Project acronym CHEMOSENSORYCIRCUITS
Project Function of Chemosensory Circuits
Researcher (PI) Emre Yaksi
Host Institution (HI) NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU
Call Details Starting Grant (StG), LS5, ERC-2013-StG
Summary Smell and taste are the least studied of all senses. Very little is known about chemosensory information processing beyond the level of receptor neurons. Every morning we enjoy our coffee thanks to our brains ability to combine and process multiple sensory modalities. Meanwhile, we can still review a document on our desk by adjusting the weights of numerous sensory inputs that constantly bombard our brains. Yet, the smell of our coffee may remind us that pleasant weekend breakfast through associative learning and memory. In the proposed project we will explore the function and the architecture of neural circuits that are involved in olfactory and gustatory information processing, namely habenula and brainstem. Moreover we will investigate the fundamental principles underlying multimodal sensory integration and the neural basis of behavior in these highly conserved brain areas.
To achieve these goals we will take an innovative approach by combining two-photon calcium imaging, optogenetics and electrophysiology with the expanding genetic toolbox of a small vertebrate, the zebrafish. This pioneering approach will enable us to design new types of experiments that were unthinkable only a few years ago. Using this unique combination of methods, we will monitor and perturb the activity of functionally distinct elements of habenular and brainstem circuits, in vivo. The habenula and brainstem are important in mediating stress/anxiety and eating habits respectively. Therefore, understanding the neural computations in these brain regions is important for comprehending the neural mechanisms underlying psychological conditions related to anxiety and eating disorders. We anticipate that our results will go beyond chemical senses and contribute new insights to the understanding of how brain circuits work and interact with the sensory world to shape neural activity and behavioral outputs of animals.
Summary
Smell and taste are the least studied of all senses. Very little is known about chemosensory information processing beyond the level of receptor neurons. Every morning we enjoy our coffee thanks to our brains ability to combine and process multiple sensory modalities. Meanwhile, we can still review a document on our desk by adjusting the weights of numerous sensory inputs that constantly bombard our brains. Yet, the smell of our coffee may remind us that pleasant weekend breakfast through associative learning and memory. In the proposed project we will explore the function and the architecture of neural circuits that are involved in olfactory and gustatory information processing, namely habenula and brainstem. Moreover we will investigate the fundamental principles underlying multimodal sensory integration and the neural basis of behavior in these highly conserved brain areas.
To achieve these goals we will take an innovative approach by combining two-photon calcium imaging, optogenetics and electrophysiology with the expanding genetic toolbox of a small vertebrate, the zebrafish. This pioneering approach will enable us to design new types of experiments that were unthinkable only a few years ago. Using this unique combination of methods, we will monitor and perturb the activity of functionally distinct elements of habenular and brainstem circuits, in vivo. The habenula and brainstem are important in mediating stress/anxiety and eating habits respectively. Therefore, understanding the neural computations in these brain regions is important for comprehending the neural mechanisms underlying psychological conditions related to anxiety and eating disorders. We anticipate that our results will go beyond chemical senses and contribute new insights to the understanding of how brain circuits work and interact with the sensory world to shape neural activity and behavioral outputs of animals.
Max ERC Funding
1 499 471 €
Duration
Start date: 2014-04-01, End date: 2019-03-31
Project acronym CONSTRUCTIVEMEM
Project Emergence and decline of constructive memory – Life-span changes in a common brain network for imagination and episodic memory
Researcher (PI) Anders Martin Fjell
Host Institution (HI) UNIVERSITETET I OSLO
Call Details Starting Grant (StG), SH4, ERC-2011-StG_20101124
Summary The creation of personal, episodic memory from a previous experience is a remarkably complex process, which substantially differs from the processes leading to non-personal knowledge and memory about the world, so-called semantic memory. The act of remembering an episodic event is as much an act of creation as an act of reproduction. Modality-specific memory items are assembled through a re-construction process that allows us to re-experience the episode in rich details. Recent research has shown that recall of episodes and imagination of the future depends on a common core brain network. Early damage to this network will dramatically affect the development of personal memories, effectively preventing the creation of a vivid personal past, while leaving general cognitive development relatively intact. Still, no attempts have been made to study how development and subsequent aging of constructive memory, the arguably most relevant form of memory for daily life-function, is determined by structural and functional properties of the brain. I propose to study how characteristics of the brain determine the development of the ability to form episodic memories in childhood, and how the same factors contribute to the decline in episodic memory function experienced by most healthy elderly. The aim of the current proposal is to understand how maturation and aging of the brain networks for reconstructive memory impacts the ability to form and re-experience ones past. To address this aim, we will study children (4-10 years), adolescents (11-19 years), young adults (20-30 years) and elderly (60-80 years), 100 participants in each group, with repeated cognitive testing and brain scanning with magnetic resonance imaging (MRI). The children will be examined annually, yielding four examinations, while the other participants will be examined bi-annually, yielding to examinations within the project period.
