Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition-Reference-Cited by-同舟云学术

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Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition

Published:2019-07-09 Issue:31 Volume:123 Page:6851-6856
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Polino Daniela¹²^ORCID,Parrinello Michele¹²³

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

2. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

3. Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy

Funder

H2020 European Research Council

Casale SA

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b05271

Reference46 articles.

1. Perspective: Polarizable continuum models for quantum-mechanical descriptions

2. Current Status of Transition-State Theory

3. Polarizable continuum model

4. Urea hydrolysis in soil: Effects of urea concentration and soil pH

5. The urea decomposition product cyanate promotes endothelial dysfunction

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