2024
December
|
The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity.
Hui Zheng, Eric Sivonxay, Rasmus Christensen, Max G. Gallant, Ziyao Luo, Matthew J. McDermott, Patrick Huck, Morten M. Smedskjær, and Kristin A. Persson.
npj Computational Materials.
|
|
|
A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions.
Max G. Gallant, Matthew J. McDermott, Bryant Li, and Kristin A. Persson.
ACS Chemistry of Materials.
|
|
July
|
Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential.
Caitlin A. McCandler, Antti Pihlajamäki, Sami Malola, Hannu Häkkinen, and Kristin A. Persson.
ACS Nano.
|
|
May
|
Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-Ion Battery Electrolyte.
Mel Soto, Kae Fink, Christof Zweifel, Peter J. Weddle, Evan Walter Clark Spotte-Smith, Gabriel M. Veith, Kristin A. Persson, Andrew M. Colclasure, and Bertrand J. Tremolet Villers.
Journal of Chemical and Engineering Data.
|
|
|
Alkali-Ion-Assisted Activation of ε-VOPO4 as a Cathode Material for Mg-Ion Batteries.
Dogancan Sari, Ann Rutt, Jiyoon Kim, Qian Chen, Nathan T. Hahn, Haegyeom Kim, Kristin A. Persson, and Gerbrand Ceder.
Advanced Science.
|
|
April
|
First-Principles and Experimental Investigation of ABO4 Zircons as Calcium Intercalation Cathodes.
Jiyoon Kim, Dogancan Sari, Qian Chen, Ann Rutt, Gerbrand Ceder, and Kristin A. Persson.
Chemistry of Materials.
|
|
|
Deconvolution and Analysis of the 1H NMR Spectra of Crude Reaction Mixtures.
Maxwell C. Venetos, Masha Elkin, Connor Delaney, John F. Hartwig, and Kristin A. Persson.
Journal of Chemical Information and Modeling.
|
|
|
The Role of Alkalis in Orchestrating Uranyl-Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide.
Ana Arteaga, Trevor Arino, Guy C. Moore, Jenna L. Bustos, Matthew K. Horton, Kristin A. Persson, Jun Li, William F. Stickle, Tsuyoshi A. Kohlgruber, Robert G. Surbella, and May Nyman.
Chemistry - A European Journal.
|
|
|
Switching the Spin Cycloid in BiFeO3 with an Electric Field.
Peter Meisenheimer, Guy Moore, Shiyu Zhou, Hongrui Zhang, Xiaoxi Huang, Sajid Husain, Xianzhe Chen, Lane W. Martin, Kristin A. Persson, Sinéad Griffin, Lucas Caretta, Paul Stevenson, and Ramamoorthy Ramesh.
Nature Communications.
|
|
March
|
Complete Miscibility of Immiscible Elements at the Nanometre Scale.
Peng-Cheng Chen, Mengyu Gao, Caitlin A. McCandler, Chengyu Song, Jianbo Jin, Yao Yang, Arifin Luthfi Maulana, Kristin A. Persson, and Peidong Yang.
Nature Nanotechnology.
|
|
|
Oxygen Transport through Amorphous Cathode Coatings in Solid-State Batteries.
Jianli Cheng, Xinxing Peng, Ya-Qian Zhang, Yaosen Tian, Tofunmi Ogunfunmi, Andrew Z. Haddad, Andrew Dopilka, Gerbrand Ceder, Kristin A. Persson, and Mary C. Scott.
Chemistry of Materials.
|
|
|
Crystallographic Map: A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space.
David Mrdjenovich and Kristin A. Persson.
Physical Review Materials.
|
|
February
|
Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7.
Julian Self, Nathan T. Hahn, and Kristin A. Persson.
Energy and Environmental Materials.
|
|
|
Structured Information Extraction from Scientific Text with Large Language Models.
John Dagdelen, Alexander Dunn, Sanghoon Lee, Nicholas Walker, Andrew S. Rosen, Gerbrand Ceder, Kristin A. Persson, and Anubhav Jain.
Nature Communications.
|
|
|
Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN2 and CaHfN2.
Christopher L. Rom, Andrew Novick, Matthew J. McDermott, Andrey A. Yakovenko, Jessica R. Gallawa, Gia Thinh Tran, Dominic C. Asebiah, Emily N. Storck, Brennan C. McBride, Rebecca C. Miller, Amy L. Prieto, Kristin A. Persson, Eric Toberer, Vladan Stevanovi{\'c}, Andriy Zakutayev, and James R. Neilson.
Journal of the American Chemical Society.
|
|
|
An Equivariant Graph Neural Network for the Elasticity Tensors of All Seven Crystal Systems.
Mingjian Wen, Matthew K. Horton, Jason M. Munro, Patrick Huck, and Kristin A. Persson.
Digital Discovery.
|
|
January
|
High-Throughput Determination of Hubbard U and Hund J Values for Transition Metal Oxides via the Linear Response Formalism.
Guy C. Moore, Matthew K. Horton, Edward Linscott, Alexander M. Ganose, Martin Siron, David D. O'Regan, and Kristin A. Persson.
Physical Review Materials.
|
|
|
Jobflow: Computational Workflows Made Simple.
Andrew S. Rosen, Max Gallant, Janine George, Janosh Riebesell, Hrushikesh Sahasrabuddhe, Jimmy-Xuan Shen, Mingjian Wen, Matthew L. Evans, Guido Petretto, David Waroquiers, Gian-Marco Rignanese, Kristin A. Persson, Anubhav Jain, and Alex M. Ganose.
Journal of Open Source Software.
|
|
|
A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries.
Evan Walter Clark Spotte-Smith, Sudarshan Vijay, Thea Bee Petrocelli, Bernardine L. D. Rinkel, Bryan D. McCloskey, and Kristin A. Persson.
The Journal of Physical Chemistry Letters.
|
|
|
CoeffNet: Predicting Activation Barriers through a Chemically-Interpretable, Equivariant and Physically Constrained Graph Neural Network.
Sudarshan Vijay, Maxwell C. Venetos, Evan W. C. Spotte-Smith, Aaron D. Kaplan, Mingjian Wen, and Kristin A. Persson.
Chemical Science.
|
2023
December
|
Selective Synthesis of Defect-Rich LaMnO3 by Low-Temperature Anion Cometathesis.
Gia Thinh Tran, Allison Wustrow, Daniel O'Nolan, SongSheng Tao, Christopher J. Bartel, Tanjin He, Matthew J. McDermott, Brennan C. McBride, Karena W. Chapman, Simon J. L. Billinge, Kristin A. Persson, Gerbrand Ceder, and James R. Neilson.
Inorganic Chemistry.
|
|
|
Calcium Cosalt Addition to Alter the Cation Solvation Structure and Enhance the Ca Metal Anode Performance.
Alan T Landers, Julian Self, Scott A McClary, Keith J Fritzsching, Kristin A Persson, Nathan T Hahn, and Kevin R Zavadil.
The Journal of Physical Chemistry C.
|
|
November
|
HEPOM: A Predictive Framework for Accelerated Hydrolysis Energy Predictions of Organic Molecules.
Rishabh Debraj Guha, Santiago Vargas, Evan Walter Clark {Spotte-Smith}, Alex R. Epstein, Maxwell Christopher Venetos, Mingjian Wen, Ryan Kingsbury, Samuel M. Blau, and Kristin Persson.
for Accelerated Materials Design - 2023 Workshop.
|
|
|
An autonomous laboratory for the accelerated synthesis of novel materials.
Nathan J Szymanski, Bernardus Rendy, Yuxing Fei, Rishi E Kumar, Tanjin He, David Milsted, Matthew J McDermott, Max Gallant, Ekin Dogus Cubuk, Amil Merchant, Haegyeom Kim, Anubhav Jain, Christopher J. Bartel, Kristin Persson, Yan Zeng, and Gerbrand Ceder.
Nature.
|
|
|
Circular Polydiketoenamine Elastomers with Exceptional Creep Resistance via Multivalent Cross-Linker Design.
Eric A. Dailing, Pawan Khanal, Alexander R. Epstein, Jeremy Demarteau, Kristin A. Persson, and Brett A. Helms.
ACS Central Science.
|
|
|
A Weakly Ion Pairing Electrolyte Designed for High Voltage Magnesium Batteries.
Chang Li, Rishabh D. Guha, Abhinandan Shyamsunder, Kristin A. Persson, and Linda F. Nazar.
Energy and Environmental Science.
|
|
|
A Rapid Lithium-ion Cathode Discovery Pipeline and Its Exemplary Application.
Haoming Howard Li, Jimmy-Xuan Shen, and Kristin A. Persson.
Energy Advances.
|
|
|
Stability and synthesis across barium tin sulfide material space.
Rachel Woods-Robinson, Kristin A. Persson, and A. Zakutayev.
Journal of Materials Chemistry A.
|
|
October
|
Oxygen Loss on Disordered Li-Excess, Mn-Rich Li-Ion Cathode Li2MnO2F through First-Principles Modeling.
Jordan Burns and Kristin A. Persson.
Chemistry of Materials.
|
|
|
Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials.
Matthew J McDermott, Brennan C McBride, Corlyn Regier, Gia Thinh Tran, Yu Chen, Adam A Corrao, Max C Gallant, Gabrielle E Kamm, Christopher J Bartel, Karena W Chapman, Peter G. Khalifah, Gerbrand Ceder, James R. Neilson, and Kristin A. Persson.
ACS Central Science.
|
|
|
A database of molecular properties integrated in the Materials Project.
Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel M. Blau, Jason M. Munro, Ruoxi Yang, Rishabh D. Guha, Hetal D. Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew K. Horton, and Kristin A. Persson.
Digital Discovery.
|
|
|
Extracting structured seed-mediatd gold nanorod growth procedures from scientific text with LLMs.
Nicholas Walker, Sanghoon Lee, John Dagdelen, Kevin Cruse, Samuel Gleason, Alexander Dunn, Gerbrand Ceder, A. Paul Alivisatos, Kristin A. Persson, and Anubhav Jain.
Digital Discovery.
|
|
September
|
Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms.
Peter J Weddle, Evan Walter Clark Spotte-Smith, Ankit Verma, Hetal D Patel, Kae Fink, Bertrand J Tremolet de Villers, Maxwell C Schulze, Samuel M Blau, Kandler A Smith, Kristin A Persson, and others.
Electrochimica Acta.
|
|
|
Designing transparent conductors using forbidden optical transitions.
Rachel Woods-Robinson, Yihuang Xiong, Jimmy-Xuan Shen, Nicholas Winner, Matthew K Horton, Mark Asta, Alex M Ganose, Geoffroy Hautier, and Kristin A Persson.
Matter.
|
|
July
|
Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction.
Qian Chen, Dogancan Sari, Ann Rutt, Jiyoon Kim, Gerbrand Ceder, and Kristin A Persson.
Chemistry of Materials.
|
|
|
Novel Structural Motif To Promote Mg-Ion Mobility: Investigating ABO4 Zircons as Magnesium Intercalation Cathodes.
Ann Rutt, Dogancan Sari, Qian Chen, Jiyoon Kim, Gerbrand Ceder, and Kristin A Persson.
ACS Applied Materials and Interfaces.
|
|
June
|
Topological graph-based analysis of solid-state ion migration.
Jimmy-Xuan Shen, Haoming Howard Li, Ann Rutt, Matthew K Horton, and Kristin A Persson.
npj Computational Materials 9(1).
|
|
May
|
Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry.
James R. Neilson, Matthew J. McDermott, and Kristin A. Persson.
Journal of Materials Research.
|
|
|
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries.
Chang Li, Ryan Kingsbury, Arashdeep Singh Thind, Abhinandan Shyamsunder, Timothy T Fister, Robert F Klie, Kristin A Persson, and Linda F Nazar.
Nature Communications 14(1).
|
|
|
Chemical Reaction Networks Explain Gas Evolution Mechanisms In Mg-Ion Batteries.
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Daniel Barter, Noel J. Leon, Nathan T. Hahn, Nikita S. Redkar, Kevin R. Zavadil, Chen Liao, and Kristin A. Persson.
Journal of the American Chemical Society.
|
|
|
Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.
Alexander Rizzolo Epstein*, Evan Walter Clark Spotte-Smith*, Maxwell Venetos, Oxana Andriuc, and Kristin A. Persson.
Journal of Chemical Theory and Computation.
|
|
|
High-throughput calculations of charged point defect properties with semi-local density functional theory — performance benchmarks for materials screening applications.
Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, and Geoffroy Hautier.
npj computational materials.
|
|
April
|
Enabling automated high-throughput Density Functional Theory studies of amorphous material surface reactions.
Martin Siron, Nita Chandrasekhar, and Kristin A. Persson.
Computational Materials Science.
|
|
|
Mitigating the High-Charge Detrimental Phase Transformation in LiNiO2 Using Doping Engineering.
Jianli Cheng, bin Ouyang, and Kristin A. Persson.
ACS Energy Letters.
|
|
|
SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations.
Orion Archer Cohen, Hugo Macdermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, and Kristin A. Persson.
Journal of Open Source Software 8(84).
|
|
|
Rational Design of Fluorinated Electrolytes for Low Temperature Lithium-Ion Batteries.
Dong-Joo Yoo, Qian Liu, Orion Cohen, Minkyu Kim, Kristin A Persson, and Zhengcheng Zhang.
Advanced Energy Materials.
|
|
|
A method to computationally screen for tunable properties of crystalline alloys.
Rachel Woods-Robinson, Matthew K Horton, and Kristin A Persson.
Patterns.
|
|
March
|
Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines.
Alex Epstein, Jeremy Demarteau, Brett Helms, and Kristin Persson.
Journal of the American Chemical Society.
|
|
|
Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes.
Kang Yao, Na Li, Ning Li, Eric Sivonxay, Yaping Du, Kristin A Persson, Dong Su, and Wei Tong.
Chemistry of Materials.
|
|
|
Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks.
Maxwell C. Venetos, Mingjian Wen, and Kristin A. Persson.
Journal of Physical Chemistry A.
|
|
February
|
Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO2.
Rebecca D McAuliffe, Gabrielle E Kamm, Matthew J McDermott, Raphaël P Hermann, Neyanel Vasquez-Garcia, Robert L Sacci, Kristin A Persson, Karena W Chapman, and Gabriel M Veith.
Inorganic Chemistry.
|
|
|
COVIDScholar: An automated COVID-19 research aggregation and analysis platform.
John Dagdelen, Amalie Trewartha, Haoyan Huo, Yuxing Fei, Tanjin He, Kevin Cruse, Zheren Wang, Akshay Subramanian, Benjamin Justus, Gerbrand Ceder, and others.
Plos one 18(2).
|
|
January
|
Free-atom-like d states beyond the dilute limit of single-atom alloys.
Andrew S. Rosen, Sudarshan Vijay, and Kristin A. Persson.
Chemical Science.
|
|
|
Chemical reaction networks and opportunities for machine learning.
Mingjian Wen, Evan Walter Clark Spotte-Smith, Samuel M. Blau, Matthew J. McDermott, Aditi S. Krishnapriyan, and Kristin A. Persson.
Nature Computational Science.
|
|
|
Spatially resolved structural order in low-temperature liquid electrolyte.
Yujun Xie, Jingyang Wang, Benjamin H. Savitsky, Zheng Chen, Yu Wang, Sophia Betzler, Karen Bustillo, Kristin Persson, Yi Cui, Lin-Wang Wang, Colin Ophus, Peter Ercius, and Haimei Zheng.
Science Advances.
|
|
|
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases.
Evan Walter Clark Spotte-Smith, Thea Bee Petrocelli, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson.
ACS Energy Letters.
|
|
|
Predictive stochastic analysis of massive filter-based electrochemical reaction networks.
Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, and Samuel M. Blau.
Digital Discovery.
|
2022
December
|
Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Au n (PH3) m Database.
Caitlin A McCandler, Jakob C Dahl, and Kristin A Persson.
ACS nano.
|
|
|
Density functional theory assessment of the lithiation thermodynamics and phase evolution in Si-based amorphous binary alloys.
Eric Sivonxay and Kristin A. Persson.
Energy Storage Materials.
|
|
November
|
Reductive Decomposition Kinetics and Thermodynamics That Govern the Design of Fluorinated Alkoxyaluminate/Borate Salts for Mg-Ion and Ca-Ion Batteries.
Xiaowei Xie, Noel J Leon, David W Small, Evan Walter Clark Spotte-Smith, Chen Liao, and Kristin A Persson.
The Journal of Physical Chemistry C.
|
|
|
Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis.
Ruo Xi Yang, Caitlin A. McCandler, Oxana Andriuc, Martin Siron, Rachel Woods-Robinson, Matthew K. Horton, and Kristin A. Persson.
ACS Nano.
|
|
October
|
Exploring the Morphotropic Phase Boundary in Epitaxial PbHf1-xTixO3 Thin Films.
Megha Acharya, Handong Ling, Djamila Lou, Maya Ramesh, Brendan Hanrahan, Gabriel Velarde, Mark Asta, Kristin A. Persson, and Lane W. Martin.
Chemistry of Materials.
|
|
|
A representation-independent electronic charge density database for crystalline materials.
Jimmy-Xuan Shen, Jason M. Munro, Matthew K. Horton, Patrick Huck, Shyam Dwaraknath, and Kristin A. Persson.
Scientific Data.
|
|
|
Materials design principles of amorphous cathode coatings for lithium-ion battery applications.
Jianli Cheng, Kara D. Fong, and Kristin A. Persson.
Journal of Materials Chemistry A.
|
|
September
|
Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7.
Julian Self, Nathan T. Hahn, and Kristin A. Persson.
Energy & Environmental Materials.
|
|
|
Expanding the Material Search Space for Multivalent Cathodes.
Ann Rutt, Jimmy-Xuan Shen, Matthew Horton, Jiyoon Kim, Jerry Lin, and Kristin A. Persson.
ACS Applied Materials & Interfaces.
|
|
|
Theory-Guided Exploration of the Sr2Nb2O7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr2Nb2O7.
Handong Ling, Megha Acharya, Lane W. Martin, and Kristin A. Persson.
Chemistry of Materials.
|
|
|
A flexible and scalable scheme for mixing computed formation energies from different levels of theory.
Ryan Kingsbury, Andrew S Rosen, Ayush S Gupta, Jason Munro, Shyue Ping Ong, Anubhav Jain, Shyam Dwaraknath, Matthew K Horton, and Kristin A Persson.
npj computational materials.
|
|
|
Density Functional Theory assessment of the lithiation thermodynamics and phase evolution in Si-based amorphous binary alloys.
Eric Sivonxay and Kristin A Persson.
Energy Storage Materials.
|
|
August
|
Screening of bimetallic electrocatalysts for water purification with machine learning.
Richard Tran, Duo Wang, Ryan Kingsbury, Aini Palizhati, Kristin Aslaug Persson, Anubhav Jain, and Zachary W. Ulissi.
