Quantum-Chemical Study of the FeNCN Conversion-Reaction Mechanism in Lithium- and Sodium-Ion Batteries

Photovoltaic solar cell technologies: analysing the state of the art

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First-Principles Study of Divalent 3d Transition-Metal Carbodiimides

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Cobalt Carbodiimide as Negative Electrode for Li‐Ion Batteries: Electrochemical Mechanism and Performance

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Carbodiimides as energy materials: which directions for a reasonable future?

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Elucidating the origin of superior electrochemical cycling performance: new insights on sodiation–desodiation mechanism of SnSb from operando spectroscopy

(2018) Marcus Fehse et al.   Journal of Materials Chemistry A

Nanostructural thermoelectric materials and their performance

(2018) Kai-Xuan Chen et al.   Frontiers in Energy

Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes

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Excellent Thermoelectric Performance Predicted in Two-Dimensional Buckled Antimonene: A First-Principles Study

(2017) Kai-Xuan Chen et al.   Journal of Physical Chemistry C

Reviving the lithium metal anode for high-energy batteries

(2017) Dingchang Lin et al.   Nature Nanotechnology

Transition-Metal Carbodiimides as Molecular Negative Electrode Materials for Lithium- and Sodium-Ion Batteries with Excellent Cycling Properties

(2016) Moulay T. Sougrati et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Supercapacitor and supercapattery as emerging electrochemical energy stores

(2016) George Z. Chen   INTERNATIONAL MATERIALS REVIEWS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploiting High-Performance Anode through Tuning the Character of Chemical Bonds for Li-Ion Batteries and Capacitors

(2016) Chaofeng Liu et al.   Advanced Energy Materials

A Review on Design Strategies for Carbon Based Metal Oxides and Sulfides Nanocomposites for High Performance Li and Na Ion Battery Anodes

(2016) Yi Zhao et al.   Advanced Energy Materials

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

(2016) Bharat Medasani et al.   npj Computational Materials

MCR-ALS GUI 2.0: New features and applications

(2015) Joaquim Jaumot et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Thermoelectric Properties of Transition Metal Dichalcogenides: From Monolayers to Nanotubes

(2015) Kai-Xuan Chen et al.   Journal of Physical Chemistry C

Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries

(2013) M. V. Reddy et al.   CHEMICAL REVIEWS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic Band Gap Reduction in Manganese Carbodiimide: MnNCN

(2013) Teak D. Boyko et al.   Journal of Physical Chemistry C

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery

(2012) Heejin Kim et al.   CHEMISTRY OF MATERIALS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

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A Ferromagnetic Carbodiimide: Cr2(NCN)3

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An Electrochemical Cell for Operando Study of Lithium Batteries Using Synchrotron Radiation

(2010) J. B. Leriche et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

FeNCN and Fe(NCNH)2: Synthesis, Structure, and Magnetic Properties of a Nitrogen-Based Pseudo-oxide and -hydroxide of Divalent Iron

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First principles computational materials design for energy storage materials in lithium ion batteries

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