Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate
Author:
Affiliation:
1. Institute of Fundamental Sciences
2. Kemerovo State University
3. Kemerovo
4. Russia
Abstract
A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures.
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/RA/D0RA08588J
Reference73 articles.
1. Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
2. Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
3. Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
4. High pressure: a complementary tool for probing solid-state processes
5. Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study
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