Efficient Reaction Space Exploration with ChemTraYzer-TAD-Reference-Cited by-同舟云学术

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Efficient Reaction Space Exploration with ChemTraYzer-TAD

Published:2022-02-10 Issue:4 Volume:62 Page:890-902
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Krep Lukas¹^ORCID,Roy Indu Sekhar¹,Kopp Wassja¹,Schmalz Felix¹^ORCID,Huang Can¹,Leonhard Kai¹

Affiliation:

1. Institute of Technical Thermodynamics, RWTH Aachen University, Aachen 52062, Germany

Funder

Bundesministerium f?r Bildung und Forschung

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01197

Reference93 articles.

1. Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels

2. A Comprehensive Modeling Study of n-Heptane Oxidation

3. Critical Evaluation of Thermochemical Properties of C1–C4Species: Updated Group-Contributions to Estimate Thermochemical Properties

4. Updated thermochemistry for renewable transportation fuels: New groups and group values for acetals and ethers, their radicals, and peroxy species

5. Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

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4. Tracking Thermo-Oxidation Reaction Products and Pathways of Modified Lignin Structures from Reactive Molecular Dynamics Simulations;The Journal of Physical Chemistry A;2024-06-25

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