Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. Yang, J., Hu, W., Usvyat, D., Matthews, D., Schütz, M., Chan, & Kin-Lic, G. Science, 345(6197):640--643, August, 2014. 00004![Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction. Working out how to pack benzene in silico Many organic compounds crystallize in several different energetically similar packing arrangements, or polymorphs. This complicates processes such as drug formulation that rely on reproducible crystallization. Yang et al. have now achieved the long-standing goal of calculating a crystal packing arrangement from first principles to an accuracy that can distinguish polymorphs (see the Perspective by Price). They used benzene as a prototypical test case and applied quantum chemical methods that improve estimates of multibody interactions. The results bode well for future applications of theory to optimization of crystallization protocols. Science, this issue p. 640; see also p. 619
@article{ yang_ab_2014,
title = {Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy},
volume = {345},
issn = {0036-8075, 1095-9203},
url = {http://www.sciencemag.org/content/345/6197/640},
doi = {10.1126/science.1254419},
abstract = {Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.
Working out how to pack benzene in silico
Many organic compounds crystallize in several different energetically similar packing arrangements, or polymorphs. This complicates processes such as drug formulation that rely on reproducible crystallization. Yang et al. have now achieved the long-standing goal of calculating a crystal packing arrangement from first principles to an accuracy that can distinguish polymorphs (see the Perspective by Price). They used benzene as a prototypical test case and applied quantum chemical methods that improve estimates of multibody interactions. The results bode well for future applications of theory to optimization of crystallization protocols.
Science, this issue p. 640; see also p. 619},
language = {en},
number = {6197},
urldate = {2014-12-09TZ},
journal = {Science},
author = {Yang, Jun and Hu, Weifeng and Usvyat, Denis and Matthews, Devin and Schütz, Martin and Chan, Garnet Kin-Lic},
month = {August},
year = {2014},
pmid = {25104379},
note = {00004 },
keywords = {reading},
pages = {640--643}
}
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Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction. Working out how to pack benzene in silico Many organic compounds crystallize in several different energetically similar packing arrangements, or polymorphs. This complicates processes such as drug formulation that rely on reproducible crystallization. Yang et al. have now achieved the long-standing goal of calculating a crystal packing arrangement from first principles to an accuracy that can distinguish polymorphs (see the Perspective by Price). They used benzene as a prototypical test case and applied quantum chemical methods that improve estimates of multibody interactions. 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