A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Supramolecular Recognition in Crystalline Nanocavities through Monte Carlo and Voronoi Network Algorithms

(2021) Daniel Schwalbe-Koda et al.   Journal of Physical Chemistry C

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

(2021) Daniel Schwalbe-Koda et al.   JOURNAL OF CHEMICAL PHYSICS

Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

(2021) Zach Jensen et al.   ACS Central Science

Thermodynamics Perspective on the Stepwise Conversion of Methane to Methanol over Cu-Exchanged SSZ-13

(2021) Florian Göltl et al.   ACS Catalysis

Cooperative and Competitive Occlusion of Organic and Inorganic Structure-Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement

(2020) John R. Di Iorio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of zeolite framework composition and flexibility on MTO selectivity: confinement or diffusion?

(2020) Avelino Corma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents

(2020) Claire T. Nimlos et al.   CHEMISTRY OF MATERIALS

Machine-learning approach to the design of OSDAs for zeolite beta

(2019) Frits Daeyaert et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Distinct Catalytic Reactivity of Sn Substituted in Framework Locations and at Defect Grain Boundaries in Sn-Zeolites

(2019) Jason S. Bates et al.   ACS Catalysis

A Machine Learning Approach to Zeolite Synthesis Enabled by Automatic Literature Data Extraction

(2019) Zach Jensen et al.   ACS Central Science

Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery

(2019) Manuel Moliner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Graph similarity drives zeolite diffusionless transformations and intergrowth

(2019) Daniel Schwalbe-Koda et al.   NATURE MATERIALS

Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials

(2019) Koki Muraoka et al.   Nature Communications

Chemical and Structural Parameter Connecting Cavity Architecture, Confined Hydrocarbon Pool Species, and MTO Product Selectivity in Small-Pore Cage-Based Zeolites

(2019) Pau Ferri et al.   ACS Catalysis

A data ecosystem to support machine learning in materials science

(2019) Ben Blaiszik et al.   MRS Communications

Intergrowth Silicoaluminophosphate Molecular Sieves Synthesized and Their Catalytic Performances for Methanol to Olefins Reaction

(2018) Lei Guo et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

SCScore: Synthetic Complexity Learned from a Reaction Corpus

(2018) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Making Nanosized CHA Zeolites with Controlled Al Distribution for Optimizing Methanol-to-Olefin Performance

(2018) Eva M. Gallego et al.   CHEMISTRY-A EUROPEAN JOURNAL

ZTS-1 and ZTS-2: Novel intergrowth zeolites with AFX/CHA structure

(2017) Yusuke Naraki et al.   MICROPOROUS AND MESOPOROUS MATERIALS

“Ab initio” synthesis of zeolites for preestablished catalytic reactions

(2017) Eva María Gallego et al.   SCIENCE

Introducing Catalytic Diversity into Single-Site Chabazite Zeolites of Fixed Composition via Synthetic Control of Active Site Proximity

(2017) John R. Di Iorio et al.   ACS Catalysis

Applications of Zeolites in Sustainable Chemistry

(2017) Yi Li et al.   Chem

Controlling the Isolation and Pairing of Aluminum in Chabazite Zeolites Using Mixtures of Organic and Inorganic Structure-Directing Agents

(2016) John R. Di Iorio et al.   CHEMISTRY OF MATERIALS

The Materials Data Facility: Data Services to Advance Materials Science Research

(2016) B. Blaiszik et al.   JOM

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

CHA/AEI intergrowth materials as catalysts for the Methanol-to-Olefins process

(2015) Rachel L. Smith et al.   APPLIED CATALYSIS A-GENERAL

Atom-economical synthesis of a high silica CHA zeolite using a solvent-free route

(2015) Xiong Wang et al.   CHEMICAL COMMUNICATIONS

The ADOR mechanism for the synthesis of new zeolites

(2015) Pavla Eliášová et al.   CHEMICAL SOCIETY REVIEWS

Influence of Organic Structure Directing Agent Isomer Distribution on the Synthesis of SSZ-39

(2015) Michiel Dusselier et al.   CHEMISTRY OF MATERIALS

Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)

(2015) Matthias Thommes et al.   PURE AND APPLIED CHEMISTRY

Computationally-Guided Synthesis of the 8-Ring Zeolite AEI

(2015) Joel E. Schmidt et al.   TOPICS IN CATALYSIS

Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents

(2014) Joel E. Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Bringing the MMFF force field to the RDKit: implementation and validation

(2014) Paolo Tosco et al.   Journal of Cheminformatics

Towards the Rational Design of Efficient Organic Structure-Directing Agents for Zeolite Synthesis

(2013) Manuel Moliner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational prediction of chemically synthesizable organic structure directing agents for zeolites

(2013) Ramdas Pophale et al.   Journal of Materials Chemistry A

Structure and catalytic properties of the most complex intergrown zeolite ITQ-39 determined by electron crystallography

(2012) Tom Willhammar et al.   Nature Chemistry

Computational Discovery of New Zeolite-Like Materials

(2009) Michael W. Deem et al.   Journal of Physical Chemistry C

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren et al.   TOPICS IN CATALYSIS

A case study of divergent structure directing effects of geometric isomers: The discovery of a new structure directing agent for an all-silica RTH zeolite prepared in fluoride media

(2008) Chul Kim et al.   MICROPOROUS AND MESOPOROUS MATERIALS