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NAMDIA TERMINATED

NonAdiabatic Molecular Dynamics of organic Intermediates in Atmospheric chemistry

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 NAMDIA project word cloud

Explore the words cloud of the NAMDIA project. It provides you a very rough idea of what is the project "NAMDIA" about.

cross    human    quality    silico    statistical    yields    intermediates    chemical    models    dynamics    fundamental    direct    investigations    global    atmospheric    software    neglect    experimental    chemists    toluene    mechanics    abundant    excited    mechanistic    electronic    utilizing    troposphere    thousands    volatile    rate    advancing    quantum    compound    sections    carry    ground    details    air    initio    climate    trail    though    organic    link    coupled    calculate    nonequilibrium    photolysis    composition    impacting    experiment    predictive    initiate    tightening    mechanisms    earth    standard    theoretical    describing    constructed    unexplored    atmosphere    changing    almost    kinetics    elementary    voc    vocs    fusing    scales    networks    oxidation    reactions    absorption    reactor    molecular    horizon    physical    modelers    area    construct    kinetic    massive    blaze    light    chemistry    experiments    isoprene    entirely    photochemical    tools    regional    ab    coefficients   

Project "NAMDIA" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITY OF BRISTOL 

Organization address
address: BEACON HOUSE QUEENS ROAD
city: BRISTOL
postcode: BS8 1QU
website: www.bristol.ac.uk

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 183˙454 €
 EC max contribution 183˙454 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-05-02   to  2018-05-01

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY OF BRISTOL UK (BRISTOL) coordinator 183˙454.00

Map

 Project objective

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.

 Publications

year authors and title journal last update
List of publications.
2017 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 Intermediate–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
2017 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
2016 Benoit Mignolet, Basile F. E. Curchod, Todd J. Martínez
Communication: XFAIMS—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
2017 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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