Summary
The creation of personal, episodic memory from a previous experience is a remarkably complex process, which substantially differs from the processes leading to non-personal knowledge and memory about the world, so-called semantic memory. The act of remembering an episodic event is as much an act of creation as an act of reproduction. Modality-specific memory items are assembled through a re-construction process that allows us to re-experience the episode in rich details. Recent research has shown that recall of episodes and imagination of the future depends on a common core brain network. Early damage to this network will dramatically affect the development of personal memories, effectively preventing the creation of a vivid personal past, while leaving general cognitive development relatively intact. Still, no attempts have been made to study how development and subsequent aging of constructive memory, the arguably most relevant form of memory for daily life-function, is determined by structural and functional properties of the brain. I propose to study how characteristics of the brain determine the development of the ability to form episodic memories in childhood, and how the same factors contribute to the decline in episodic memory function experienced by most healthy elderly. The aim of the current proposal is to understand how maturation and aging of the brain networks for reconstructive memory impacts the ability to form and re-experience ones past. To address this aim, we will study children (4-10 years), adolescents (11-19 years), young adults (20-30 years) and elderly (60-80 years), 100 participants in each group, with repeated cognitive testing and brain scanning with magnetic resonance imaging (MRI). The children will be examined annually, yielding four examinations, while the other participants will be examined bi-annually, yielding to examinations within the project period.
Max ERC Funding
1 499 088 €
Duration
Start date: 2012-02-01, End date: 2017-01-31
Project acronym GINE
Project General Institutional Equilibrium
- theory and policy implications
Researcher (PI) Bard Harstad
Host Institution (HI) UNIVERSITETET I OSLO
Call Details Starting Grant (StG), SH1, ERC-2011-StG_20101124
Summary Existing institutional theory, including political economics and contract theory, convincingly show that institutional details have large impacts on economic and policy outcomes. Once this is recognized, it follows that contracts should depend on the organisational design of the institution to which the contract is offered. Stage 1 of Project Gine aims at characterising optimal contracts as a function of this design. Stage 2 develops a framework for endogenising and characterising the optimal institutional design. At Stage 3, sets of institutions are endogenised at the same time, where the design of one is an optimal response to the designs of the others. This outcome is referred to as a general institutional equilibrium.
Such a theory or methodological framework has several immensely important applications. Development aid contracts should carefully account for the political structure in the recipient country; otherwise the effect of aid may surprise and be counterproductive. The major application motivating this study, however, is environmental policy. Not only must the optimal environmental policy be conditioned on political economy forces; it must also be a function of institutional details, such as the political system. This can explain why the choice of instrument differs across political systems, and why politicians often prefer standards rather than economic instruments. Furthermore, we still do not have a good knowledge of how to design effective and implementable international environmental treaties. The optimal treaty design as well as the best choice of policy instrument must take into account that certain institutions (e.g., interest groups, firm structures, and perhaps even local governance) respond endogenously to these policies.
Summary
Existing institutional theory, including political economics and contract theory, convincingly show that institutional details have large impacts on economic and policy outcomes. Once this is recognized, it follows that contracts should depend on the organisational design of the institution to which the contract is offered. Stage 1 of Project Gine aims at characterising optimal contracts as a function of this design. Stage 2 develops a framework for endogenising and characterising the optimal institutional design. At Stage 3, sets of institutions are endogenised at the same time, where the design of one is an optimal response to the designs of the others. This outcome is referred to as a general institutional equilibrium.