The Journal of Chemical Physics.
|
|
|
Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling.
Jordan Burns, Bin Ouyang, Jianli Cheng, Matthew K Horton, Martin Siron, Oxana Andriuc, Ruoxi Yang, Gerbrand Ceder, and Kristin A Persson.
Chemistry of Materials.
|
|
July
|
Room-Temperature Calcium Plating and Stripping Using a Perfluoroalkoxyaluminate Anion Electrolyte.
Noel J Leon, Xiaowei Xie, Mengxi Yang, Darren M Driscoll, Justin G Connell, Sanghyeon Kim, Trevor Seguin, John T Vaughey, Mahalingam Balasubramanian, Kristin A Persson, and others.
The Journal of Physical Chemistry C.
|
|
|
Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides.
Huaxian Jia, Matthew Horton, Yanan Wang, Shengjie Zhang, Kristin A Persson, Sheng Meng, and Miao Liu.
Advanced Science.
|
|
|
Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations.
Martin Siron, Oxana Andriuc, and Kristin A. Persson.
Journal of Physical Chemistry c.
|
|
|
Circularity in mixed-plastic chemical recycling enabled by variable rates of polydiketoenamine hydrolysis.
Jeremy Demarteau, Alexander R Epstein, Peter R Christensen, Mark Abubekerov, Hai Wang, Simon J Teat, Trevor J Seguin, Christopher W Chan, Corinne D Scown, Thomas P Russell, and others.
Science Advances.
|
|
|
Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications.
Ann L Greenaway, Sijia Ke, Theodore Culman, Kevin R Talley, John S Mangum, Karen N Heinselman, Ryan S Kingsbury, Rebecca W Smaha, Melissa K Gish, Elisa M Miller, and others.
Journal of the American Chemical Society.
|
|
June
|
How to analyse a density of states.
Michael Y Toriyama, Alex M Ganose, Maxwell Dylla, Shashwat Anand, Junsoo Park, Madison K Brod, Jason M Munro, Kristin A Persson, Anubhav Jain, and G Jeffrey Snyder.
Materials Today Electronics.
|
|
|
Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes.
Tingzheng Hou, Wentao Xu, Xiaokun Pei, Lu Jiang, Omar M. Yaghi, and Kristin A. Persson.
Journal of the American Chemical Society.
|
|
May
|
High-Throughput Predictions of Metal--Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration.
Andrew S Rosen, Victor Fung, Patrick Huck, Cody T O'Donnell, Matthew K Horton, Donald G Truhlar, Kristin A Persson, Justin M Notestein, and Randall Q Snurr.
npj Computational Materials.
|
|
|
Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides.
Allison Wustrow, Matthew J McDermott, Daniel O'Nolan, Chia-Hao Liu, Gia Trinh Tran, Brennan C. McBride, Simon M. Vornholt, Chao Feng, Shyam D. Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Wenhao Sun, Kristin A. Persson, and James R. Neilson.
Chemistry of Materials.
|
|
April
|
Role of disorder in the synthesis of metastable zinc zirconium nitrides.
Rachel Woods-Robinson, Vladan Stevanovic, Stephan Lany, Karen N. Heinselman, Matthew K. Horton, Kristin A. Persson, and Andriy Zakutayev.
Physical Review Materials.
|
|
|
Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science.
Amalie Trewartha, Nicholas Walker, Haoyan Huo, Sanghoon Lee, Kevin Cruse, John Dagdelen, Alexander Dunn, Kristin A Persson, Gerbrand Ceder, and Anubhav Jain.
Patterns.
|
|
March
|
Toward a Mechanistic Model of Solid−Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries.
Evan Walter Clark Spotte-Smith, Ronald L. Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M. Blau, and Kristin A. Persson.
ACS Energy Letters.
|
|
February
|
Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries.
Dong-Joo Yoo, Qian Liu, Orion Cohen, Minkyu Kim, Kristin A. Persson, and Zhengcheng Zhang.
ACS Applied Materials and Interfaces.
|
|
January
|
Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining.
Mingjian Wen, Samuel M. Blau, Xiaowei Xie, Shyam Dwaraknath, and Kristin Persson.
Chemical Science.
|
|
|
Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow.
Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, and Kristin Persson.
Physical Review Materials.
|
|
|
Tuning the Solvation Structure in Aqueous Zinc Batteries to Maximize Zn-Ion Intercalation and Optimize Dendrite-Free Zinc Plating.
Cheng Li, Ryan Kingsbury, Laidong Zhou, Abhinandan Shyamsunder, Kristin A. Persson, and Linda F. Nazar.
ACS Energy Letters.
|
|
|
Beyond local solvation structure: nanometric aggregates in battery electrolytes and their effect on electrolyte properties.
Zhou Yu, Nitash P Balsara, Oleg Borodin, Andrew A Gewirth, Nathan T Hahn, Edward J Maginn, Kristin A Persson, Venkat Srinivasan, Michael F Toney, Kang Xu, and others.
ACS Energy Letters 7(1).
|
2021
December
|
Additive-free, Low-temperature Crystallization of Stable ɑ-FAPbI3 Perovskite.
Tian Du, Thomas J Macdonald, Ruo Xi Yang, Meng Li, Zhongyao Jiang, Lokeshwari Mohan, Weidong Xu, Zhenhuang Su, Xingyu Gao, Richard Whiteley, and others.
Advanced Materials.
|
|
|
NGenE 2021: Electrochemistry Is Everywhere.
Jordi Cabana, Thomas Alaan, George W. Crabtree, Marta C. Hatzell, Karthish Manthiram, Daniel A. Steingart, Iryna Zenyuk, Feng Jiao, Aleksandra Vojvodic, Jenny Y. Yang, Nitash P. Balsara, Kristin A. Persson, Donald J. Siegel, Christy L. Haynes, Janine Mauzeroll, Mai Shen, B. Jill Venton, Nina Balke, Joaquín Rodríguez-López, Debra R. Rolison, Reza Shahbazian-Yassar, Venkat Srinivasan, Santanu Chaudhuri, Adrien Couet, and Jason Hattrick-Simpers.
ACS Energy Letters 7.
|
|
|
Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.
Nathan T Hahn, Julian Self, Darren M Driscoll, Naveen Dandu, Kee Sung Han, Vijayakumar Murugesan, Karl T Mueller, Larry A Curtiss, Mahalingam Balasubramanian, Kristin A Persson, and Kevin R Zavadil.
Physical Chemistry Chemical Physics.
|
|
November
|
A Theoretical Model for Computing Freezing Point Depression of Lithium-Ion Battery Electrolytes.
Julian Self, Helen K Bergstrom, Kara D Fong, Bryan D Mccloskey, and Kristin A Persson.
Journal of The Electrochemical Society.
|
|
October
|
Exploring the Pb1-xSrxHfO3 System and Potential for High Capacitive Energy Storage Density and Efficiency.
Megha Acharya, Ella Banyas, Maya Ramesh, Yizhe Jiang, Abel Fernandez, Arvind Dasgupta, Handong Ling, Brendan Hanrahan, Kristin Persson, Jeffrey B Neaton, and others.
Advanced Materials.
|
|
|
Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr6O4(OH)4(H2O)24]12+, from Density Functional Theory.
Rebecca D. Stern, Ryan S. Kingsbury, and Kristin A. Persson.
Inorganic Chemistry.
|
|
|
Full spectrum optical constant interface to the Materials Project.
J. J. Kas, F. D. Vila, C. D. Pemmaraju, M. P. Prange, K. A. Persson, R. X. Yang, and J. J. Rehr.
Computational Materials Science.
|
|
September
|
The Solvation Structure, Transport Properties and Reduction Behavior of Carbonate-Based Electrolytes of Lithium-Ion Batteries.
Tingzheng Hou, Kara Fong, Jingyang Wang, and Kristin Persson.
Chemical Science.
|
|
|
Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates.
Matthias H. Richter, Elizabeth A. Peterson, Lan Zhou, Aniketa A. Shinde, Paul F. Newhouse, Qimin Yan, Sean W. Fackler, Junko Yano, Jason K. Cooper, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire.
Chemistry of Materials.
|
|
|
Selectivity in materials synthesis via local chemical potentials in hyperdimensional phase space.
Paul K Todd, Matthew J McDermott, Christopher L Rom, Adam A Corrao, Jonathan J Denney, Shyam S Dwaraknath, Peter G Khalifah, Kristin A Persson, and James R Neilson.
Journal of the American Chemical Society.
|
|
August
|
Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives.
Yunya Zhang, Xiang Li, Eric Sivonxay, Jianguo Wen, Kristin A Persson, John T Vaughey, Baris Key, and Fulya Dogan.
Advanced Energy Materials.
|
|
|
Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotropy.
Maxwell C. Venetos, Shyam Dwaraknath, and Kristin A. Persson.
Journal of Physical Chemistry C.
|
|
|
Role of Fluorine in Chemomechanics of Cation-Disordered Rocksalt Cathodes.
Dongchang Chen, Jin Zhang, Zhisen Jiang, Chenxi Wei, Jordan Burns, Linze Li, Chongmin Wang, Kristin Persson, Yijin Liu, and Guoying Chen.
Chemistry of Materials.
|
|
|
Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions.
Lorena Alzate-Vargas, Samuel M Blau, Evan Walter Clark Spotte-Smith, Srikanth Allu, Kristin A Persson, and Jean-Luc Fattebert.
The Journal of Physical Chemistry C.
|
|
|
Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network.
Xiaowei Xie, Evan Walter Clark Spotte-Smith, Mingjian Wen, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson.
