K. Persson

发表

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

Kristin A. Persson, Wei Chen, S. Ong, 2013 .

How to analyse a density of states

Jason M. Munro, G. J. Snyder, Kristin A. Persson, 2022, Materials Today Electronics.

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

Anubhav Jain, Gerbrand Ceder, Geoffroy Hautier, 2017, npj Computational Materials.

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

Kristin A. Persson, S. Dwaraknath, M. McDermott, 2020, Nature Communications.

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

Kristin A. Persson, Yu Han, Miao Liu, 2016, ACS nano.

Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines.

B. Helms, Jérémy Demarteau, A. R. Epstein, 2023, Journal of the American Chemical Society.

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

Matthew Horton, Zi-Kui Liu, Anubhav Jain, 2017 .

Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science

Kristin A. Persson, Anubhav Jain, G. Ceder, 2022, Patterns.

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain, Tim Mueller, Shyue Ping Ong, 2011 .

Expanding the Material Search Space for Multivalent Cathodes

Kristin A. Persson, A. Rutt, M. Horton, 2022, ACS applied materials & interfaces.

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

Gerbrand Ceder, William Scullin, Penghao Xiao, 2017, Chemical Communications.

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

Kristin A. Persson, G. Ceder, G. Gautam, 2015, Chemical communications.

Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations

Kristin A. Persson, A. Karim, S. Fossé, 2013 .

Shape‐Controlled NaTaO3 by Flux‐Mediated Synthesis

Kristin A. Persson, F. Toma, Kootak Hong, 2022, Advanced Functional Materials.

High-throughput optical absorption spectra for inorganic semiconductors

Jason M. Munro, Kristin A. Persson, M. Horton, 2022, 2209.02918.

Reductive Decomposition Kinetics and Thermodynamics That Govern the Design of Fluorinated Alkoxyaluminate/Borate Salts for Mg-Ion and Ca-Ion Batteries

Kristin A. Persson, David W. Small, Chen Liao, 2022, The Journal of Physical Chemistry C.

Quantifying Species Populations in Multivalent Borohydride Electrolytes.

Nathan T. Hahn, Kristin A. Persson, K. Han, 2021, The journal of physical chemistry. B.

Lattice instabilities in metallic elements

Kristin A. Persson, V. Ozoliņš, G. Grimvall, 2012 .

Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes

Kristin A. Persson, Tingzheng Hou, O. Yaghi, 2022, Journal of the American Chemical Society.

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network.

Samuel M. Blau, Mingjian Wen, Hetal D Patel, 2021, Journal of the American Chemical Society.

A framework for quantifying uncertainty in DFT energy corrections

Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, 2021, Scientific Reports.

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

Mingjian Wen, Maxwell C. Venetos, K. Persson, 2023, The journal of physical chemistry. A.

Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotropy

S. Dwaraknath, Maxwell C. Venetos, K. Persson, 2021, The Journal of Physical Chemistry C.

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

Kristin A. Persson, Tingzheng Hou, K. Fong, 2021, Chemical science.

Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates

Kristin A. Persson, Lan Zhou, J. Gregoire, 2021, Chemistry of Materials.

NGenE 2021: Electrochemistry Is Everywhere

Donald J. Siegel, Kristin A. Persson, J. Cabana, 2021, ACS Energy Letters.

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

Samuel M. Blau, Brandon M. Wood, E. Spotte-Smith, 2021, Scientific Data.

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel M. Blau, Kristin A. Persson, Brandon C. Wood, 2020 .

Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1 − x,Fex)SiO3

Kristin A. Persson, D. Morgan, A. Bengtson, 2008 .

Enabling automated high-throughput Density Functional Theory studies of amorphous material surface reactions

N. Chandrasekhar, Martin Siron, K. Persson, 2023, Computational Materials Science.

Ab initio study of the composition dependence of the pressure‐induced spin transition in the (Mg1−x,Fex)O system

Kristin A. Persson, G. Ceder, D. Morgan, 2006 .

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

Kristin A. Persson, K. Han, K. Mueller, 2019 .

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

Kristin A. Persson, Hanmei Tang, S. Ong, 2019, Scientific Data.