Such a theory or methodological framework has several immensely important applications. Development aid contracts should carefully account for the political structure in the recipient country; otherwise the effect of aid may surprise and be counterproductive. The major application motivating this study, however, is environmental policy. Not only must the optimal environmental policy be conditioned on political economy forces; it must also be a function of institutional details, such as the political system. This can explain why the choice of instrument differs across political systems, and why politicians often prefer standards rather than economic instruments. Furthermore, we still do not have a good knowledge of how to design effective and implementable international environmental treaties. The optimal treaty design as well as the best choice of policy instrument must take into account that certain institutions (e.g., interest groups, firm structures, and perhaps even local governance) respond endogenously to these policies.
Max ERC Funding
760 170 €
Duration
Start date: 2012-07-01, End date: 2016-06-30
Project acronym MicroDE
Project Interpreting the irrecoverable microbiota in digestive ecosystems
Researcher (PI) Phillip Byron Pope
Host Institution (HI) NORGES MILJO-OG BIOVITENSKAPLIGE UNIVERSITET
Call Details Starting Grant (StG), LS9, ERC-2013-StG
Summary Currently available enzyme technology is insufficient to economically degrade plant biomass, and presumably will remain so whilst fundamental questions are inadequately answered, the most evident being: “how do microbes and their enzymes interact with plant cell walls?” Compounding these difficulties is the “cultivability bottleneck”. The microbes that harbor the answers to these questions are largely irrecoverable in isolate form, which restricts access to their genetic and metabolic machinery.
The present project will address these issues by applying a progressive interdisciplinary approach to study and compare natural and engineered digestive ecosystems that are linked together via overlapping phenotypic and functional traits (i.e. biomass degradation). The project aims to generate insight into diverse uncultured microbial lineages and uncover core enzyme systems for biomass degradation that are present in multiple environments. To achieve its objectives the project will employ a combination of predictive genome-reconstruction technologies, as well as metagenome-directed isolation strategies to target dominant and novel saccharolytic species. Furthermore we will develop and take advantage of advanced software for enzyme annotation and phylogenetic binning as it is being developed. Relevant genes identified from reconstructed genomes and/or transcriptome data for isolates will be cloned, over-expressed and their gene products tested using state-of-the-art carbohydrate microarray technologies, prior to being characterized in detail.
The project will complement existing activities at the PI’s university on (1) polysaccharide converting enzymes in a biorefining context, (2) the impact of intestinal fiber deconstruction on satiety and (3) enhanced production of biogas. We expect to unravel novel aspects of the microbial ecology within these systems/processes. Furthermore, it is envisaged that novel isolates and enzymes will enter into live bioenergy projects.
Summary
Currently available enzyme technology is insufficient to economically degrade plant biomass, and presumably will remain so whilst fundamental questions are inadequately answered, the most evident being: “how do microbes and their enzymes interact with plant cell walls?” Compounding these difficulties is the “cultivability bottleneck”. The microbes that harbor the answers to these questions are largely irrecoverable in isolate form, which restricts access to their genetic and metabolic machinery.
The present project will address these issues by applying a progressive interdisciplinary approach to study and compare natural and engineered digestive ecosystems that are linked together via overlapping phenotypic and functional traits (i.e. biomass degradation). The project aims to generate insight into diverse uncultured microbial lineages and uncover core enzyme systems for biomass degradation that are present in multiple environments. To achieve its objectives the project will employ a combination of predictive genome-reconstruction technologies, as well as metagenome-directed isolation strategies to target dominant and novel saccharolytic species. Furthermore we will develop and take advantage of advanced software for enzyme annotation and phylogenetic binning as it is being developed. Relevant genes identified from reconstructed genomes and/or transcriptome data for isolates will be cloned, over-expressed and their gene products tested using state-of-the-art carbohydrate microarray technologies, prior to being characterized in detail.
