Reference number : GC-2017-Q1-03501, amendment number : , agreement type : G, recipient legal name : Wang, Yan (The University of British Columbia), recipient country : CA, recipient province : nan, recipient city : British Columbia|Colombie-Britannique, recipient postal code : nan, program name english : Discovery Grants Program - Individual, program name french : Programme de subventions à la découverte - individuelles, program purpose english : The dream of theoretical chemistry is highly accurate predictions of condensed-phase phenomena from first principles. Current theoretical methods either cannot consistently treat chemical reactions at a high level of accuracy, or are limited by system size or the time scale of the process. Based on some of our recent research advancement, we will further develop the theory in the methodological and conceptual fronts, including internal structures of elementary particles, efficient partial charge analyses, effective bond-strength indicators, more robust convergence acceleration schemes for self-consistent field calculations, general accurate method of estimating the enthalpies of formation for large complex molecules, and more efficient Born-Oppenheimer ab initio molecular dynamics. In the same grant period, we will also engage in the applied side of computational chemistry involving research projects on zeolite-based drug delivery systems, super-high-energy-density molecules, nanosized catalytic systems, and chemical bonding under extreme conditions. In the end, the theoretical techniques will be matured to offer the scientific community a reliable vehicle to provide qualitatively and quantitatively microscopic understanding of basic mechanisms in complex systems, and to gain insights into aspects of nature that cannot be easily probed by experimental means., program purpose french : The dream of theoretical chemistry is highly accurate predictions of condensed-phase phenomena from first principles. Current theoretical methods either cannot consistently treat chemical reactions at a high level of accuracy, or are limited by system size or the time scale of the process. Based on some of our recent research advancement, we will further develop the theory in the methodological and conceptual fronts, including internal structures of elementary particles, efficient partial charge analyses, effective bond-strength indicators, more robust convergence acceleration schemes for self-consistent field calculations, general accurate method of estimating the enthalpies of formation for large complex molecules, and more efficient Born-Oppenheimer ab initio molecular dynamics. In the same grant period, we will also engage in the applied side of computational chemistry involving research projects on zeolite-based drug delivery systems, super-high-energy-density molecules, nanosized catalytic systems, and chemical bonding under extreme conditions. In the end, the theoretical techniques will be matured to offer the scientific community a reliable vehicle to provide qualitatively and quantitatively microscopic understanding of basic mechanisms in complex systems, and to gain insights into aspects of nature that cannot be easily probed by experimental means., agreement title english : Methodological and Conceptual Development and Design of Functional Materials, agreement title french : Methodological and Conceptual Development and Design of Functional Materials, agreement number : RGPIN, agreement value : 110000.0, agreement start date : 2017-05-10, agreement end date : nan, description english : nan, description french : nan, expected results english : nan, expected results french : nan, additional information english : Grant or Award spanning more than one fiscal year. (2017-2018 to 2022-2023), additional information french : Subvention ou bourse octroyée s'appliquant à plus d'un exercice financier. (2017-2018 à 2022-2023), owner organization : nserc-crsng, owner organization title : Natural Sciences and Engineering Research Council of Canada | Conseil de recherches en sciences naturelles et en génie du Canada