Journal of the American Chemical Society.
|
|
|
Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes.
Alexandra Jo Ringsby, Kara D Fong, Julian Self, Helen K Bergstrom, Bryan D Mccloskey, and Kristin A Persson.
Journal of The Electrochemical Society.
|
|
|
Quantum chemical calculations of lithium-ion battery electrolyte and interphase species.
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Xiaowei Xie, Hetal D. Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, and Kristin Aslaug Persson.
Scientific Data.
|
|
July
|
A framework for quantifying uncertainty in DFT energy corrections.
Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, and Kristin Persson.
Scientific Reports.
|
|
|
Synthesis of Model Sodium Sulfide Films.
Rebecca D. McAuliffe, Victoria Petrova, Matthew J. McDermott, Jameson Landon Tyler, Ethan C. Self, Kristin A. Persson, Ping Liu, and Gabriel M. Veith.
Journal of Vacuum Science and Technology A.
|
|
|
Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride.
Oxana Andriuc, Martin Siron, Joseph H. Montoya, Matthew Horton, and Kristin A. Persson.
Journal of Chemical Information and Modeling.
|
|
|
Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study.
Addy Moran, Shawn Hampton, Scott Dowson, John Dagdelen, Amalie Trewartha, Gerbrand Ceder, Kristin Persson, Elise Saxon, Andrew Barker, Lauren Charles, and others.
Journal of Medical Internet Research 23(7).
|
|
June
|
Advancing electrolyte solution chemistry and interfacial electrochemistry of divalent metal batteries.
Hui Wang, Jaegeon Ryu, Yuyan Shao, Vijayakumar Murugesan, Kristin Persson, Kevin Zavadil, Karl T Mueller, and Jun Liu.
ChemElectroChem.
|
|
|
Prospects for Employing Lithium Copper Phosphates as High-Voltage Li-Ion Cathodes.
Rebecca C Vincent, Jimmy-Xuan Shen, Molleigh B Preefer, Justin Lin, Fabian Seeler, Kerstin Schierle-Arndt, Kristin A Persson, and Ram Seshadri.
The Journal of Physical Chemistry C.
|
|
|
Database of ab initio L-edge X-ray absorption near edge structure.
Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K Horton, Jordi Cabana, John Rehr, John Vinson, Alan Dozier, Joshua J Kas, and others.
Scientific Data 8(1).
|
|
May
|
A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis.
Matthew J McDermott, Shyam S Dwaraknath, and Kristin A Persson.
Nature Communications.
|
|
|
Lowering Ternary Oxide Synthesis Temperatures by Solid-State Cometathesis Reactions.
Allison Wustrow, Guanglong Huang, Matthew J McDermott, Daniel O’Nolan, Chia-Hao Liu, Gia Thinh Tran, Brennan C McBride, Shyam S Dwaraknath, Karena W Chapman, Simon JL Billinge, and others.
Chemistry of Materials.
|
|
April
|
Efficient calculation of carrier scattering rates from first principles.
Alex M Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A Persson, and Anubhav Jain.
Nature Communications.
|
|
March
|
Metastable Ta 2 N 3 with highly tunable electrical conductivity via oxygen incorporation.
Chang-Ming Jiang, Laura I Wagner, Matthew K Horton, Johanna Eichhorn, Tim Rieth, Viktoria F Kunzelmann, Max Kraut, Yanbo Li, Kristin A Persson, and Ian D Sharp.
Materials Horizons 8(6).
|
|
|
Quantifying Species Populations in Multivalent Borohydride Electrolytes.
Nathan T Hahn, Julian Self, Kee Sung Han, Vijayakumar Murugesan, Karl T Mueller, Kristin A Persson, and Kevin R Zavadil.
The Journal of Physical Chemistry B.
|
|
February
|
Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes.
Kara D. Fong, Julian Self, Bryan D. McCloskey, and Kristin A. Persson.
Macromolecules.
|
|
|
A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation.
Samuel M Blau, Hetal Patel, Evan Walter Clark Spotte-Smith, Xiaowei Xie, Shyam Dwaraknath, and Kristin A. Persson.
Chemical Science.
|
|
January
|
Promises and perils of computational materials databases.
Matthew K. Horton, Shyam Dwaraknath, and Kristin A. Persson.
Nature Computational Science.
|
|
|
Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures.
Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils Zimmermann, and Anubhav Jain.
Inorganic Chemistry.
|
2020
December
|
High-throughput search for magnetic and topological order in transition metal oxides.
Nathan C Frey, Matthew K Horton, Jason M Munro, Sinéad M Griffin, Kristin A Persson, and Vivek B Shenoy.
Science Advances.
|
|
|
Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization.
Yaosen Tian, Guobo Zeng, Ann Rutt, Tan Shi, Haegyeom Kim, Jingyang Wang, Julius Koettgen, Yingzhi Sun, Bin Ouyang, Tina Chen, and others.
Chemical Reviews.
|
|
|
Evaluating Materials Design Parameters of Hole-Selective Contacts for Silicon Heterojunciton Solar Cells.
Rachel Woods-Robinson, Angela N. Fioretti, Jan Haschke, Mathieu Boccard, Kristin A. Persson, and Christophe Ballif.
IEEE Journal of Photovoltaics.
|
|
|
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules.
Mingjian Wen, Samuel M. Blau, Evan Walter Clark Spotte-Smith, Shyam Dwaraknath, and Kristin A. Persson.
Chemical Science.
|
|
November
|
Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes.
Darren M. Driscoll, Naveen Dandu, Nathan T. Hahn, Trevor J. Seguin, Kristin A. Persson, Kelvin Zavadil, Larry A. Curtiss, and Mahalingam Balasubramanian.
Journal of the Electrochemical Society.
|
|
October
|
Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids.
Kara D. Fong, Julian Self, Bryan D. McCloskey, and Kristin Persson.
Macromolecules.
|
|
|
A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials.
Jimmy-Xuan Shen, Matthew Horton, and Kristin A. Persson.
npj Computational Materials.
|
|
|
Li5VF4 (SO4) 2: A Prototype High-Voltage Li-Ion Cathode.
Rebecca C Vincent, Pratap Vishnoi, Molleigh B Preefer, Jimmy-Xuan Shen, Fabian Seeler, Kristin A Persson, and Ram Seshadri.
ACS Applied Materials & Interfaces.
|
|
September
|
Enumeration as a tool for structure solution--a materials genomic approach to solving the cation-ordered structure of Na3V2 (PO4) 2F3.
Gerard S Mattei, John Dagdelen, Matteo Bianchini, Alex M Ganose, Anubhav Jain, Emmanuelle Suard, Francois Fauth, Christian Masquelier, Laurence Croguennec, Gerbrand Ceder, Kristin A. Persson, and Peter G. Khalifa.
Chemistry of Materials.
|
|
August
|
Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO3 Polymorphs.
PK Todd, A Wustrow, RD McAuliffe, MJ McDermott, GT Tran, BC McBride, ED Boeding, D O'Nolan, C-H Liu, SS Dwaraknath, KW Chapman, SJL Billinge, KA Persson, A Huq, GM Veith, and JR Neilson.
Inorganic Chemistry.
|
|
|
Trigonal polymorph of Li 2 Mn O 3.
B Xia, J Cheng, M Arengo, N Rajput, Y Janssen, JR Neilson, KA Persson, and JW Simonson.
Physical Review Materials 4(8).
|
|
July
|
An improved symmetry-based approach to reciprocal space path selection in band structure calculations.
Jason M Munro, Katherine Latimer, Matthew K Horton, Shyam Dwaraknath, and Kristin A Persson.
npj Computational Materials 6(1).
|
|
|
Evaluation of Amorphous Oxide Coatings for High-voltage Li-ion Battery Applications using a First-Principles Framework.
Jianli Cheng, Eric Sivonxay, and Kristin A Persson.
ACS Applied Materials & Interfaces.
|
|
|
Probing calcium solvation by XAS, MD and DFT calculations.
Feipeng Yang, Yi-Sheng Liu, Xuefei Feng, Kun Qian, Li Cheng Kao, Yang Ha, Nathan T. Hahn, Trevor J. Seguin, Mesfin Tsige, Wanli Yang, Kevin R. Zavadil, Kristin A. Persson, and Jinghua Guo.
RSC Advances 20.
|
|
|
Two-dimensional forms of robust CO 2 reduction photocatalysts.
Steven B Torrisi, Arunima K Singh, Joseph H Montoya, Tathagata Biswas, and Kristin A Persson.
npj 2D Materials and Applications 4(1).
|
|
June
|
ChemEnv: a fast and robust coordination environment identification tool.
David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin A Persson, G-M Rignanese, Xavier Gonze, and Geoffroy Hautier.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 76(4).
|
|
|
Incorporating electronic information into Machine Learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic populations.
Xiaowei Xie, Kristin A Persson, and David W Small.
Journal of Chemical Theory and Computation 16(7).
|
|
|
A Review on Challenges and Successes in Atomic Scale Design of Catalysts for Electrochemical Synthesis of Hydrogen Peroxide.
Samira Siahrostami, Santiago Jimenez, Amir Hassan Bagherzadeh, Seoin Back, Amir Barati, Haotian Wang, Kristin A Persson, and Joseph H Montoya.
ACS Catalysis 10.
|
|
|
Energy storage emerging: A perspective from the Joint Center for Energy Storage Research.
