Explore the words cloud of the NAMDIA project. It provides you a very rough idea of what is the project "NAMDIA" about.
The following table provides information about the project.
UNIVERSITY OF BRISTOL
|Coordinator Country||United Kingdom [UK]|
|Total cost||183˙454 €|
|EC max contribution||183˙454 € (100%)|
1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
|Duration (year-month-day)||from 2016-05-02 to 2018-05-01|
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|1||UNIVERSITY OF BRISTOL||UK (BRISTOL)||coordinator||183˙454.00|
Earth’s atmosphere is a massive photochemical reactor, and human activities are changing its chemical composition, impacting both climate and air quality. Detailed chemical mechanisms – constructed from coupled kinetic networks of thousands of elementary reactions – are crucial in advancing our fundamental understanding of atmospheric chemistry, and developing reliable predictive models. Because the elementary mechanistic details of volatile organic compound (VOC) oxidation are often beyond the reach of experiment, in silico molecular kinetics studies (utilizing ab initio quantum chemistry and nonequilibrium statistical mechanics) are increasingly used to construct atmospheric chemistry models – particularly for describing VOC kinetics on electronic ground states. For electronic excited states, in silico studies of VOC kinetics remain an almost entirely unexplored horizon, even though light absorption and dynamics on excited states initiate most of the atmosphere’s chemistry. Neglect of excited states is increasingly problematic: for example, standard ground-state oxidation kinetics cannot explain experimental results for isoprene and toluene, two of the troposphere’s most abundant VOCs. By fusing state-of-the-art ab initio quantum chemistry, excited-state dynamics, and nonequilibrium statistical mechanics, we will carry out detailed investigations of atmospheric VOC intermediates, developing new software tools, methods, and results for direct comparison with experiments. These tools will enable theoretical chemists and atmospheric modelers to calculate in silico absorption cross-sections, quantum yields, and photolysis rate coefficients for electronic excited states of key VOCs, providing insight into how excited-state dynamics impact atmospheric chemistry on global and regional scales. This project will blaze a trail in an exciting new area of physical chemistry, tightening the link between fundamental in silico chemical dynamics and applied atmospheric chemistry.
|year||authors and title||journal||last update|
Max R. McGillen, Basile F.E. Curchod, Rabi Chhantyal-Pun, Joseph M. Beames, Nathan Watson, M. Anwar H. Khan, Laura McMahon, Dudley E. Shallcross, Andrew J. Orr-Ewing
Criegee Intermediateâ€“Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere
published pages: , ISSN: 2472-3452, DOI: 10.1021/acsearthspacechem.7b00108
|ACS Earth and Space Chemistry||2019-06-13|
Hugo J. B. Marroux, Basile F. E. Curchod, Charly A. Faradji, Timothy A. Shuttleworth, Hazel A. Sparkes, Paul G. Pringle, Andrew J. Orr-Ewing
Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex
published pages: 13713-13716, ISSN: 1433-7851, DOI: 10.1002/anie.201707508
|Angewandte Chemie International Edition 56/44||2019-06-13|
Benoit Mignolet, Basile F. E. Curchod, Todd J. MartÃnez
Communication: XFAIMSâ€”eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses
published pages: 191104, ISSN: 0021-9606, DOI: 10.1063/1.4967761
|The Journal of Chemical Physics 145/19||2019-06-13|
Simon J. Bennie, Basile F. E. Curchod, Frederick R. Manby, David R. Glowacki
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
published pages: 5559-5565, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b02500
|The Journal of Physical Chemistry Letters 8/22||2019-06-13|
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