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List of works by Kristin A. Persson

"Rocking-Chair"-Type Metal Hybrid Supercapacitors.

scientific article published on 24 October 2016

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches.

scientific article published on 12 June 2019

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

scientific article published on 03 October 2016

A high capacity thiospinel cathode for Mg batteries

A high-throughput infrastructure for density functional theory calculations

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

scientific article

Alkyltin clusters: the less symmetric Keggin isomers

scientific article published on 01 July 2018

Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection

scientific article published in Nature Communications

Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery

scientific article published on 09 April 2019

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

scholarly article by Kiran Mathew et al published November 2017 in Computational Materials Science

Barriers to adherence to hypertension guidelines among GPs in southern Sweden: a survey

scientific article

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

scientific article published on 08 January 2021

Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index

scholarly article in Physical Review B, vol. 93 no. 11, March 2016

Butyltin Keggin Ion with a Rare Four-Coordinate Ca Center

scientific article published on 14 February 2020

Charting the complete elastic properties of inorganic crystalline compounds

scientific article

ChemEnv : A Fast and Robust Coordination Environment Identification Tool

ChemEnv: a fast and robust coordination environment identification tool

scientific article published on 21 July 2020

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

article

Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection.

scientific article published on 4 May 2016

Computational Design of Functional Materials

Computational Design of New Magnesium Electrolytes with Improved Properties

scholarly article by Xiaohui Qu et al published 25 July 2017 in Journal of Physical Chemistry C

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

article published in 2015

Computational prediction of new auxetic materials

scientific article published on 22 August 2017

Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium

scientific article published on 21 November 2019

Conformational Entropy as a Means to Control the Behavior of Poly(diketonenamine) Vitrimers In and Out of Equilibrium

Correction to Wide Band Gap Chalcogenide Semiconductors

scientific article published on 03 August 2020

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

scholarly article published in Journal of Materials Chemistry C

Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO3 Polymorphs

scientific article published on 31 August 2020

Density functional theory assessment of the lithiation thermodynamics and phase evolution in si-based amorphous binary alloys

scientific article published in 2022

Diffusional motion of redox centers in carbonate electrolytes

scientific article

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments

Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy

scholarly article by Ruimin Qiao et al published 18 February 2014 in Advanced materials interfaces

Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates

scientific article published on 24 November 2015

Effect of surface microstructure on electrochemical performance of garnet solid electrolytes

scientific article

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries

article

Efficient Pourbaix diagrams of many-element compounds

scientific article published on 08 November 2019

Electrochemical Stability of Metastable Materials

Electrochemical stability of nanometer-scale Pt particles in acidic environments

scientific article published on 01 January 2010

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

scientific article published on 10 January 2018

Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles

Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes-A Review.

scientific article published on 26 April 2018

Energy storage emerging: A perspective from the Joint Center for Energy Storage Research

scientific article published on 08 June 2020

Enhanced Stability of the Carba- closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design

scientific article published in 2018

Enhanced Stability of the Carba-closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design

scientific article published in 2018

Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling

scientific article published in 2022

Erratum: Author Correction: Redox-active conducting polymers modulate biofilm formation by controlling availability of electron acceptors

scholarly article published in NPJ biofilms and microbiomes

Evaluation of Amorphous Oxide Coatings for High-voltage Li-ion Battery Applications using a First-Principles Framework

scientific article published on 12 July 2020

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

scientific article published on 30 June 2017

FireWorks: a dynamic workflow system designed for high-throughput applications

First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5. ⬇️

scientific article published on 30 July 2015

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

scientific article published on 01 February 2015

First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi(0.5)Mn(1.5)O4.

scientific article published on 25 September 2013

Formation enthalpies by mixing GGA and GGA+Ucalculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

scientific article published in March 2017

Garnet Electrolyte Surface Degradation and Recovery

Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments

scientific article

High-throughput computation and evaluation of raman spectra

scientific article published on 26 July 2019

High-throughput computational X-ray absorption spectroscopy

journal article published in 2018

High-throughput density-functional perturbation theory phonons for inorganic materials.

scientific article

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

scientific article

High-throughput search for magnetic and topological order in transition metal oxides

scientific article published on 09 December 2020

Identification of Two Protein-binding and Functional Regions of Curli, a Surface Organelle and Virulence Determinant of Escherichia coli

scientific article published in Journal of Biological Chemistry

Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy

article

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

scientific article published on 11 January 2022

In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks

scientific article published on 29 April 2020

Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

scientific article published on 05 June 2020

Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries

Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted Li7La3Zr2O12 Solid Electrolytes.

