Cif (crystallographic Information File) - Catalysis

Relevant Publications

A database of high-pressure crystal structures from hydrogen to lanthanum.

Issue Release: 2024

Crystal structure generation with autoregressive large language modeling.

Issue Release: 2024

Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation.

Issue Release: 2023

Deep-Learning-Based End-to-End Predictions of CO Capture in Metal-Organic Frameworks.

Issue Release: 2022

PDBeCIF: an open-source mmCIF/CIF parsing and processing package.

Issue Release: 2021

A Universal Standard Archive File for Adsorption Data.

Issue Release: 2021

Database of open-framework aluminophosphate structures.

Issue Release: 2020

BinaryCIF and CIFTools-Lightweight, efficient and extensible macromolecular data management.

Issue Release: 2020

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX.

Issue Release: 2016

Programmatic conversion of crystal structures into 3D printable files using Jmol.

Issue Release: 2016

Crystal structure refinement with SHELXL.

Issue Release: 2015

Mechanistic insights into hydroacylation with non-chelating aldehydes†Electronic supplementary information (ESI) available: Materials and methods, reaction procedures, characterization data. CCDC 1012849. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02026jClick here for additional data file.

Issue Release: 2014

Orthogonal halogen and hydrogen bonds involving a peptide bond model†Electronic supplementary information (ESI) available: Experimental part, DSC, IR spectroscopic and crystallographic data. CCDC 899779-899785. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4ce01514bClick here for additional data file.Click here for additional data file.

Issue Release: 2014

Flexibility transition and guest-driven reconstruction in a ferroelastic metal-organic framework†Electronic supplementary information (ESI) available: Atomic coordinates and lattice parameter data. CCDC 1016797. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4ce01572jClick here for additional data file.

Issue Release: 2014

Modular chiral gold(i) phosphite complexes†Electronic supplementary information (ESI) available: Experimental results and NMR data. CCDC 933751 (), 933752 (), 933753 (), 933754 (), 933756 (), 933757 (). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3cy00250kClick here for additional data file.Click here for additional data file.

Issue Release: 2013

CIF: the computer language of crystallography.

Issue Release: 2002

CIF (Crystallographic Information File): A Standard for Crystallographic Data Interchange.

Issue Release: 0000

Why is Subjectivity Important in Catalysis?

Why is Liquid Phase Catalysis Important?

Why are Transition Metals Commonly Used in Catalysis?

What is RCRA?

How Do Machine Learning and AI Contribute?

What is Process Simulation in Catalysis?

How Do Vibrational Modes Affect Catalytic Activity?

What Are Paddles in Catalysis?

What are the Advantages of Palladium-Catalyzed Cross Coupling?

What is Decarbonization?

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