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GreenOnWaterCat SIGNED

Unravelling the Nature of Green Organic “On-Water” Catalysis via Novel Quantum Chemical Methods

Total Cost €

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EC-Contrib. €

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Partnership

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Project "GreenOnWaterCat" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAET PADERBORN 

Organization address
address: WARBURGER STRASSE 100
city: PADERBORN
postcode: 33098
website: www.uni-paderborn.de

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 Germany [DE]
 Project website https://upb.de/dcm
 Total cost 1˙499˙875 €
 EC max contribution 1˙499˙875 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-STG
 Funding Scheme ERC-STG
 Starting year 2017
 Duration (year-month-day) from 2017-01-01   to  2021-12-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAET PADERBORN DE (PADERBORN) coordinator 1˙499˙875.00

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 Project objective

The target of the research program, GreenOnWaterCat, is to revolutionize the understanding of green “on-water” catalysis and to unravel its microscopic origin. To enable these goals to be reached, several novel theoretical methods will be developed and implemented that will enable for unprecedented large-scale quantum molecular dynamics simulations, where both the electronic and nuclear Schrödinger equations are solved simultaneously. In addition, these methods will also allow the efficient computation of various state-of-the-art vibrational spectroscopies “on-the-fly”, at essentially no additional computational cost. Furthermore, new analysis techniques permit to assign the spectra and explain their correlation with the atomic structure in order to gain invaluable insights and eventually grasp the relationships between the dynamics and structure of “on-water” catalysis and vibrational spectroscopies. Since the latter offers a convenient connection to experiment, the unique results are of utmost value in order to explain the experimental findings. In consequence, new synthetic processes based on the “on-water” phenomenon will be proposed and investigated. The expected results will be most helpful so that water will soon become not only a viable, but also very attractive solvent in the design of novel synthetic processes and to make it even more useful for industrial applications. Beside the development and implementation of novel computational methods, which will be made publicly available, the additional outcomes expected are as follows:

• To conclusively explain the underlying mechanism of the “on-water” rate phenomenon for the first time • To elucidate the experimental measurements and characterize the corresponding atomic structure • To propose novel synthetic processes which exploit the “on-water” concept, such as catalysis at the organic/metal oxide interface • To investigate the possibility of “on-water” catalysis using two water-insoluble solid reactants

 Publications

year authors and title journal last update
List of publications.
2019 Timothy Clark, Julian Heske, Thomas D. Kühne
Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H 2 O and D 2 O
published pages: 2461-2465, ISSN: 1439-4235, DOI: 10.1002/cphc.201900839
ChemPhysChem 20/19 2019-11-13
2018 Deepak Ojha, Kristof Karhan, Thomas D. Kühne
On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
published pages: , ISSN: 2045-2322, DOI: 10.1038/s41598-018-35357-9
Scientific Reports 8/1 2019-11-13
2019 Dorothee Richters, Michael Lass, Andrea Walther, Christian Plessl, Thomas D. Kuhne
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
published pages: , ISSN: 1815-2406, DOI: 10.4208/cicp.oa-2018-0053
Communications in Computational Physics 25/2 2019-11-13
2019 Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, Thomas D. Kühne
Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
published pages: 1-10, ISSN: 0026-8976, DOI: 10.1080/00268976.2019.1620358
Molecular Physics 2019-11-13
2019 Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich
i-PI 2.0: A universal force engine for advanced molecular simulations
published pages: 214-223, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.09.020
Computer Physics Communications 236 2019-11-13
2019 Sam Azadi, Thomas D. Kühne
Unconventional phase III of high-pressure solid hydrogen
published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.100.155103
Physical Review B 100/15 2019-11-13
2019 Deepak Ojha, Naveen Kumar Kaliannan, Thomas D. Kühne
Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface
published pages: , ISSN: 2399-3669, DOI: 10.1038/s42004-019-0220-6
Communications Chemistry 2/1 2019-11-13
2019 Hossam Elgabarty, Naveen Kumar Kaliannan, Thomas D. Kühne
Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
published pages: , ISSN: 2045-2322, DOI: 10.1038/s41598-019-46449-5
Scientific Reports 9/1 2019-11-13
2019 Ralf Walczak, Aleksandr Savateev, Julian Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas D. Kühne, Bogdan Kurpil, Markus Antonietti, Martin Oschatz
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
published pages: 2819-2827, ISSN: 2398-4902, DOI: 10.1039/c9se00486f
Sustainable Energy & Fuels 3/10 2019-11-13
2018 Francesco Calcavecchia, Thomas D. Kühne
Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
published pages: , ISSN: 0932-0784, DOI: 10.1515/zna-2018-0180
Zeitschrift für Naturforschung A 0/0 2019-06-13
2018 Thomas D. Kühne, Emil Prodan
Disordered crystals from first principles I: Quantifying the configuration space
published pages: 120-149, ISSN: 0003-4916, DOI: 10.1016/j.aop.2018.01.016
Annals of Physics 391 2019-06-13
2018 Sam Azadi, T. D. Kühne
Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
published pages: 205428, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.205428
Physical Review B 97/20 2019-06-13
2018 Deepak Ojha, Andrés Henao, Thomas D. Kühne
Nuclear quantum effects on the vibrational dynamics of liquid water
published pages: 102328, ISSN: 0021-9606, DOI: 10.1063/1.5005500
The Journal of Chemical Physics 148/10 2019-06-13

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