Search · four archives
Search · four archives
23 papers · ranked by Valyu relevance
Clemens Kaußler, Gregor Kieslich
Information theory provides an intriguing framework for evaluating the complexity of a crystal structure. This article provides an improvement to the current theory and describes the integration of the updated formulas into an open-source Python-based program called crystIT.
Oliver Tschauner, Marko Bermanec, Arturas Zalga
Rules that control the arrangement of chemical species within crystalline arrays of different symmetry and structural complexity are of fundamental importance in geoscience, material science, physics, and chemistry. Here, the volume of crystal phases is normalized by their ionic volume and an algebraic index that is…
Julia Dshemuchadse
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey the structural breadth of mesoscopic crystals—formed by micellar systems…
Wolfgang Hornfeck, Kamil Červený, M. I. Aroyo
The number of Wyckoff sequences of a given subdivision complexity is calculated by means of a generating polynomial approach and a dynamic programming approach. The result depends on the choice of space-group symmetry (which is obligatory) and Wyckoff sequence length (which is optional). It also takes into account…
Walter Steurer
The state of the art of quasicrystal research is critically reviewed. Fundamental questions that are still unanswered are discussed and experimental limitations are considered.
Robert M. Hazen, Peter C. Burns, H. James Cleaves II, Robert T. Downs + 2 more
'Robert T. Downs' 'Sergey V. Krivovichev' 'Michael L. Wong'] Molecular assembly indices, which measure the number of unique sequential steps theoretically required to construct a three-dimensional molecule from its constituent atomic bonds, have been proposed as potential biosignatures. A central hypothesis of assembly…
Elizaveta V. Durova, Ivan V. Kuporev, Vladislav V. Gurzhiy, Oleg Siidra
'Oleg Siidra'] This paper reviews the state of the art in the structural chemistry of organically templated uranyl sulfates and selenates, which are considered as the most representative groups of U-bearing synthetic compounds. In total, there are 194 compounds known for both groups, the crystal structures of which…
Authors not listed
Effective crystal structure prediction (CSP) relies on thorough exploration of potential energy surfaces (PES). For this reason, molecular CSP has historically focussed on simple crystals with a single molecule in the asymmetric unit. Increasing the number of molecules in the asymmetric unit increases the degrees of…
Maria Chiara di Gregorio, Vivek Singh, Linda J. W. Shimon, Michal Lahav + 1 more
The symmetry of a crystal’s morphology usually reflects the symmetry of the crystallographic packing. For single-crystals, the space and point groups allow only a limited number of mathematical descriptions of the morphology (forms), all of which are convex polyhedrons. In contrast, concave polyhedrons are a hallmark…
Julyan H. E. Cartwright, Alan L. Mackay
We argue for a convergence of crystallography, materials science, and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The complex structures now being studied in biology and produced in nanotechnology…
Nathan S. Babcock, Daniel A. Keedy, James S. Fraser, David A. Sivak
Structural biologists have fit increasingly complex model types to protein X-ray crystallographic data, motivated by higher-resolving crystals, greater computational power, and a growing appreciation for protein dynamics. Once fit, a more complex model will generally fit the experimental data better, but it also…
Authors not listed
Crystal polymorphism is an important and fascinating aspect of solid state chemistry with far reaching implications in the pharmaceuticals, agrisciences, nutraceuticals, battery and aviation industries. Late appearing more stable polymorphs have caused numerous issues in the pharmaceutical industry. Experimental…
Authors not listed
Polymorphism in molecular crystals influences their properties and performance. Crystal structure prediction (CSP) can help explore the crystal structure landscape and discover potentially stable polymorphs computationally. We present a new version of the Genarris open-source code, which generates random molecular…
Keith Y. Patarroyo, Abhishek Sharma, Ian Seet, Ignas Packmore + 2 more
'Sara Imari Walker' 'Leroy Cronin'] Keith Y Patarroyo1† , Abhishek Sharma1† , Ian Seet1 , Ignas Pakamorė, Sara I. Walker2,3 and Leroy Cronin1,3* 1School of Chemistry, The University of Glasgow, University Avenue, Glasgow G12 8QQ, UK 2Beyond Center for Fundamental Concepts in Science, Arizona State University, Tempe AZ…
Zhe Li, Shunzhi Wang, Una Nattermann, Asim K. Bera + 22 more
Protein crystallization plays a central role in structural biology^1^, with broad impact^2^ in pharmaceutical formulation^3^, drug delivery^4^, biosensing^5^, and biocatalysis^6,7^. Despite this importance, the process of protein crystallization remains poorly understood and highly empirical^8–10^, with largely…
Zhe Li, Shunzhi Wang, Will Sheffler, Yang Hsia + 22 more
Three-dimensional protein crystals are ordered, porous macroscopic materials with potential applications in catalysis, biosensing, and biomedicine. However, most protein crystals are obtained by empirical screening, providing limited control over the lattice architecture, pore geometry or component composition that…
Authors not listed
Layered crystal structures are commonly found across organic and inorganic material systems. When in-plane atomic arrangement remains (nearly) identical, a stacking variation of these layers may result in twinning, planar disorder, or polytypes, a form of polymorphism derived from altering stacking sequences. In this…
Xiaoming Mao, Nicholas A. Kotov
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such materials through nanoparticle assembly represents a burgeoning field, poised…
Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston + 3 more
Organic molecules tend to close pack to form dense structures when they are crystallized from organic solvents. Porous molecular crystals defy this rule: they typically crystallize with lattice solvent in the interconnected pores. However, the design and discovery of such structures is often challenging and time…
Vincenzo Caroprese, Cem Tekin, Veronika Cencen, Majid Mosayebi + 4 more
Supramolecular crystallinity is abundantly present in nature and results from directional, weak non-covalent interactions between components. Bottom-up nanotechnology aims to exploit such phenomena to control the self-assembly of ordered networks and complex objects from rationally designed monomers. Like all…
Jeliazko R. Jeliazkov, Aaron C. Robinson, Bertrand García-Moreno E., James M. Berger + 1 more
Substantial advances have been made in the computational design of protein interfaces over the last 20 years. However, the interfaces targeted by design have typically been stable and high affinity. Here, we report the development of a generic computational design method to stabilize the weak interactions at…
Authors not listed
Polar organic cocrystals hold great promise for various advanced technological applications. However, their relatively low prevalence highlights the challenges of achieving the desired polar packing arrangements, making their discovery complex and demanding. Here, we present a data-driven approach that integrates…
Florian M. Gartner, Isabella R. Graf, Erwin Frey
Time efficiency of self-assembly is crucial for many biological processes. Moreover, with the advances of nanotechnology, time efficiency in artificial self-assembly becomes ever more important. While structural determinants and the final assembly yield are increasingly well understood, kinetic aspects concerning the…