach for complex modelling analysis, providing a unifying view on material nucleation.
Max ERC Funding
1 493 269 €
Duration
Start date: 2019-02-01, End date: 2024-01-31
Project acronym MEME
Project Memory Engram Maintenance and Expression
Researcher (PI) Tomas RYAN
Host Institution (HI) THE PROVOST, FELLOWS, FOUNDATION SCHOLARS & THE OTHER MEMBERS OF BOARD OF THE COLLEGE OF THE HOLY & UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN
Call Details Starting Grant (StG), LS5, ERC-2016-STG
Summary The goal of this project is to understand how specific memory engrams are physically stored in the brain. Connectionist theories of memory storage have guided research into the neuroscience of memory for over a half century, but have received little direct proof due to experimental limitations. The major confound that has limited direct testing of such theories has been an inability to identify the cells and circuits that store specific memories. Memory engram technology, which allows the tagging and in vivo manipulation of specific engram cells, has recently allowed us to overcome this empirical limitation and has revolutionised the way memory can be studied in rodent models. Based on our research it is now known that sparse populations of hippocampal neurons that were active during a defined learning experience are both sufficient and necessary for retrieval of specific contextual memories. More recently we have established that hippocampal engram cells preferentially synapse directly onto postsynaptic engram cells. This “engram cell connectivity” could provide the neurobiological substrate for the storage of multimodal memories through a distributed engram circuit. However it is currently unknown whether engram cell connectivity itself is important for memory function. The proposed integrative neuroscience project will employ inter-disciplinary methods to directly probe the importance of engram cell connectivity for memory retrieval, storage, and encoding. The outcomes will directly inform a novel and comprehensive neurobiological model of memory engram storage.
Summary
The goal of this project is to understand how specific memory engrams are physically stored in the brain. Connectionist theories of memory storage have guided research into the neuroscience of memory for over a half century, but have received little direct proof due to experimental limitations. The major confound that has limited direct testing of such theories has been an inability to identify the cells and circuits that store specific memories. Memory engram technology, which allows the tagging and in vivo manipulation of specific engram cells, has recently allowed us to overcome this empirical limitation and has revolutionised the way memory can be studied in rodent models. Based on our research it is now known that sparse populations of hippocampal neurons that were active during a defined learning experience are both sufficient and necessary for retrieval of specific contextual memories. More recently we have established that hippocampal engram cells preferentially synapse directly onto postsynaptic engram cells. This “engram cell connectivity” could provide the neurobiological substrate for the storage of multimodal memories through a distributed engram circuit. However it is currently unknown whether engram cell connectivity itself is important for memory function. The proposed integrative neuroscience project will employ inter-disciplinary methods to directly probe the importance of engram cell connectivity for memory retrieval, storage, and encoding. The outcomes will directly inform a novel and comprehensive neurobiological model of memory engram storage.
Max ERC Funding
1 500 000 €
Duration
Start date: 2017-02-01, End date: 2022-01-31