Lynn Trahey, Fikile R. Brushett, Nitash P. Balsara, Gerbrand Ceder, Lei Cheng, Yet-Ming Chiang, Nathan T. Hahn, Brian J. Ingram, Shelley D. Minteer, Jeffrey S. Moore, Karl T. Mueller, Linda F. Nazar, Kristin A. Persson, Donald J. Siegel, Kang Xu, Kevin R. Zavadil, Venkat Srinivasan, and George W. Crabtree.
Proceedings of the National Academy of Sciences.
|
|
May
|
Machine Learning for Materials Scientists: An introductory guide towards best practices.
Anthony Yu-Tung Wang, Ryan J Murdock, Steven K Kauwe, Anton O Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin A Persson, and Taylor D Sparks.
Chemistry of Materials 32.
|
|
|
Sputtered p-Type CuxZn1-xS Back Contact to CdTe Solar Cells.
Rachel Woods-Robinson, Tursun Ablekim, Andrew Norman, Steve Johnston, Kristin A. Persson, Matthew O. Reese, Wyatt K. Metzger, and Andriy Zakutayev.
ACS Applied Energy Materials.
|
|
May
|
Enabling materials informatics for 29 Si solid-state NMR of crystalline materials.
He Sun, Shyam Dwaraknath, Handong Ling, Xiaohui Qu, Patrick Huck, Kristin A Persson, and Sophia E Hayes.
npj Computational Materials 6(1).
|
|
April
|
In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks.
Ayaskanta Sahu, Boris Russ, Miao Liu, Fan Yang, Edmond W Zaia, Madeleine P Gordon, Jason D Forster, Ya-Qian Zhang, Mary C Scott, Kristin A Persson, Nelson E. Coates, Rachel A. Segalman, and Jeffrey J. Urban.
Nature Communications 11(1).
|
|
|
Wide band gap chalcogenide semiconductors.
Rachel Woods-Robinson, Yanbing Han, Hanyu Zhang, Tursun Ablekim, Imran Khan, Kristin A. Persson, and Andriy Zakutayev.
Chemical Reviews.
|
|
March
|
Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems.
Handong Ling, Shyam S Dwaraknath, and Kristin A Persson.
Chemistry of Materials.
|
|
|
On the successes and opportunities for discovery of metal oxide photoanodes for solar fuels generators.
Lan Zhou, Aniketa Shinde, Dan Guevarra, Joel A Haber, Kristin A Persson, Jeffrey B Neaton, and John M Gregoire.
ACS Energy Letters.
|
|
|
The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions.
Nathan T Hahn, Julian Self, Trevor J Seguin, Darren M Driscoll, Mark A Rodriguez, Mahalingam Balasubramanian, Kristin A Persson, and Kevin R Zavadil.
Journal of Materials Chemistry A 8(15).
|
|
|
Butyltin Keggin Ion with a Rare Four-Coordinate Ca Center.
Danielle C. Hutchison, Rebecca D. Stern, Lev N. Zakharov, Kristin A. Persson, and May Nyman.
Inorganic Chemistry 59(5).
|
|
February
|
Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications.
Julian Self, Nathan T. Hahn, Kara D. Fong, Scott A. McClary, Kevin R. Zavadil, and Kristin A. Persson.
The Journal of Physical Chemistry Letters.
|
|
|
Aromaticity as a Guide to Planarity in Conjugated Molecules and Polymers.
Brandon M. Wood, Alexander C. Forse, and Kristin A. Persson.
The Journal of Physical Chemistry C.
|
|
|
Tunable valleytronics with symmetry-retaining high polarization degree in SnSxSe1−x model system.
Shuren Lin, Zixuan Fang, Tingzheng Hou, Ting Wan Hsu, Chi H. So, Cher Yeoh, Roger Li, Yin Liu, Emory M. Chan, Yu-Lun Chueh, Bin Tang, Kristin Persson, and Jie Yao.
Applied Physics Letters 116(6).
|
|
|
propnet: A Knowledge Graph for Materials Science.
David Mrdjenovich, Matthew K. Horton, Joseph H. Montoya, Christian M. Legaspi, Shyam Dwaraknath, Vahe Tshitoyan, Anubhav Jain, and Kristin A. Persson.
Matter 2(2).
|
|
January
|
Combinatorial screening yields discovery of 29 metal oxide photoanodes for solar fuel generation.
Lan Zhou, Aniketa Shinde, Dan Guevarra, Matthias H. Richter, Helge S. Stein, Yu Wang, Paul F. Newhouse, Kristin A. Persson, and John M. Gregoire.
Journal of Materials Chemistry A 8(8).
|
|
|
Uncharted Waters: Super-Concentrated Electrolytes.
Oleg Borodin, Julian Self, Kristin A. Persson, Chunsheng Wang, and Kang Xu.
Joule 4(1).
|
|
|
From Waste-Heat Recovery to Refrigeration: Compositional Tuning of Magnetocaloric Mn1+xSb.
Joya A. Cooley, Matthew K. Horton, Emily E. Levin, Saul H. Lapidus, Kristin A. Persson, and Ram Seshadri.
Chemistry of Materials 32(3).
|
|
|
Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium.
Changfei He, Peter R. Christensen, Trevor J. Seguin, Eric A. Dailing, Brandon M. Wood, Rebecca K. Walde, Kristin A. Persson, Thomas P. Russell, and Brett A. Helms.
Angewandte Chemie International Edition 59(2).
|
|
|
Grain Boundary Properties of Elemental Metals.
Hui Zheng, Xiang-Guo Li, Richard Tran, Chi Chen, Matthew Horton, Donny Winston, Kristin Aslaug Persson, and Shyue Ping Ong.
Acta Materialia 186.
|
|
|
The Abinit project: Impact, environment and recent developments.
Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L. Marques, Alexandre Martin, Cyril Martins, Henrique P.C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. van Setten, Benoit Van, Matthieu J. Verstraete, Gilles Zérah, and Josef W. Zwanziger.
Computer Physics Communications 248.
|
|
|
The lithiation process and Li diffusion in amorphous SiO2 and Si from first-principles.
Eric Sivonxay, Muratahan Aykol, and Kristin A. Persson.
Electrochimica Acta 331.
|
2019
December
|
Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption.
Hui Wang, Xuefei Feng, Ying Chen, Yi-Sheng Liu, Kee Sung Han, Mingxia Zhou, Mark H. Engelhard, Vijayakumar Murugesan, Rajeev S. Assary, Tianbiao Leo Liu, Wesley Henderson, Zimin Nie, Meng Gu, Jie Xiao, Chongmin Wang, Kristin Persson, Donghai Mei, Ji-Guang Zhang, Karl T. Mueller, Jinghua Guo, Kevin Zavadil, Yuyan Shao, and Jun Liu.
ACS Energy Letters.
|
|
|
ChemEnv : A Fast and Robust Coordination Environment Identification Tool.
David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin Persson, Gian-Marco Rignanese, Xavier Gonze, and Geoffroy Hautier.
ChemRxiv.
|
|
November
|
Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes.
Julian Self, Kara Fong, and Kristin A. Persson.
ACS Energy Letters 4(12).
|
|
October
|
Efficient Pourbaix diagrams of many-element compounds.
Anjli M. Patel, Jens K. Nørskov, Kristin A. Persson, and Joseph H. Montoya.
Phys. Chem. Chem. Phys. 21(45).
|
|
|
Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry.
Julian Self, Kara Fong, Eric Logan, and Kristin Persson.
Journal of The Electrochemical Society 166.
|
|
September
|
Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature.
L. Weston, V. Tshitoyan, J. Dagdelen, O. Kononova, A. Trewartha, K. A. Persson, G. Ceder, and A. Jain.
Journal of Chemical Information and Modeling 59(9).
|
|
|
Alkyltin Keggin clusters as EUVL photoresist technology.
Rebecca D. Stern, Danielle C. Hutchison, Morgan R. Olsen, Lev N. Zakharov, May Nyman, and Kristin A. Persson.
Proceedings of International Conference on Extreme Ultraviolet Lithography 2019.
|
|
|
Combinatorial Tuning of Structural and Optoelectronic Properties in CuxZn1--xS.
Rachel Woods-Robinson, Yanbing Han, John S. Mangum, Celeste L. Melamed, Brian P. Gorman, Apurva Mehta, Kristin A. Persson, and Andriy Zakutayev.
Matter 1(4).
|
|
July
|
High-throughput computation and evaluation of raman spectra.
Qiaohao Liang, Shyam Dwaraknath, and Kristin A. Persson.
Scientific Data 6(1).
|
|
|
The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation.
Tingzheng Hou, Guang Yang, Nav Nidhi Rajput, Julian Self, Sang-Won Park, Jagjit Nanda, and Kristin A. Persson.
Nano Energy 64.
|
|
|
Unsupervised word embeddings capture latent knowledge from materials science literature.
Vahe Tshitoyan, John Dagdelen, Leigh Weston, Alexander Dunn, Ziqin Rong, Olga Kononova, Kristin A. Persson, Gerbrand Ceder, and Anubhav Jain.
Nature 571(7763).
|
|
|
Anisotropic work function of elemental crystals.
Richard Tran, Xiang-Guo Li, Joseph H. Montoya, Donald Winston, Kristin Aslaug Persson, and Shyue Ping Ong.
Surface Science 687.
|
|
|
High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds.
Yao Cai, Wei Xie, Yin Ting Teng, P. C. Harikesh, Biplab Ghosh, Patrick Huck, Kristin A. Persson, Nripan Mathews, Subodh G. Mhaisalkar, Matthew Sherburne, and Mark Asta.
Chemistry of Materials 31(15).
|
|
June
|
2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches.
Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong, Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, and Yuan Ping Feng.
