Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

(2021) Hillary Pan et al.   INORGANIC CHEMISTRY

The limited predictive power of the Pauling rules

(2020) Janine George et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

(2019) Robin Taylor et al.   CHEMICAL REVIEWS

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

(2019) Daniele Ongari et al.   ACS Central Science

Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

(2019) Matthew G. Reeves et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

Materials discovery by chemical analogy: role of oxidation states in structure prediction

(2018) Daniel W. Davies et al.   FARADAY DISCUSSIONS

iRASPA: GPU-accelerated visualization software for materials scientists

(2018) David Dubbeldam et al.   MOLECULAR SIMULATION

Materials discovery by chemical analogy: role of oxidation states in structure prediction

(2018) Daniel W. Davies et al.   FARADAY DISCUSSIONS

Oxidation states and ionicity

(2018) Aron Walsh et al.   NATURE MATERIALS

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships

(2017) Jon Paul Janet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

(2017) Aron Walsh et al.   Journal of Physical Chemistry Letters

Predicting electronic structure properties of transition metal complexes with neural networks

(2017) Jon Paul Janet et al.   Chemical Science

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

(2017) Nils E. R. Zimmermann et al.   Frontiers in Materials

Comprehensive definition of oxidation state (IUPAC Recommendations 2016)

(2016) Pavel Karen et al.   PURE AND APPLIED CHEMISTRY

Cu(i)Cu(ii)BTC, a microporous mixed-valence MOF via reduction of HKUST-1

(2016) Adham Ahmed et al.   RSC Advances

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Switching on elusive organometallic mechanisms with photoredox catalysis

(2015) Jack A. Terrett et al.   NATURE

A Solid-Solution Approach to Mixed-Metal Metal-Organic Frameworks - Detailed Characterization of Local Structures, Defects and Breathing Behaviour of Al/V Frameworks

(2013) Olesia Kozachuk et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3

(2013) Shi Liu et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

A Coordination Chemistry Study of Hydrated and Solvated Cationic Vanadium Ions in Oxidation States +III, +IV, and +V in Solution and Solid State

(2012) Joanna Krakowiak et al.   INORGANIC CHEMISTRY

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Rigorous Definition of Oxidation States of Ions in Solids

(2012) Lai Jiang et al.   PHYSICAL REVIEW LETTERS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

View of Lone Electron Pairs and Their Role in Structural Chemistry

(2011) I. David Brown   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of the Oxidation State of the Metal Center on the Flexibility and Adsorption Properties of a Porous Metal Organic Framework: MIL-47(V)

(2011) Hervé Leclerc et al.   Journal of Physical Chemistry C

Selective Binding of O2over N2in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites

(2011) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon oxidation state as a metric for describing the chemistry of atmospheric organic aerosol

(2011) Jesse H. Kroll et al.   Nature Chemistry

Beyond the bond

(2010) Philip Ball   NATURE

Facile Synthesis of Vanadium Metal-Organic Frameworks and their Magnetic Properties

(2010) Andrea Centrone et al.   Small

Ensemble-based classifiers

(2009) Lior Rokach   ARTIFICIAL INTELLIGENCE REVIEW

Recent Developments in the Methods and Applications of the Bond Valence Model

(2009) Ian David Brown   CHEMICAL REVIEWS

A Piece of the Picture-Misunderstanding of Chemical Concepts

(2008) Martin Jansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge self-regulation upon changing the oxidation state of transition metals in insulators

(2008) Hannes Raebiger et al.   NATURE