Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?-Reference-Cited by-同舟云学术

Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?

Published:2019-07-28 Issue:4 Volume:151 Page:044106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Geatches Dawn¹^ORCID,Rosbottom Ian²^ORCID,Marchese Robinson Richard L.²^ORCID,Byrne Peter³^ORCID,Hasnip Phil³^ORCID,Probert Matt I. J.³^ORCID,Jochym Dominik⁴^ORCID,Maloney Andrew⁵^ORCID,Roberts Kevin J.²^ORCID

Affiliation:

1. Science and Technologies Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom

2. Centre for the Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom

3. Department of Physics, University of York, Heslington YO10 5DD, United Kingdom

4. Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Campus, Didcot OX11 OQX, United Kingdom

5. The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom

Funder

ADDoPT

Embedded CSE Programme of ARCHER UK National Supercomputing Service

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5108829

Reference88 articles.

1. Improving Powder Flow Properties of Citric Acid by Crystal Hydration

2. Are the Sublimation Thermodynamics of Organic Molecules Predictable?

3. Low solubility in drug development: de-convoluting the relative importance of solvation and crystal packing

4. A review of methods for the calculation of solution free energies and the modelling of systems in solution

5. The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility

Cited by 12 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. Incorporating pH into DFT-D+U and microflotation recovery studies on heterocyclic collector-pyrite interactions;Separation and Purification Technology;2024-06

2. A DFT-D+U study on comparative adsorption of s-triazine with xanthate and dithiocarbamate collectors on dry and hydrated cooperite (1 0 1) surface;Journal of Molecular Liquids;2023-12

3. Solid Phase and Stability Investigation of a Co-Crystal in the l-Valine/l-Leucine System;Crystals;2023-10-27

4. Interactions of xanthates of increasing chain length with pyrite surfaces: A DFT-D and microcalorimetry study;Applied Surface Science;2023-01

5. Probing Phase Transitions in Organic Crystals Using Atomistic MD Simulations;ACS Physical Chemistry Au;2022-11-18