Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction-Reference-Cited by-同舟云学术

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

Published:2016-09-04 Issue:29 Volume:37 Page:2564-2572
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Hubin Pierre O.¹,Jacquemin Denis²³,Leherte Laurence¹,Vercauteren Daniel P.¹

Affiliation:

1. Laboratoire de Physico-Chimie Informatique (PCI), Unité de Chimie Physique Théorique et Structurale, University of Namur; 61 rue de Bruxelles 5000 Namur Belgium

2. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes; 2 rue de la Houssinière, BP92208 44322 Nantes Cedex 3 France

3. Institut Universitaire de France 1; rue Descartes 75231 Paris Cedex 5 France

Funder

Fund for Scientific Research (FRS-FNRS) (P.H.)

Belgian Science Policy Office

F.R.S.-FNRS

Marches

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference45 articles.

1. ReaxFF: A Reactive Force Field for Hydrocarbons

2. New empirical approach for the structure and energy of covalent systems

3. A reactive potential for hydrocarbons with intermolecular interactions

4. Charge optimized many-body potential for theSi∕SiO2system

5. An empirical valence bond approach for comparing reactions in solutions and in enzymes

Cited by 13 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Polyacrylic Acid Supported L-proline as an Effective Heterogeneous Catalyst for the Direct Asymmetric Aldol Reaction;Current Organic Synthesis;2024-02

2. A Multiple-Fidelity Method for Accurate Simulation of MoS₂ Properties Using JAX-ReaxFF and Neural Network Potentials;The Journal of Physical Chemistry Letters;2024-01-04

3. Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization;The Journal of Physical Chemistry B;2023-05-24

4. ReaxFF Reactive Molecular Dynamics Study on Methanation Reaction from Syngas;The Journal of Physical Chemistry C;2023-05-02

5. Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion;Journal of Chemical Theory and Computation;2023-04-24