scientific article published on 20 July 2015

Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites

Investigation of Solvent Type and Salt Addition in High Transference Number Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries

article

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

scientific article published on 28 February 2020

Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries

scientific article published on 14 June 2019

Islet function phenotype in gastrin-releasing peptide receptor gene-deficient mice

scientific article published in October 2002

Lack of adherence to hypertension treatment guidelines among GPs in southern Sweden-a case report-based survey

scientific article

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

article by Matthew T. Dunstan et al published 2016 in Energy and Environmental Science

Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles ⬇️

scientific article published on August 28, 2012

Li5VF4(SO4)2: A Prototype High-Voltage Li-Ion Cathode

scientific article published on 13 October 2020

Lithium Diffusion in Graphitic Carbon

Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks

scientific article published in 2023

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

article

Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium-Sulfur Batteries

scientific article

Materials science with large-scale data and informatics: Unlocking new opportunities

scholarly article by Joanne Hill et al published May 2016 in MRS Bulletin

Matminer: An open source toolkit for materials data mining

Mechanical Properties and Chemical Reactivity of Li SiO Thin Films

Mechanical Properties and Chemical Reactivity of LixSiOy Thin Films

Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes

scientific article

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

scientific article published on 19 August 2019

Nanocomposite polymer electrolyte for rechargeable magnesium batteries

scholarly article published March 2015

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

scientific article published on 21 August 2014

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

article by Anubhav Jain et al published April 2016 in Journal of Materials Research

Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth

article

Nucleation of metastable aragonite CaCO3 in seawater

scientific article

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges.

scientific article published on 13 February 2017

Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes.

scientific article

Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum

scientific article published on 3 January 2018

Phosphonium-Based Binary and Ternary Super-Concentrated Liquid Electrolytes for Magnesium Batteries

article published in 2019

Predicting crystal structures with data mining of quantum calculations

scientific article published on 24 September 2003

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

scholarly article by Bharat Medasani et al published December 2016 in npj Computational Materials

Promises and Challenges of Next-Generation "Beyond Li-ion" Batteries for Electric Vehicles and Grid Decarbonization

scientific article published on 24 December 2020

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Robust and synthesizable photocatalysts for CO reduction: a data-driven materials discovery

scientific article published in Nature Communications

Rutile Alloys in the Mn–Sb–O System Stabilize Mn3+ To Enable Oxygen Evolution in Strong Acid

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

scientific article published on 6 March 2017

Solvation structure and energetics of electrolytes for multivalent energy storage

scientific article published in October 2014

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation

scientific article

Strain-Mediated Interfacial Dynamics during Au-PbS Core-Shell Nanostructure Formation

scientific article published on 23 May 2016

Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane

Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration

scientific article

Surface energies of elemental crystals

scientific article published on 13 September 2016

The Electrolyte Genome project: A big data approach in battery materials discovery

article by Xiaohui Qu et al published June 2015 in Computational Materials Science

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

article by Shyue Ping Ong et al published February 2015 in Computational Materials Science

The conversion of fibrinogen to fibrin at the surface of curliated Escherichia coli bacteria leads to the generation of proinflammatory fibrinopeptides

scientific article published on 12 June 2003

The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

scientific article published on 24 February 2015

The existence and impact of persistent ferroelectric domains in MAPbI

scientific article published on 25 January 2019

The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes.

scientific article

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

scientific article published on 17 September 2021

The thermodynamic scale of inorganic crystalline metastability

scientific article

Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph

scientific article published on 10 May 2018

Thermodynamic limit for synthesis of metastable inorganic materials.

scientific article published on 20 April 2018

Three-Dimensional Growth of Li2S in Lithium-Sulfur Batteries Promoted by a Redox Mediator

scientific article published on 21 December 2015

Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.

scientific article

Tuning the Solvation Structure in Aqueous Zinc Batteries to Maximize Zn-Ion Intercalation and Optimize Dendrite-Free Zinc Plating

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Unsupervised word embeddings capture latent knowledge from materials science literature

scientific article published on 03 July 2019

Wide Band Gap Chalcogenide Semiconductors

scientific article published on 06 April 2020

World changing ideas. 10 ways science may jazz up our gadgets, help to solve our most intractable problems and save lives

scientific article published on 01 December 2013

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure

propnet: A Knowledge Graph for Materials Science

scientific article published in 2020

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