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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.

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

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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