The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction-Reference-Cited by-同舟云学术

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction

Published:2008-03-15 Issue:14 Volume:112 Page:4298-4308
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Karamertzanis Panagiotis G.¹,Raiteri Paolo¹,Parrinello Michele¹,Leslie Maurice¹,Price Sarah L.¹

Affiliation:

1. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K., Computational Science, Department of Chemistry and Applied Biosciences, ETH, Zurich, USI Campus, Via Buffi 13, CH-6900 Lugano, Switzerland, and STFC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, U.K.

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp709764e

Reference45 articles.

1. A third blind test of crystal structure prediction

2. The computational prediction of pharmaceutical crystal structures and polymorphism

3. Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations

4. Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules

5. Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural Implications

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