A graph theoretic representation and analysis of zeolite frameworks

[1]  Michael O'Keeffe,et al.  Vertex-, face-, point-, Schläfli-, and Delaney-symbols in nets, polyhedra and tilings: recommended terminology , 2010 .

[2]  Ronald J. Gould,et al.  Advances on the Hamiltonian Problem – A Survey , 2003, Graphs Comb..

[3]  Chongli Zhong,et al.  Development of computational methodologies for metal-organic frameworks and their application in gas separations. , 2013, Chemical reviews.

[4]  Peter G. Boyd,et al.  Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites , 2018, ACS central science.

[5]  W. Schneider,et al.  Cooperative and Competitive Occlusion of Organic and Inorganic Structure Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement. , 2020, Journal of the American Chemical Society.

[6]  V. Blatov,et al.  The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles , 2013 .

[7]  Jeffrey C Grossman,et al.  Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties. , 2017, Physical review letters.

[8]  Sanliang Ling,et al.  Violations of Löwenstein's rule in zeolites , 2016, Chemical science.

[9]  V. Blatov.  Nanocluster analysis of intermetallic structures with the program package TOPOS , 2012, Structural Chemistry.

[10]  Avelino Corma,et al.  Synthesis of new zeolite structures. , 2015, Chemical Society reviews.

[11]  M. O'keeffe,et al.  Crystal structures as periodic graphs: the topological genome and graph databases , 2017, Structural Chemistry.

[12]  Frank Rubin,et al.  A Search Procedure for Hamilton Paths and Circuits , 1974, JACM.

[13]  Alán Aspuru-Guzik,et al.  Inverse design of nanoporous crystalline reticular materials with deep generative models , 2021, Nat. Mach. Intell..

[14]  Sankar Nair,et al.  Pore size analysis of >250,000 hypothetical zeolites. , 2011, Physical chemistry chemical physics : PCCP.

[15]  P. A. Cheeseman,et al.  Computational Discovery of New Zeolite-Like Materials , 2009 .

[16]  M. Sato.  Hamiltonian graph representation of zeolite frameworks and Si, Al ordering in the framework , 1991 .

[17]  Silvano Martello,et al.  Algorithm 595: An Enumerative Algorithm for Finding Hamiltonian Circuits in a Directed Graph , 1983, TOMS.

[18]  Maciej Haranczyk,et al.  Topological Descriptors Help Predict Guest Adsorption in Nanoporous Materials , 2020 .

[19]  Mark E. Davis.  Ordered porous materials for emerging applications , 2002, Nature.

[20]  Maciej Haranczyk,et al.  Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials , 2012, J. Chem. Inf. Model..

[21]  B. Weckhuysen,et al.  Recent advances in zeolite chemistry and catalysis. , 2015, Chemical Society reviews.

[22]  Gerhard J. Woeginger,et al.  Exact algorithms for the Hamiltonian cycle problem in planar graphs , 2006, Oper. Res. Lett..

[23]  George Steiner,et al.  Polynomial Algorithms for Hamiltonian Cycle in Cocomparability Graphs , 1994, SIAM J. Comput..

[24]  C. Christensen,et al.  Hierarchical zeolites: enhanced utilisation of microporous crystals in catalysis by advances in materials design. , 2008, Chemical Society reviews.

[25]  Michael O'Keeffe,et al.  Three-periodic nets and tilings: natural tilings for nets. , 2007, Acta crystallographica. Section A, Foundations of crystallography.

[26]  Peter G. Boyd,et al.  A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory , 2016 .

[27]  Claire S. Adjiman,et al.  Process Systems Engineering Perspective on the Design of Materials and Molecules , 2021, Industrial & Engineering Chemistry Research.

[28]  C. Wilmer,et al.  Large-scale screening of hypothetical metal-organic frameworks. , 2012, Nature chemistry.

[29]  Moustapha Diaby,et al.  The traveling salesman problem: A Linear programming formulation of , 2006, ArXiv.

[30]  Michael W Deem,et al.  A database of new zeolite-like materials. , 2011, Physical chemistry chemical physics : PCCP.

[31]  Berend Smit,et al.  Big-Data Science in Porous Materials: Materials Genomics and Machine Learning , 2020, Chemical reviews.

[32]  A. Corma,et al.  Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery. , 2019, Accounts of chemical research.

[33]  Michael W. Deem,et al.  Toward a Database of Hypothetical Zeolite Structures , 2006 .

[34]  Yi Li,et al.  New stories of zeolite structures: their descriptions, determinations, predictions, and evaluations. , 2014, Chemical reviews.

[35]  R. Kondor,et al.  On representing chemical environments , 2012, 1209.3140.

[36]  Maciej Haranczyk,et al.  Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials , 2012 .

[37]  Kevin M. Ryan,et al.  Crystal Structure Prediction via Deep Learning. , 2018, Journal of the American Chemical Society.

[38]  WerrBn LonwnNsrBrN,et al.  THE DISTRIBUTION OF ALUMINUM IN THE TETRAHEDRA OF SILICATES AND ALUMINATES , 2007 .

[39]  K. R. Seeja.  HybridHAM: A Novel Hybrid Heuristic for Finding Hamiltonian Cycle , 2018, Journal of Optimization.

[40]  Michele Ceriotti,et al.  A new kind of atlas of zeolite building blocks. , 2019, The Journal of chemical physics.

[41]  H. P. Williams,et al.  A Survey of Different Integer Programming Formulations of the Travelling Salesman Problem , 2007 .

[42]  Tom K Woo,et al.  Materials design by evolutionary optimization of functional groups in metal-organic frameworks , 2016, Science Advances.

[43]  Christodoulos A Floudas,et al.  Computational characterization of zeolite porous networks: an automated approach. , 2011, Physical chemistry chemical physics : PCCP.

[44]  Igor Rivin,et al.  A geometric solution to the largest-free-sphere problem in zeolite frameworks , 2006 .

[45]  Chris Wolverton,et al.  Developing an improved crystal graph convolutional neural network framework for accelerated materials discovery , 2019, 1906.05267.

[46]  Eric R. Homer,et al.  Discovering the building blocks of atomic systems using machine learning: application to grain boundaries , 2017, npj Computational Materials.

[47]  M. Lach‐hab,et al.  Novel Approach for Clustering Zeolite Crystal Structures , 2010, Molecular informatics.