Scientific Data 6(1).
|
|
|
Unraveling the Nanoscale Heterogeneity of Solid Electrolyte Interphase Using Tip-Enhanced Raman Spectroscopy.
Jagjit Nanda, Guang Yang, Tingzheng Hou, Dmitry N. Voylov, Xin Li, Rose E. Ruther, Michael Naguib, Kristin Persson, Gabriel M. Veith, and Alexei P. Sokolov.
Joule 3(8).
|
|
|
Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries.
Kara D. Fong, Julian Self, Kyle M. Diederichsen, Brandon M. Wood, Bryan D. McCloskey, and Kristin A. Persson.
ACS Central Science.
|
|
|
High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory.
Matthew Kristofer Horton, Joseph Harold Montoya, Miao Liu, and Kristin Aslaug Persson.
npj Computational Materials 5(1).
|
|
May
|
Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte.
Ka-Cheong Lau, Trevor J. Seguin, Emily V. Carino, Nathan T. Hahn, Justin G. Connell, Brian J. Ingram, Kristin A. Persson, Kevin R. Zavadil, and Chen Liao.
Journal of The Electrochemical Society 166(8).
|
|
April
|
Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery.
Ruoqian Lin, Enyuan Hu, Mingjie Liu, Yi Wang, Hao Cheng, Jinpeng Wu, Jin-Cheng Zheng, Qin Wu, Seongmin Bak, Xiao Tong, Rui Zhang, Wanli Yang, Kristin A. Persson, Xiqian Yu, Xiao-Qing Yang, and Huolin L. Xin.
Nature Communications 10(1).
|
|
|
Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles.
Trevor J. Seguin, Nathan T. Hahn, Kevin R. Zavadil, and Kristin A. Persson.
Frontiers in Chemistry 7.
|
|
March
|
Materials design of perovskite solid solutions for thermochemical applications.
Josua Vieten, Brendan Bulfin, Patrick Huck, Matthew Horton, Dorottya Guban, Liya Zhu, Youjun Lu, Kristin A. Persson, Martin Roeb, and Christian Sattler.
Energy Environ. Sci..
(Advance Article).
|
|
February
|
Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane.
Amity Andersen, Nav Nidhi Rajput, Kee Sung Han, Huilin Pan, Niranjan Govind, Kristin A. Persson, Karl T. Mueller, and Vijayakumar Murugesan.
Chemistry of Materials 31(7).
|
|
January
|
The existence and impact of persistent ferroelectric domains in MAPbI3.
Lauren M. Garten, David T. Moore, Sanjini U. Nanayakkara, Shyam Dwaraknath, Philip Schulz, Jake Wands, Angus Rockett, Brian Newell, Kristin A. Persson, Susan Trolier-McKinstry, and David S. Ginley.
Science Advances 5(1).
|
|
|
Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries.
Chuntian Cao, Iwnetim Iwnetu Abate, Eric Sivonxay, Badri Shyam, Chunjing Jia, Brian Moritz, Thomas P. Devereaux, Kristin A. Persson, Hans-Georg Steinrück, and Michael F. Toney.
Joule 3(3).
|
|
|
Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery.
Arunima K. Singh, Joseph H. Montoya, John M. Gregoire, and Kristin A. Persson.
Nature Communications 10(1).
|
2018
December
|
Active learning for accelerated design of layered materials.
Lindsay Bassman, Pankaj Rajak, Rajiv K. Kalia, Aiichiro Nakano, Fei Sha, Jifeng Sun, David J. Singh, Muratahan Aykol, Patrick Huck, Kristin Persson, and Priya Vashishta.
npj Computational Materials 4(1).
|
|
November
|
Garnet Electrolyte Surface Degradation and Recovery.
Lei Cheng, Miao Liu, Apurva Mehta, Huolin Xin, Feng Lin, Kristin Persson, Guoying Chen, Ethan J. Crumlin, and Marca Doeff.
ACS Applied Energy Materials 1(12).
|
|
|
Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection.
Yongwoo Shin, Wang Hay Kan, Muratahan Aykol, Joseph K. Papp, Bryan D. McCloskey, Guoying Chen, and Kristin A. Persson.
Nature Communications 9(1).
|
|
October
|
Rutile Alloys in the Mn–Sb–O System Stabilize Mn3+ To Enable Oxygen Evolution in Strong Acid.
Lan Zhou, Aniketa Shinde, Joseph H. Montoya, Arunima Singh, Sheraz Gul, Junko Yano, Yifan Ye, Ethan J. Crumlin, Matthias H. Richter, Jason K. Cooper, Helge S. Stein, Joel A. Haber, Kristin A. Persson, and John M. Gregoire.
ACS Catalysis 8(12).
|
|
|
Investigation of Solvent Type and Salt Addition in High Transference Number Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries.
Kyle M. Diederichsen, Kara D. Fong, Rickey C. Terrell, Kristin A. Persson, and Bryan D. McCloskey.
Macromolecules 51(21).
|
|
|
Assessing High-Throughput Descriptors for Prediction of Transparent Conductors.
Rachel Woods-Robinson, Danny Broberg, Alireza Faghaninia, Anubhav Jain, Shyam S. Dwaraknath, and Kristin A. Persson.
Chemistry of Materials 30(22).
|
|
|
Mechanical Properties and Chemical Reactivity of LixSiOy Thin Films.
Yun Xu, Caleb Stetson, Kevin Wood, Eric Sivonxay, Chunsheng Jiang, Glenn Teeter, Svitlana Pylypenko, Sang-Don Han, Kristin A. Persson, Anthony Burrell, and Andriy Zakutayev.
ACS Applied Materials & Interfaces 10(44).
|
|
September
|
Harnessing the Materials Project for machine-learning and accelerated discovery.
Weike Ye, Chi Chen, Shyam Dwaraknath, Anubhav Jain, Shyue Ping Ong, and Kristin A. Persson.
MRS Bulletin 43(9).
|
|
August
|
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools.
Anubhav Jain, Joseph Montoya, Shyam Dwaraknath, Nils E. R. Zimmermann, John Dagdelen, Matthew Horton, Patrick Huck, Donny Winston, Shreyas Cholia, Shyue Ping Ong, and Kristin Persson.
Chapter in Handbook of Materials Modeling.
|
|
July
|
Enhanced Stability of the Carba-closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design.
Nathan T. Hahn, Trevor J. Seguin, Ka-Cheong Lau, Chen Liao, Brian J. Ingram, Kristin A. Persson, and Kevin R. Zavadil.
Journal of the American Chemical Society 140(35).
PMID: 30059211.
|
|
|
High-throughput computational X-ray absorption spectroscopy.
Kiran Mathew, Chen Zheng, Donald Winston, Chi Chen, Alan Dozier, John J. Rehr, Shyue Ping Ong, and Kristin A. Persson.
Scientific Data 5.
|
|
|
Evaluation of thermodynamic equations of state across chemistry and structure in the materials project.
Katherine Latimer, Shyam Dwaraknath, Kiran Mathew, Donald Winston, and Kristin A. Persson.
npj Computational Materials 4(1).
|
|
|
Alkyltin clusters: the less symmetric Keggin isomers.
Danielle C. Hutchison, Rebecca D. Stern, Morgan R. Olsen, Lev N. Zakharov, Kristin A. Persson, and May Nyman.
Dalton Trans. 47(29).
|
|
|
Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal.
I. S. Winter, J. Montoya, K. A. Persson, and D. C. Chrzan.
Phys. Rev. Materials 2(7).
|
|
June
|
Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives.
Xiang Chen, Tingzheng Hou, Kristin A. Persson, and Qiang Zhang.
Materials Today 22.
|
|
May
|
High-throughput density-functional perturbation theory phonons for inorganic materials.
Guido Petretto, Shyam Dwaraknath, Henrique P.C., Donald Winston, Matteo Giantomassi, Michiel J. van Setten, Xavier Gonze, Kristin A. Persson, Geoffroy Hautier, and Gian-Marco Rignanese.
Scientific Data 5.
|
|
|
Matminer: An open source toolkit for materials data mining.
Logan Ward, Alexander Dunn, Alireza Faghaninia, Nils E.R. Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark Asta, Kristin A. Persson, G. Jeffrey Snyder, Ian Foster, and Anubhav Jain.
Computational Materials Science 152.
|
|
|
Accelerating the discovery of materials for clean energy in the era of smart automation.
Daniel P. Tabor, Loic M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam Dwaraknath, Muratahan Aykol, Carlos Ortiz, Hermann Tribukait, Carlos Amador-Bedolla, Christoph J. Brabec, Benji Maruyama, Kristin A. Persson, and Alan Aspuru-Guzik.
Nature Reviews Materials 3(5).
|
|
|
Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph.
Lauren M. Garten, Shyam Dwaraknath, Julian Walker, John S. Mangum, Paul F. Ndione, Yoonsang Park, Daniel A. Beaton, Venkatraman Gopalan, Brian P. Gorman, Laura T. Schelhas, Michael F. Toney, Susan Trolier‐McKinstry, Kristin A. Persson, and David S. Ginley.
Advanced Materials 30(25).
|
|
April
|
Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes---A Review.
Nav Nidhi Rajput, Trevor J. Seguin, Brandon M. Wood, Xiaohui Qu, and Kristin A. Persson.
Topics in Current Chemistry 376(3).
|
|
|
Thermodynamic limit for synthesis of metastable inorganic materials.
Muratahan Aykol, Shyam S. Dwaraknath, Wenhao Sun, and Kristin A. Persson.
Science Advances 4(4).
|
|
|
25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes.