The project will complement existing activities at the PI’s university on (1) polysaccharide converting enzymes in a biorefining context, (2) the impact of intestinal fiber deconstruction on satiety and (3) enhanced production of biogas. We expect to unravel novel aspects of the microbial ecology within these systems/processes. Furthermore, it is envisaged that novel isolates and enzymes will enter into live bioenergy projects.
Max ERC Funding
1 467 176 €
Duration
Start date: 2014-02-01, End date: 2019-01-31
Project acronym NANOSCOPY
Project High-speed chip-based nanoscopy to discover real-time sub-cellular dynamics
Researcher (PI) Balpreet Singh Ahluwalia
Host Institution (HI) UNIVERSITETET I TROMSOE - NORGES ARKTISKE UNIVERSITET
Call Details Starting Grant (StG), PE7, ERC-2013-StG
Summary Optical nanoscopy has given a glimpse of the impact it may have on medical care in the future. Slow imaging speed and the complexity of the current nanoscope limits its use for living cells. The imaging speed is limited by the bulk optics that is used in present nanoscopy. In this project, I propose a paradigm-shift in the field of advanced microscopy by developing optical nanoscopy based on a photonic integrated circuit. The project will take advantage of nanotechnology to fabricate an advance waveguide-chip, while fast telecom optical devices will provide switching of light to the chip, enhancing the speed of imaging. This unconventional route will change the field of optical microscopy, as a simple chip-based system can be added to a normal microscope. In this project, I will build a waveguide-based structured-illumination microscope (W-SIM) to acquire fast images (25 Hz or better) from a living cell with an optical resolution of 50-100 nm. I will use W-SIM to discover the dynamics (opening and closing) of fenestrations (100 nm) present in the membrane of a living liver sinusoidal scavenger endothelial cell. It is believed among the Hepatology community that these fenestrations open and close dynamically, however there is no scientific evidence to support this hypothesis because of the lack of suitable tools. The successful imaging of fenestration kinetics in a live cell during this project will provide new fundamental knowledge and benefit human health with improved diagnoses and drug discovery for liver. Chip-based nanoscopy is a new research field, inherently making this a high-risk project, but the possible gains are also high. The W-SIM will be the first of its kind, which may open a new era of simple, integrated nanoscopy. The proposed multiple-disciplinary project requires a near-unique expertise in the field of laser physics, integrated optics, advanced microscopy and cell-biology that I have acquired at leading research centers on three continents.
Summary
Optical nanoscopy has given a glimpse of the impact it may have on medical care in the future. Slow imaging speed and the complexity of the current nanoscope limits its use for living cells. The imaging speed is limited by the bulk optics that is used in present nanoscopy. In this project, I propose a paradigm-shift in the field of advanced microscopy by developing optical nanoscopy based on a photonic integrated circuit. The project will take advantage of nanotechnology to fabricate an advance waveguide-chip, while fast telecom optical devices will provide switching of light to the chip, enhancing the speed of imaging. This unconventional route will change the field of optical microscopy, as a simple chip-based system can be added to a normal microscope. In this project, I will build a waveguide-based structured-illumination microscope (W-SIM) to acquire fast images (25 Hz or better) from a living cell with an optical resolution of 50-100 nm. I will use W-SIM to discover the dynamics (opening and closing) of fenestrations (100 nm) present in the membrane of a living liver sinusoidal scavenger endothelial cell. It is believed among the Hepatology community that these fenestrations open and close dynamically, however there is no scientific evidence to support this hypothesis because of the lack of suitable tools. The successful imaging of fenestration kinetics in a live cell during this project will provide new fundamental knowledge and benefit human health with improved diagnoses and drug discovery for liver. Chip-based nanoscopy is a new research field, inherently making this a high-risk project, but the possible gains are also high. The W-SIM will be the first of its kind, which may open a new era of simple, integrated nanoscopy. The proposed multiple-disciplinary project requires a near-unique expertise in the field of laser physics, integrated optics, advanced microscopy and cell-biology that I have acquired at leading research centers on three continents.
