Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?-Reference-Cited by-同舟云学术

Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?

Published:2019 Issue:27 Volume:21 Page:14799-14810
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Červinka Ctirad¹²³⁴^ORCID,Beran Gregory J. O.⁵⁶⁷⁸^ORCID

Affiliation:

1. Department of Physical Chemistry

2. University of Chemistry and Technology Prague

3. CZ-166 28 Prague 6

4. Czech Republic

5. Department of Chemistry

6. University of California, Riverside

7. California 92521

8. USA

Abstract

State-of-the-art ab initio predictions of sublimation pressures, matching experiment to a factor of 2–10, outperform the reliability of empirical estimates.

Funder

Division of Chemistry

Ministerstvo Školství, Mládeže a Tělovýchovy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01572H

Reference101 articles.

1. The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature

3. Simultaneous Treatment of Vapor Pressures and Related Thermal Data Between the Triple and Normal Boiling Temperatures for n‐Alkanes C5–C20

4. Simple and controlled extrapolation of vapor pressures toward the triple point

5. Selection of Prediction Methods for Thermophysical Properties for Process Modeling and Product Design of Biodiesel Manufacturing

Cited by 19 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. Sublimation pressures of common volatiles at low temperature and maps of supervolatile cold traps on the Moon;Icarus;2024-07

2. Distinction and Quantification of Noncovalent Dispersive and Hydrophobic Effects;Molecules;2024-04-02

3. The relationships between enthalpy and volume changes of aromatic compounds on melting at Tm and 298.15 K;The Journal of Chemical Thermodynamics;2024-01

4. Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach;The Journal of Chemical Physics;2023-01-26

5. Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials;Chemical Science;2023