Jian Zhi Hu, Nav Nidhi Rajput, Chuan Wan, Yuyan Shao, Xuchu Deng, Nicholas R. Jaegers, Mary Hu, Yingwen Chen, Yongwoo Shin, Joshua Monk, Zhong Chen, Zhaohai Qin, Karl Todd Mueller, Jun Liu, and Kristin A. Persson.
Nano Energy 46.
|
|
March
|
Automated generation and ensemble-learned matching of X-ray absorption spectra.
Chen Zheng, Kiran Mathew, Chi Chen, Yiming Chen, Hanmei Tang, Alan Dozier, Joshua J. Kas, Fernando D. Vila, John J. Rehr, Louis F. J. Piper, Kristin A. Persson, and Shyue Ping Ong.
npj Computational Materials 4(1).
|
|
|
Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures.
Lindsay Bassman, Pankaj Rajak, Rajiv K. Kalia, Aiichiro Nakano, Fei Sha, Muratahan Aykol, Patrick Huck, Kristin Persson, Jifeng Sun, David J. Singh, and Priya Vashishta.
MRS Advances 3(6-7).
|
|
February
|
The Interplay between Salt Association and the Dielectric Properties of Low Permittivity Electrolytes: The Case of LiPF6 and LiAsF6 in Dimethyl Carbonate.
Julian Self, Brandon M. Wood, Nav Nidhi Rajput, and Kristin A. Persson.
The Journal of Physical Chemistry C 122(4).
|
|
January
|
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.
Nils E. R. Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, and Kristin A. Persson.
The Journal of Physical Chemistry Letters 9(3).
|
|
|
Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum.
Muratahan Aykol and Kristin A. Persson.
ACS Applied Materials & Interfaces 10(3).
|
2017
November
|
Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode.
Paul F. Newhouse, Sebastian E. Reyes-Lillo, Guo Li, Lan Zhou, Aniketa Shinde, Dan Guevarra, Santosh K. Suram, Edwin Soedarmadji, Matthias H. Richter, Xiaohui Qu, Kristin Persson, Jeffrey B. Neaton, and John M. Gregoire.
Chemistry of Materials 29(23).
|
|
October
|
Electrochemical Stability of Metastable Materials.
Arunima K. Singh, Lan Zhou, Aniketa Shinde, Santosh K. Suram, Joseph H. Montoya, Donald Winston, John M. Gregoire, and Kristin A. Persson.
Chemistry of Materials 29(23).
|
|
|
Non-encapsulation approach for high-performance Li--S batteries through controlled nucleation and growth.
Huilin Pan, Junzheng Chen, Ruiguo Cao, Vijay Murugesan, Nav Nidhi Rajput, Kee Sung Han, Kristin Persson, Luis Estevez, Mark H. Engelhard, Ji-Guang Zhang, Karl T. Mueller, Yi Cui, Yuyan Shao, and Jun Liu.
Nature Energy 2(10).
|
|
|
Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries.
Kee Sung Han, Junzheng Chen, Ruiguo Cao, Nav Nidhi Rajput, Vijayakumar Murugesan, Lili Shi, Huilin Pan, Ji-Guang Zhang, Jun Liu, Kristin A. Persson, and Karl T. Mueller.
Chemistry of Materials 29(21).
|
|
September
|
Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments.
Aniketa Shinde, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire.
ACS Energy Letters 2(10).
|
|
August
|
Computational prediction of new auxetic materials.
John Dagdelen, Joseph Montoya, Maarten de Jong, and Kristin Persson.
Nature Communications 8(1).
|
|
|
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows.
Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, and Anubhav Jain.
Computational Materials Science 139.
|
|
July
|
Computational Design of New Magnesium Electrolytes with Improved Properties.
Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A. Persson.
The Journal of Physical Chemistry C 121(30).
|
|
June
|
Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.
Ziqin Rong, Penghao Xiao, Miao Liu, Wenxuan Huang, Daniel C. Hannah, William Scullin, Kristin A. Persson, and Gerbrand Ceder.
Chem. Commun. 53(57).
|
|
|
Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments.
Lindsay A. Wills, Xiaohui Qu, I-Ya Chang, Thomas J. L. Mustard, Douglas A. Keszler, Kristin A. Persson, and Paul Ha-Yeon Cheong.
Nature Communications 8.
|
|
April
|
Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries.
Ashleigh L. Ward, Sean E. Doris, Longjun Li, Mark A. Hughes, Xiaohui Qu, Kristin A. Persson, and Brett A. Helms.
ACS Central Science 3(5).
|
|
March
|
Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions.
Nav Nidhi Rajput, Vijayakumar Murugesan, Yongwoo Shin, Kee Sung Han, Kah Chun Lau, Junzheng Chen, Jun Liu, Larry A. Curtiss, Karl T. Mueller, and Kristin A. Persson.
Chemistry of Materials 29(8).
|
|
|
A high-throughput framework for determining adsorption energies on solid surfaces.
Joseph H. Montoya and Kristin A. Persson.
npj Computational Materials 3(1).
|
|
|
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies.
M. L. Green, C. L. Choi, J. R. Hattrick-Simpers, A. M. Joshi, I. Takeuchi, S. C. Barron, E. Campo, T. Chiang, S. Empedocles, J. M. Gregoire, A. G. Kusne, J. Martin, A. Mehta, K. Persson, Z. Trautt, J. Van Duren, and A. Zakutayev.
Applied Physics Reviews 4(1).
|
|
|
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.
Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton.
Proceedings of the National Academy of Sciences 114(12).
|
|
February
|
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges.
Pieremanuele Canepa, Gopalakrishnan Sai, Daniel C. Hannah, Rahul Malik, Miao Liu, Kevin G. Gallagher, Kristin A. Persson, and Gerbrand Ceder.
Chemical Reviews 117(5).
|
|
|
Effective mass and Fermi surface complexity factor from ab initio band structure calculations.
Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder.
npj Computational Materials 3(1).
|
|
January
|
Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites.
Tanghong Yi, Wei Chen, Lei Cheng, Ryan D. Bayliss, Feng Lin, Michael R. Plews, Dennis Nordlund, Marca M. Doeff, Kristin A. Persson, and Jordi Cabana.
Chemistry of Materials 29(4).
|
|
|
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.
Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz.
Scientific Data 4.
|
2016
December
|
Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning.
Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A. Persson, Mark Asta, Andrew Canning, and Maciej Haranczyk.
npj Computational Materials 2(1).
|
|
November
|
Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis(trifluoromethane sulfonyl)imide in diglyme.
Niya Sa, Nav Nidhi Rajput, Hao Wang, Baris Key, Magali Ferrandon, Venkat Srinivasan, Kristin A. Persson, Anthony K. Burrell, and John T. Vaughey.
RSC Adv. 6(114).
|
|
|
Preferential Solvation of an Asymmetric Redox Molecule.
Kee Sung Han, Nav Nidhi Rajput, M. Vijayakumar, Xiaoliang Wei, Wei Wang, Jianzhi Hu, Kristin A. Persson, and Karl T. Mueller.
The Journal of Physical Chemistry C 120(49).
|
|
|
The thermodynamic scale of inorganic crystalline metastability.
Wenhao Sun, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson, and Gerbrand Ceder.
Science Advances 2(11).
|
|
October
|
Evaluation of sulfur spinel compounds for multivalent battery cathode applications.
Miao Liu, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A. Persson.
Energy Environ. Sci. 9(10).
|
|
|
"Rocking-Chair"-Type Metal Hybrid Supercapacitors.
Hyun Deog Yoo, Sang-Don Han, Ryan D. Bayliss, Andrew A. Gewirth, Bostjan Genorio, Nav Nidhi Rajput, Kristin A. Persson, Anthony K. Burrell, and Jordi Cabana.
ACS Applied Materials & Interfaces 8(45).
|
|
|
A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds.
Maarten de Jong, Wei Chen, Randy Notestine, Kristin Persson, Gerbrand Ceder, Anubhav Jain, Mark Asta, and Anthony Gamst.
Scientific Reports 6.
|
|
September
|
Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration.
Yongwoo Shin and Kristin A. Persson.
ACS Applied Materials & Interfaces 8(38).
|
|
|
Surface energies of elemental crystals.
Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, and Shyue Ping Ong.
Scientific Data 3.
|
|
August
|
Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.
Xiaohui Qu and Kristin A. Persson.
Journal of Chemical Theory and Computation 12(9).
|
|
July
|
Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes.
Francesca M. Toma, Jason K. Cooper, Viktoria Kunzelmann, Matthew T. McDowell, Jie Yu, David M. Larson, Nicholas J. Borys, Christine Abelyan, Jeffrey W. Beeman, Kin Man Yu, Jinhui Yang, Le Chen, Matthew R. Shaner, Joshua Spurgeon, Frances A. Houle, Kristin A. Persson, and Ian D. Sharp.
Nat Commun 7.
|
|
May
|
User Applications Driven by the Community Contribution Framework MPContribs in the Materials Project.
P. Huck, D. Gunter, S. Cholia, D. Winston, A. T. N'Diaye, and K. Persson.
Concurr. Comput. : Pract. Exper. 28(7).
|
|
|
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment.
Wei Chen, Jan-Hendrik Pohls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark Asta, G. Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin Persson, and Anubhav Jain.
J. Mater. Chem. C 4(20).
|
|
|
Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors.
Promit Ray, Sebastian Dohm, Tamara Husch, Christoph Schütter, Kristin A. Persson, Andrea Balducci, Barbara Kirchner, and Martin Korth.
The Journal of Physical Chemistry C 120(23).
|
|
|
Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection.