Max ERC Funding
1 490 976 €
Duration
Start date: 2014-02-01, End date: 2019-01-31
Project acronym NEWCONT
Project New Contexts for Old Texts: Unorthodox Texts and Monastic Manuscript Culture in Fourth- and Fifth-Century Egypt
Researcher (PI) Hugo Lundhaug
Host Institution (HI) UNIVERSITETET I OSLO
Call Details Starting Grant (StG), SH5, ERC-2011-StG_20101124
Summary "Using recently accessible Coptic monastic texts, new philology, and cognitive theories of literature and memory, this project aims to shed important new light on the production and use of some of the most enigmatic manuscripts discovered during the last century, namely the Nag Hammadi codices, together with the highly similar Berlin, Bruce, Askew, and Tchacos codices. This will be done by interpreting the contents of the codices as they are preserved to us in their Coptic versions primarily within the context of fourth- and fifth-century Egyptian monasticism and contemporary Coptic texts. This approach constitutes a decisive shift away from interpretations of the hypothetical Greek originals of this material within hypothetical first, second, or third century contexts all over the Mediterranean world, to a focus on the context of the production and use of the texts as they have been preserved in actual manuscripts. The project will approach the material from a New Philology perspective on manuscript culture, implying a focus on the users and producers of the extant manuscripts, and on textual variants, rewriting, and paratextual features as important clues. From this point of view, the project will also employ cognitive theories of literature and memory in order to illuminate early monastic attitudes towards books, canonicity, and doctrinal diversity in the context of monastic literary practices of copying, writing, memorization, and recitation, and the interfaces between orality and literacy. The project will thus combine new and traditional methodologies within a multi-disciplinary theoretical framework, thus bringing fresh theoretical and historico-philosophical approaches to bear on a traditionally methodologically conservative field of study, and has the potential to radically alter our picture of early Christian monasticism, manuscript culture, and doctrinal diversity."
Summary
"Using recently accessible Coptic monastic texts, new philology, and cognitive theories of literature and memory, this project aims to shed important new light on the production and use of some of the most enigmatic manuscripts discovered during the last century, namely the Nag Hammadi codices, together with the highly similar Berlin, Bruce, Askew, and Tchacos codices. This will be done by interpreting the contents of the codices as they are preserved to us in their Coptic versions primarily within the context of fourth- and fifth-century Egyptian monasticism and contemporary Coptic texts. This approach constitutes a decisive shift away from interpretations of the hypothetical Greek originals of this material within hypothetical first, second, or third century contexts all over the Mediterranean world, to a focus on the context of the production and use of the texts as they have been preserved in actual manuscripts. The project will approach the material from a New Philology perspective on manuscript culture, implying a focus on the users and producers of the extant manuscripts, and on textual variants, rewriting, and paratextual features as important clues. From this point of view, the project will also employ cognitive theories of literature and memory in order to illuminate early monastic attitudes towards books, canonicity, and doctrinal diversity in the context of monastic literary practices of copying, writing, memorization, and recitation, and the interfaces between orality and literacy. The project will thus combine new and traditional methodologies within a multi-disciplinary theoretical framework, thus bringing fresh theoretical and historico-philosophical approaches to bear on a traditionally methodologically conservative field of study, and has the potential to radically alter our picture of early Christian monasticism, manuscript culture, and doctrinal diversity."
