Journal ArticleDOI
Crystal Structure and Prediction
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This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule.Abstract:
The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.read more
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Journal ArticleDOI
Machine-learning-assisted materials discovery using failed experiments
Paul Raccuglia,Katherine C. Elbert,Philip Adler,Casey Falk,Malia B. Wenny,Aurelio Mollo,Matthias Zeller,Sorelle A. Friedler,Joshua Schrier,Alexander J. Norquist +9 more
TL;DR: This work demonstrates an alternative approach that uses machine-learning algorithms trained on reaction data to predict reaction outcomes for the crystallization of templated vanadium selenites, and successfully predicted conditions for new organically Templated inorganic product formation.
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Supramolecular Photochemistry as a Potential Synthetic Tool: Photocycloaddition.
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Hydrogen-Bonded Organic Frameworks: A Rising Class of Porous Molecular Materials
TL;DR: In this paper, a class of porous molecular materials that rely on the assembly of organic building blocks by means of hydrogen-bonding interactions to form a hydrogen-branched organic framework is defined.
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Can computed crystal energy landscapes help understand pharmaceutical solids
TL;DR: A review of the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening.
Journal ArticleDOI
Building upon Supramolecular Synthons: Some Aspects of Crystal Engineering
TL;DR: A review of the evolution of supramolecular synthons from being a synthetic subunit to a basic unit for understanding the dynamics of crystallization can be found in this article.
References
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Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Escaping free-energy minima
TL;DR: A powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates is introduced.
Journal ArticleDOI
Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis
TL;DR: In this article, the authors show that crystal engineering is a new organic synthesis, and that rather than being only nominally relevant to organic chemistry, this subject is well within the mainstream, being surprisingly similar to traditional organic synthesis in concept.
MonographDOI
The weak hydrogen bond : in structural chemistry and biology
TL;DR: In this paper, the weak hydrogen bond in supramolecular chemistry and biological structures is discussed. But weak and non-conventional hydrogen bonds are not considered in this paper.