EventsMOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Event submissions
Published
with-doi10.3390/mol2net-07-09252
This submission belongs to the session 03. NANOBIO.MAT-07: Nanotech., Biomed. Eng., & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021. of the event MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
Published date
19 Feb, 2021
Citation
Harbil Bediaga, On the Study of Crystal Structures by Simulation and Modeling, in Proceedings of MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed., 25 January–30 December 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-07-09252
Share
Email
Facebook
Twitter
LinkedIn

On the Study of Crystal Structures by Simulation and Modeling

Harbil Bediaga 1
1. Department of Organic Chemistry II, Faculty of Science and Technology, University of Basque Country (UPV/EHU)
Abstract

This work is a review of techniques and models for the simulation of crystalline structures. On the one hand, molecular simulation techniques are explained, including quantum techniques such as ab initio, semi-empirical and DFT, and on the other hand classical techniques such as minimization, molecular dynamics and Monte Carlo. Applications of molecular simulation techniques are also analyzed: determination of crystalline structures, how to proceed to create a model and Software example.

Keywords
crystal structures
model
simulation
Manuscript
mol2net2021_Harbil_Bediaga.pdf
Significant Study of Qualitative Research In Health Care
Aminonitrile Potential in Terms of Pharmacological and Clinical Applicability