Max ERC Funding
1 475 143 €
Duration
Start date: 2012-01-01, End date: 2016-12-31
Project acronym RAT MIRROR CELL
Project Deconstructing action planning and action observation in parietal circuits in rats
Researcher (PI) Jonathan Whitlock
Host Institution (HI) NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU
Call Details Starting Grant (StG), LS5, ERC-2013-StG
Summary The posterior parietal cortex (PPC) mediates cognitive motor functions including motor planning and action understanding. The latter process is thought to occur via ‘mirror’ neurons, which fire both when an animal performs an action and when it observes a cohort performing the same action. The extraordinary tuning properties of PPC cells require the convergence of sensory and motor inputs from several areas, but the function of these inputs is ill-defined since it is not yet feasible in humans or primates to reversibly inhibit targeted anatomical projections. I propose to overcome this by studying PPC in rodents, and will apply optogenetic tools and multi-tetrode recordings to characterize the function of selected cortical inputs to PPC. Similar to motor planning functions for hand or eye movements in primates, the rodent PPC encodes upcoming locomotor movements, and a growing literature suggests that rodents have a mirror system. I thus propose two related research programmes focusing on action planning and the mirror mechanism. The first project will determine if behavioral coding in PPC changes between a foraging task, in which behavior is spontaneous, and during navigational planning in a working memory-based T-maze. I will then determine if silencing fronto-parietal anatomical connections at different phases of the T-maze tasks disrupts motor planning and decision making functions in PPC. Next, I will record from PPC while rats observe cohorts performing the T-maze task to determine if the rat PPC contains mirror neurons. If I find mirror cells in rats, I will optically silence visual and frontal inputs to PPC to determine if they confer mirror selectivity to PPC. These experiments will reveal the anatomical circuitry underlying action planning and the mirror system in a way which cannot be achieved in primate models, and will open the door for studying mirror cells in rodent models of human mental disorders, including autism and Fragile-X syndrome.
Summary
The posterior parietal cortex (PPC) mediates cognitive motor functions including motor planning and action understanding. The latter process is thought to occur via ‘mirror’ neurons, which fire both when an animal performs an action and when it observes a cohort performing the same action. The extraordinary tuning properties of PPC cells require the convergence of sensory and motor inputs from several areas, but the function of these inputs is ill-defined since it is not yet feasible in humans or primates to reversibly inhibit targeted anatomical projections. I propose to overcome this by studying PPC in rodents, and will apply optogenetic tools and multi-tetrode recordings to characterize the function of selected cortical inputs to PPC. Similar to motor planning functions for hand or eye movements in primates, the rodent PPC encodes upcoming locomotor movements, and a growing literature suggests that rodents have a mirror system. I thus propose two related research programmes focusing on action planning and the mirror mechanism. The first project will determine if behavioral coding in PPC changes between a foraging task, in which behavior is spontaneous, and during navigational planning in a working memory-based T-maze. I will then determine if silencing fronto-parietal anatomical connections at different phases of the T-maze tasks disrupts motor planning and decision making functions in PPC. Next, I will record from PPC while rats observe cohorts performing the T-maze task to determine if the rat PPC contains mirror neurons. If I find mirror cells in rats, I will optically silence visual and frontal inputs to PPC to determine if they confer mirror selectivity to PPC. These experiments will reveal the anatomical circuitry underlying action planning and the mirror system in a way which cannot be achieved in primate models, and will open the door for studying mirror cells in rodent models of human mental disorders, including autism and Fragile-X syndrome.
Max ERC Funding
1 500 000 €
Duration
Start date: 2014-01-01, End date: 2018-12-31
Project acronym STUCCOFIELDS
Project Structure and scaling in computational field theories
Researcher (PI) Snorre Harald Christiansen
Host Institution (HI) UNIVERSITETET I OSLO
Call Details Starting Grant (StG), PE1, ERC-2011-StG_20101014
Summary "The numerical simulations that are used in science and industry require ever more sophisticated mathematics. For the partial differential equations that are used to model physical processes, qualitative properties such as conserved quantities and monotonicity are crucial for well-posedness. Mimicking them in the discretizations seems equally important to get reliable results.
This project will contribute to the interplay of geometry and numerical analysis by bridging the gap between Lie group based techniques and finite elements. The role of Lie algebra valued differential forms will be highlighted. One aim is to develop construction techniques for complexes of finite element spaces incorporating special functions adapted to singular perturbations. Another is to marry finite elements with holonomy based discretizations used in mathematical physics, such as the Lattice Gauge Theory of particle physics and the Regge calculus of general relativity. Stability and convergence of algorithms will be related to differential geometric properties, and the interface between numerical analysis and quantum field theory will be explored. The techniques will be applied to the simulation of mechanics of complex materials and light-matter interactions."
Summary
"The numerical simulations that are used in science and industry require ever more sophisticated mathematics. For the partial differential equations that are used to model physical processes, qualitative properties such as conserved quantities and monotonicity are crucial for well-posedness. Mimicking them in the discretizations seems equally important to get reliable results.