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

Kristin A. Persson, Yunhao Lu, Jun, 2019 .

Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr6O4(OH)4(H2O)24]12+, from Density Functional Theory.

Kristin A. Persson, R. Kingsbury, R. Stern, 2021, Inorganic Chemistry.

Lithium Diffusion in Graphitic Carbon

Anton Van der Ven, Kristin A. Persson, Y. Meng, 2010, 1108.0576.

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.

E. Spotte-Smith, Maxwell C. Venetos, Oxana Andriuc, 2023, Journal of chemical theory and computation.

Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations

Kristin A. Persson, Martin Siron, Oxana Andriuc, 2022, The journal of physical chemistry. C, Nanomaterials and interfaces.

Diffusional motion of redox centers in carbonate electrolytes.

Kristin A. Persson, K. Han, K. Mueller, 2014, The Journal of chemical physics.

New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, 2015 .

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties

Nathan T. Hahn, Kristin A. Persson, O. Borodin, 2021, ACS Energy Letters.

Chemical reaction networks and opportunities for machine learning

Samuel M. Blau, Kristin A. Persson, Mingjian Wen, 2023, Nature Computational Science.

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Matthew K. Horton, Kristin A. Persson, Andrew S. Rosen, 2021, npj Computational Materials.

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

Kevin R. Zavadil, Nathan T. Hahn, Kristin A. Persson, 2019, Front. Chem..

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation†

Samuel M. Blau, Kristin A. Persson, E. Spotte-Smith, 2020, Chemical science.

Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes

Kristin A. Persson, B. McCloskey, K. Fong, 2021 .

Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride

Matthew K. Horton, Joseph H. Montoya, Oxana Andriuc, 2021, J. Chem. Inf. Model..

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

Nathan T. Hahn, Scott A. McClary, Kristin A. Persson, 2020, Journal of Physical Chemistry Letters.

Rational Design of Fluorinated Electrolytes for Low Temperature Lithium‐Ion Batteries

Zhengcheng Zhang, Dong-Joo Yoo, Minkyu Kim, 2023, Advanced Energy Materials.

Metastable Ta2N3 with highly tunable electrical conductivity via oxygen incorporation

Matthew K. Horton, I. Sharp, M. Horton, 2021, Materials horizons.

Anisotropic work function of elemental crystals

Joseph H. Montoya, Kristin A. Persson, S. Ong, 2019, Surface Science.

Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes

Kristin A. Persson, K. Fong, J. Self, 2019, ACS Energy Letters.

Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations

Yoyo Hinuma, Ying Shirley Meng, Gerbrand Ceder, 2010 .

Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes

Kristin A. Persson, D. Su, Eric Sivonxay, 2023, Chemistry of Materials.

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

Kristin A. Persson, Abhinandan Shyamsunder, L. Nazar, 2022, ACS Energy Letters.

Free-atom-like d states beyond the dilute limit of single-atom alloys

Kristin A. Persson, Andrew S. Rosen, A. Rosen, 2023, Chemical science.

Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis

Matthew K. Horton, Kristin A. Persson, R. Woods‐Robinson, 2022, ACS nano.

Predicting crystal structures with data mining of quantum calculations.

Kristin A. Persson, G. Ceder, S. Curtarolo, 2003, Physical review letters.

Cumulative Author Index

Anubhav Jain, G. Ceder, R. Malik, 1995, Powder Diffraction.

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

Maciej Haranczyk, Gerbrand Ceder, Nils E. R. Zimmermann, 2018, The journal of physical chemistry letters.

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

Matthew K. Horton, Kristin A. Persson, G. Ceder, 2022, Chemistry of Materials.

Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Aun(PH3)m Database

Kristin A. Persson, Caitlin A. McCandler, Jakob C. Dahl, 2022, ACS nano.

Structural and Chemical Evolution of the Layered Li‐Excess LixMnO3 as a Function of Li Content from First‐Principles Calculations

Kristin A. Persson, Eunseok Lee, K. Persson, 2014 .

Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries

Samuel M. Blau, Kristin A. Persson, Tingzheng Hou, 2022, ACS Energy Letters.

Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications

Kristin A. Persson, J. Gregoire, J. Neaton, 2022, Journal of the American Chemical Society.

Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting

John M. Gregoire, Qimin Yan, Jeffrey B. Neaton, 2015 .

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

Kristin A. Persson, Yi Cui, Yuyan Shao, 2017 .

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

Matthew K. Horton, Kristin A. Persson, D. O’Regan, 2022, Physical Review Materials.

Screening of bimetallic electrocatalysts for water purification with machine learning.

Zachary W. Ulissi, Kristin A. Persson, Anubhav Jain, 2022, The Journal of chemical physics.

Data Descriptor: Surface energies of elemental crystals

Kristin A. Persson, S. Ong, Richard Tran, 2016 .

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Samuel M. Blau, E. Spotte-Smith, Hetal D Patel, 2022, ACS Energy Letters.

Database of ab initio L-edge X-ray absorption near edge structure

Matthew K. Horton, Chi Chen, Chen Zheng, 2021, Scientific data.

Role of disorder in the synthesis of metastable zinc zirconium nitrides

Matthew K. Horton, Kristin A. Persson, S. Lany, 2020, Physical Review Materials.

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Nathan T. Hahn, Samuel M. Blau, Chen Liao, 2023, Journal of the American Chemical Society.

The role of disorder in the synthesis of metastable ternary nitrides

Kristin A. Persson, S. Lany, K. Heinselman, 2020 .

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Samuel M. Blau, Kristin A. Persson, E. Spotte-Smith, 2022, Digital Discovery.

Identifying different stacking sequences in few-layer CVD-grown Mo S2 by low-energy atomic-resolution scanning transmission electron microscopy

Colin Ophus, Wei Chen, Yuyuan Lin, 2016 .

Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO2.

Kristin A. Persson, G. Veith, K. Chapman, 2023, Inorganic chemistry.

Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space.

Kristin A. Persson, Jonathan J. Denney, Adam A. Corrao, 2021, Journal of the American Chemical Society.

Selectivity in materials synthesis via local chemical potentials in hyperdimensional phase space

Jonathan J. Denney, J. Neilson, P. Khalifah, 2021 .

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Jason M. Munro, Matthew K. Horton, Christopher J. Bartel, 2021, Physical Review Materials.

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Jason M. Munro, Matthew K. Horton, Kristin A. Persson, 2022, npj Computational Materials.

Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.

Nathan T. Hahn, Kristin A. Persson, Naveen K. Dandu, 2021, Physical chemistry chemical physics : PCCP.

Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries

Abhinandan Shyamsunder, L. Nazar, A. Thind, 2023, Nature communications.

Phonon instabilities in bcc Sc, Ti, La, and Hf

Kristin A. Persson, M. Ekman, K. Persson, 2000 .

Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides

Matthew K. Horton, Kristin A. Persson, M. Horton, 2022, Advanced science.

Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry

Kristin A. Persson, J. Neilson, Matthew J. McDermott, 2023, Journal of Materials Research.

Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides

Chia-Hao Liu, J. Neilson, K. Chapman, 2022, Chemistry of Materials.

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Samuel M. Blau, Tingzheng Hou, Xiaohui Xie, 2022 .

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

Samuel M. Blau, Kristin A. Persson, J. Fattebert, 2021, The Journal of Physical Chemistry C.

Novel Structural Motif To Promote Mg-Ion Mobility: Investigating ABO4 Zircons as Magnesium Intercalation Cathodes.

G. Ceder, A. Rutt, Qian Chen, 2023, ACS applied materials & interfaces.

Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes

Nathan T. Hahn, Kristin A. Persson, Naveen K. Dandu, 2020, Journal of The Electrochemical Society.

Inferring global dynamics from local structure in liquid electrolytes

Kristin A. Persson, K. Fong, Penelope Jones, 2022, 2208.03182.

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

Kristin A. Persson, N. E. Coates, K. Persson, 2020, Nature Communications.

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

Lei Shen, Patrick Huck, Hanmei Tang, 2019, Scientific Data.

Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries.

Kristin A. Persson, Zhengcheng Zhang, Minkyu Kim, 2022, ACS applied materials & interfaces.

SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

K. Fong, R. Kingsbury, Hugo I MacDermott-Opeskin, 2023, J. Open Source Softw..

Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7

Nathan T. Hahn, J. Self, K. Persson, 2020, ENERGY & ENVIRONMENTAL MATERIALS.

Room-Temperature Calcium Plating and Stripping Using a Perfluoroalkoxyaluminate Anion Electrolyte

Kristin A. Persson, J. Connell, M. Balasubramanian, 2022, The Journal of Physical Chemistry C.

Lattice dynamics and thermodynamic properties of the β -Sn phase in Si

G. Grimvall, M. Ekman, K. Persson, 2000 .

Dynamical and thermodynamical instabilities in the disordered Re x W 1 − x system

G. Grimvall, M. Ekman, K. Persson, 1999 .

Thermodynamical and Dynamical Instabilities from Ab initio Electronic-Structure Calculations

K. Persson, 2001 .

Lithium Diffusion in Graphitic Carbon

Yoyo Hinuma, Robert Kostecki, Ying Shirley Meng, 2010, 1108.0576.

A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space

Kristin A. Persson, David Mrdjenovich, K. Persson, 2022, 2208.07404.

UC Berkeley Previously Published Works Title Discovery and Characterization of a Pourbaix-Stable , 1 . 8 eV Direct Gap Bismuth Manganate

Kristin A. Persson, S. Suram, J. Gregoire, 2017 .

Theory-Guided Exploration of the Sr2Nb2O7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr2Nb2O7

Kristin A. Persson, L. Martin, Handong Ling, 2022, Chemistry of Materials.

initio study of the composition dependence of the pressure-induced spin crossover in perovskite ( Mg 1 − x , Fe x ) SiO 3

Kristin A. Persson, D. Morgan, A. Bengtson, 2010 .

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

Samuel M. Blau, Kristin A. Persson, Mingjian Wen, 2021, Chemical Science.

Materials design principles of amorphous cathode coatings for lithium-ion battery applications

Kristin A. Persson, K. Fong, Jianliang Cheng, 2022, Journal of Materials Chemistry A.

Mitigating the High-Charge Detrimental Phase Transformation in LiNiO2 Using Doping Engineering

Jianli Cheng, K. Persson, Bin Ouyang, 2023, ACS Energy Letters.

Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI3 Perovskite

Thomas J. Macdonald, Kristin A. Persson, S. Haque, 2021, Advances in Materials.

Prospects for Employing Lithium Copper Phosphates as High-Voltage Li-Ion Cathodes

Kristin A. Persson, R. Seshadri, Kerstin Schierle-Arndt, 2021, The Journal of Physical Chemistry C.

er of a new class of thermoelectric materials with CuTe 4-based layered structure †

Kristin A. Persson, Wei Chen, G. Ceder, 2015 .

The Impact of Domain-Specific Pre-Training on Named Entity Recognition Tasks in Materials Science

Anubhav Jain, G. Ceder, John Dagdelen, 2021, SSRN Electronic Journal.

Data Descriptor: High-throughput computational X-ray absorption spectroscopy

Kristin A. Persson, Chi Chen, Chen Zheng, 2018 .

A universal equivariant graph neural network for the elasticity tensors of any crystal system

Jason M. Munro, Matthew K. Horton, Mingjian Wen, 2023, 2307.15242.

Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction

G. Ceder, A. Rutt, Jiyoon Kim, 2023, Chemistry of Materials.

Structural and Chemical Evolution of the Layered Li-Excess Li x MnO 3 as a Function of Li Content from First-Principles Calculations

Eunseok Lee, K. Persson, 2014 .

A representation-independent electronic charge density database for crystalline materials

Jason M. Munro, Matthew K. Horton, S. Dwaraknath, 2021, Scientific Data.

A method to computationally screen for tunable properties of crystalline alloys

Matthew K. Horton, R. Woods‐Robinson, K. Persson, 2023, Patterns.

Spin transitions in the Fe x Mn 1-x S 2 system

Kristin A. Persson, G. Ceder, D. Morgan, 2006 .

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

Yu Han, Miao Liu, Haimei Zheng, 2016, ACS nano.