Anisotropic Lattice Strain and Mechanical Degradation of High- and Low-Nickel NCM Cathode Materials for Li-Ion Batteries
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February 2017 |
Electrolyte Oxidation Pathways in Lithium-Ion Batteries
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July 2020 |
Structural characterisation of the highly deintercalated LixNi1.02O2 phases (with x ≤ 0.30)
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January 2001 |
Proton transfer and the mobilities of the H + and OH − ions from studies of a dissociating model for water
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September 2011 |
Thermal stability of LixCoO2, LixNiO2 and λ-MnO2 and consequences for the safety of Li-ion cells
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August 1994 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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December 2006 |
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation
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September 2020 |
Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides
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September 2015 |
DFT + U calculations of the ground state and metastable states of uranium dioxide
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June 2009 |
Prospect and Reality of Ni-Rich Cathode for Commercialization
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November 2017 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
van der Waals Interactions in Layered Lithium Cobalt Oxides
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August 2015 |
Tuning Oxygen Redox Reaction through the Inductive Effect with Proton Insertion in Li-Rich Oxides
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January 2020 |
Chemical accuracy for the van der Waals density functional
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December 2009 |
Insights from Computational Studies on the Anisotropic Volume Change of LixNiO2 at High States of Charge (x < 0.25)
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December 2021 |
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
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October 2011 |
A generally applicable atomic-charge dependent London dispersion correction
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April 2019 |
Comparison study of exchange-correlation functionals on prediction of ground states and structural properties
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February 2021 |
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
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December 2009 |
Elucidating and Mitigating High‐Voltage Degradation Cascades in Cobalt‐Free LiNiO 2 Lithium‐Ion Battery Cathodes
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November 2021 |
Phase Behavior during Electrochemical Cycling of Ni‐Rich Cathode Materials for Li‐Ion Batteries
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December 2020 |
Performance comparison of r 2 SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
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January 2022 |
r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
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February 2021 |
Extension of the D3 dispersion coefficient model
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July 2017 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Electrochemistry and Structural Chemistry of LiNiO[sub 2] (R3m) for 4 Volt Secondary Lithium Cells
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January 1993 |
Role of Crystal Symmetry in the Reversibility of Stacking-Sequence Changes in Layered Intercalation Electrodes
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November 2017 |
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U
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July 2020 |
Stretching Frequencies as a Function of Distances in Hydrogen Bonds
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December 1955 |
Method for locating low-energy solutions within DFT + U
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November 2010 |
Chasing protons in lithium-ion batteries
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January 2022 |
What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions
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May 2012 |
Anisotropy and magnetism in the LSDA + U method
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January 2009 |
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
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June 2018 |