This project will contribute to the interplay of geometry and numerical analysis by bridging the gap between Lie group based techniques and finite elements. The role of Lie algebra valued differential forms will be highlighted. One aim is to develop construction techniques for complexes of finite element spaces incorporating special functions adapted to singular perturbations. Another is to marry finite elements with holonomy based discretizations used in mathematical physics, such as the Lattice Gauge Theory of particle physics and the Regge calculus of general relativity. Stability and convergence of algorithms will be related to differential geometric properties, and the interface between numerical analysis and quantum field theory will be explored. The techniques will be applied to the simulation of mechanics of complex materials and light-matter interactions."
Max ERC Funding
1 100 000 €
Duration
Start date: 2012-01-01, End date: 2016-12-31
Project acronym SURFSPEC
Project Theoretical multiphoton spectroscopy for understanding surfaces and interfaces
Researcher (PI) Kenneth Ruud
Host Institution (HI) UNIVERSITETET I TROMSOE - NORGES ARKTISKE UNIVERSITET
Call Details Starting Grant (StG), PE4, ERC-2011-StG_20101014
Summary The project will develop new methods for calculating nonlinear spectroscopic properties, both in the electronic as well as in the vibrational domain. The methods will be used to study molecular interactions at interfaces, allowing for a direct comparison of experimental observations with theoretical calculations. In order to explore different ways of modeling surface and interface interactions, we will develop three different ab initio methods for calculating these nonlinear molecular properties: 1) Multiscale methods, in which the interface region is partitioned into three different layers. The part involving interface-absorbed molecules will be described by quantum-chemical methods, the closest surrounding part of the system where specific interactions are important will be described by classical, polarizable force fields, and the long-range electrostatic interactions will be described by a polarizable continuum. 2) Periodic-boundary conditions: We will extend a response theory framework recently developed in our group to describe periodic systems using Gaussian basis sets. This will be achieved by deriving the necessary formulas, and interface our response framework to existing periodic-boundary codes. 3) Time-domain methods: Starting from the equation of motion for the reduced single-electron density matrix, we will propagate the electron density and the classical nuclei in time in order to model time-resolved vibrational spectroscopies.
The novelty of the project is in its focus on nonlinear molecular properties, both electronic and vibrational, and the development of computational models for surfaces and interfaces that may help rationalize experimental observations of interface phenomena and molecular adsorption at interfaces. In the application of the methods developed, particular attention will be given to nonlinear electronic and vibrational spectroscopies that selectively probe surfaces and interfaces in a non-invasive manner, such as SFG.
Summary
The project will develop new methods for calculating nonlinear spectroscopic properties, both in the electronic as well as in the vibrational domain. The methods will be used to study molecular interactions at interfaces, allowing for a direct comparison of experimental observations with theoretical calculations. In order to explore different ways of modeling surface and interface interactions, we will develop three different ab initio methods for calculating these nonlinear molecular properties: 1) Multiscale methods, in which the interface region is partitioned into three different layers. The part involving interface-absorbed molecules will be described by quantum-chemical methods, the closest surrounding part of the system where specific interactions are important will be described by classical, polarizable force fields, and the long-range electrostatic interactions will be described by a polarizable continuum. 2) Periodic-boundary conditions: We will extend a response theory framework recently developed in our group to describe periodic systems using Gaussian basis sets. This will be achieved by deriving the necessary formulas, and interface our response framework to existing periodic-boundary codes. 3) Time-domain methods: Starting from the equation of motion for the reduced single-electron density matrix, we will propagate the electron density and the classical nuclei in time in order to model time-resolved vibrational spectroscopies.
The novelty of the project is in its focus on nonlinear molecular properties, both electronic and vibrational, and the development of computational models for surfaces and interfaces that may help rationalize experimental observations of interface phenomena and molecular adsorption at interfaces. In the application of the methods developed, particular attention will be given to nonlinear electronic and vibrational spectroscopies that selectively probe surfaces and interfaces in a non-invasive manner, such as SFG.
Max ERC Funding
1 498 500 €
Duration
Start date: 2011-09-01, End date: 2016-08-31
