Optimization of a New Reactive Force Field for Silver-Based Materials-Reference-Cited by-同舟云学术

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Optimization of a New Reactive Force Field for Silver-Based Materials

Published:2020-09-01 Issue:11 Volume:16 Page:7089-7099
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dulong Clement¹,Madebene Bruno¹,Monti Susanna²^ORCID,Richardi Johannes³^ORCID

Affiliation:

1. CNRS, De la Molécule aux Nano-Objets: Réactivité, Interactions Spectroscopies, MONARIS, Sorbonne Université, 75005, Paris, France

2. Institute of Chemistry of Organometallic Compounds, CNR-ICCOM, via G. Moruzzi 1, I-56124 Pisa, Italy

3. CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université, 75005 Paris, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00480

Reference50 articles.

1. The interface structure of n-alkylthiolate self-assembled monolayers on coinage metal surfaces

2. The gold–sulfur interface at the nanoscale

3. Gold Nanoparticles: Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and Nanotechnology

4. Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 Å Resolution

5. X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111)

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1. ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals;The Journal of Physical Chemistry C;2024-01-10

2. The formation mechanism of Sc-based metallofullerenes: a molecular dynamics simulation study;Physical Chemistry Chemical Physics;2024

3. Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials;ACS Nano;2023-03-27

4. ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives;The Journal of Chemical Physics;2022-12-28

5. ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals;Journal of Chemical Theory and Computation;2022-03-24

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