Hong Ding, Shyam S. Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A. Persson.
ACS Applied Materials & Interfaces 8(20).
|
|
|
A High Capacity Thiospinel Cathode for Mg Batteries.
Xiaoqi Sun, Patrick Bonnick, Victor Duffort, Miao Liu, Ziqin Rong, Kristin A. Persson, Gerbrand Ceder, and Linda F. Nazar.
Energy Environ. Sci. 9(7).
|
|
|
Strain-Mediated Interfacial Dynamics During Au-PbS Core-Shell Nanostructure Formation.
Kai-Yang Niu, Miao Liu, Kristin A. Persson, Yu Han, and Haimei Zheng.
ACS Nano 10(6).
|
|
|
Materials science with large-scale data and informatics: Unlocking new opportunities.
Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig.
MRS Bulletin 41(05).
|
|
|
Is alpha-V2O5 a cathode material for Mg insertion batteries?.
Niya Sa, Hao Wang, Danielle L. Proffit, Albert L. Lipson, Baris Key, Miao Liu, Zhenxing Feng, Timothy T. Fister, Yang Ren, Cheng-Jun Sun, John T. Vaughey, Paul A. Fenter, Kristin A. Persson, and Anthony K. Burrell.
Journal of Power Sources 323.
|
|
April
|
Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material.
Yongwoo Shin, Hong Ding, and Kristin A. Persson.
Chemistry of Materials 28(7).
|
|
|
Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture.
Matthew T. Dunstan, Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin A. Persson, Stuart A. Scott, John S. Dennis, and Clare P. Grey.
Energy Environ. Sci. 9(4).
|
|
|
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships.
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, and Kristin Persson.
Journal of Materials Research 31(8).
|
|
March
|
Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation.
Lan Zhou, Qimin Yan, Jie Yu, Ryan J. R. Jones, Natalie Becerra-Stasiewicz, Santosh K. Suram, Aniketa Shinde, Dan Guevarra, Jeffrey B. Neaton, Kristin A. Persson, and John M. Gregoire.
Phys. Chem. Chem. Phys. 18(14).
|
|
|
Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index.
Ioannis Petousis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz.
Phys. Rev. B 93(11).
|
|
|
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases.
Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder.
APL Mater. 4(5).
|
|
February
|
Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes.
Sang-Don Han, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S. Ferrandon, Chen Liao, Kristin A. Persson, and Anthony K. Burrell.
ACS Applied Materials & Interfaces 8(5).
|
|
|
YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure.
Umut Aydemir, Jan-Hendrik Pohls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M. Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark Asta, Gerbrand Ceder, Mary Anne White, Kristin Persson, Anubhav Jain, and G. Jeffrey Snyder.
J. Mater. Chem. A 4(7).
|
|
January
|
Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates.
Yanping Liu, Kyle Tom, Xi Wang, Chunming Huang, Hongtao Yuan, Hong Ding, Changhyun Ko, Joonki Suh, Lawrence Pan, Kristin A. Persson, and Jie Yao.
Nano Letters 16(1).
|
|
|
Identifying different stacking sequences in few-layer CVD-grown MoS2 by low-energy atomic-resolution scanning transmission electron microscopy.
Aiming Yan, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin Persson, and Alex Zettl.
Phys. Rev. B 93(4).
|
|
|
Computational predictions of energy materials using density functional theory.
Anubhav Jain, Yongwoo Shin, and Kristin A. Persson.
Nature Reviews Materials 1.
|
|
|
Three-Dimensional Growth of Li2S in Lithium–Sulfur Batteries Promoted by a Redox Mediator.
Laura C. H. Gerber, Peter D. Frischmann, Frank Y. Fan, Sean E. Doris, Xiaohui Qu, Angelique M. Scheuermann, Kristin Persson, Yet-Ming Chiang, and Brett A. Helms.
Nano Letters 16(1).
|
2015
December
|
FireWorks: a dynamic workflow system designed for high-throughput applications.
Anubhav Jain, Shyue Ping Ong, Wei Chen, Bharat Medasani, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A. Persson.
Concurrency and Computation: Practice and Experience 27(17).
|
|
November
|
Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening.
Hong Zhu, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pohls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark Asta, G. Jeffrey Snyder, Kristin Persson, and Gerbrand Ceder.
J. Mater. Chem. C 3(40).
|
|
October
|
Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries.
Peter D. Frischmann, Laura C. H. Gerber, Sean E. Doris, Erica Y. Tsai, Frank Y. Fan, Xiaohui Qu, Anubhav Jain, Kristin A. Persson, Yet-Ming Chiang, and Brett A. Helms.
Chemistry of Materials 27(19).
|
|
|
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries.
Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D. Richards, Gopalakrishnan Sai Gautam, Larry A. Curtiss, Kristin A. Persson, and Gerbrand Ceder.
Energy Environ. Sci. 8(12).
|
|
September
|
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures.
Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Gopalakrishnan Sai, Miao Liu, Anubhav Jain, Kristin Persson, and Gerbrand Ceder.
Chemistry of Materials 27(17).
|
|
|
A database to enable discovery and design of piezoelectric materials.
Maarten de Jong, Wei Chen, Henry Geerlings, Mark Asta, and Kristin Aslaug Persson.
Scientific Data 2.
|
|
August
|
Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted Li7La3Zr2O12 Solid Electrolytes.
Lei Cheng, Cheng Hao Wu, Angelique Jarry, Wei Chen, Yifan Ye, Junfa Zhu, Robert Kostecki, Kristin Persson, Jinghua Guo, Miquel Salmeron, Guoying Chen, and Marca Doeff.
ACS Applied Materials & Interfaces 7(32).
|
|
|
A Community Contribution Framework for Sharing Materials Data with Materials Project.
P. Huck, A. Jain, D. Gunter, D. Winston, and K. Persson.
e-Science (e-Science), 2015 IEEE 11th International Conference on.
|
|
July
|
First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5.
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin Persson, and Gerbrand Ceder.
Chem. Commun. 51(71).
|
|
June
|
The Electrolyte Genome project: A big data approach in battery materials discovery.
Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, and Kristin A. Persson.
Computational Materials Science 103(0).
|
|
May
|
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes.
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Rahul Malik, Saivenkataraman Jayaraman, Ziqin Rong, Kevin R. Zavadil, Kristin Persson, and Gerbrand Ceder.
Chemistry of Materials 27(9).
|
|
April
|
Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting.
Qimin Yan, Guo Li, Paul F. Newhouse, Jie Yu, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton.
Advanced Energy Materials.
|
|
March
|
The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics.
Nav Nidhi Rajput, Xiaohui Qu, Niya Sa, Anthony K. Burrell, and Kristin A. Persson.
Journal of the American Chemical Society 137(9).
|
|
|
Nucleation of metastable aragonite CaCO3 in seawater.
Wenhao Sun, Saivenkataraman Jayaraman, Wei Chen, Kristin A. Persson, and Gerbrand Ceder.
Proceedings of the National Academy of Sciences 112(11).
|
|
|
PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds.
Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, and Mark Asta.
Computer Physics Communications.
|
|
|
Charting the complete elastic properties of inorganic crystalline compounds.
Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna, Sybrand van Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, and Mark Asta.
Scientific Data 2.
|
|
|
Nanocomposite polymer electrolyte for rechargeable magnesium batteries.
Yuyan Shao, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R. Zavadil, Jie Xiao, Chongmin Wang, Wesley A. Henderson, Ji-Guang Zhang, Yong Wang, Karl T. Mueller, Kristin Persson, and Jun Liu.
Nano Energy 12.
|
|
|
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations.
Miao Liu, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A. Persson.
Energy Environ. Sci. 8(3).
|
|
February
|
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles.
Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A. Persson.
Computational Materials Science 97(0).
|
|
January
|
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening.
Lei Cheng, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, and Larry A. Curtiss.
The Journal of Physical Chemistry Letters 6(2).
|
|
|
Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes.
Lei Cheng, Wei Chen, Martin Kunz, Kristin Aslaug Persson, Nobumichi Tamura, Guoying Chen, and Marca Maryse Doeff.
ACS Applied Materials & Interfaces 7(3).
|
|
|
First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst.
Jie Yu, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B. Neaton, and Kristin A. Persson.
Chem. Commun. 51(14).
|
|
|
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations.
Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen.
Advanced Energy Materials 5(2).
|
2014
October
|
Solvation structure and energetics of electrolytes for multivalent energy storage.
Saul H. Lapidus, Nav Nidhi Rajput, Xiaohui Qu, Karena W. Chapman, Kristin A. Persson, and Peter J. Chupas.
Phys. Chem. Chem. Phys. 16(40).
|
|
|
Structural and Chemical Evolution of the Layered Li-Excess LixMnO3 as a Function of Li Content from First-Principles Calculations.
Eunseok Lee and Kristin A. Persson.
Advanced Energy Materials 4(15).
|
|
September
|
Diffusional motion of redox centers in carbonate electrolytes.
Kee Sung Han, Nav Nidhi Rajput, Xiaoliang Wei, Wei Wang, Jian Zhi Hu, Kristin A. Persson, and Karl T. Mueller.
The Journal of Chemical Physics 141(10).
|
|
|
The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes.
Lei Cheng, Ethan J. Crumlin, Wei Chen, Ruimin Qiao, Huaming Hou, Simon Franz, Vassilia Zorba, Richard Russo, Robert Kostecki, Zhi Liu, Kristin Persson, Wanli Yang, Jordi Cabana, Thomas Richardson, Guoying Chen, and Marca Doeff.
Phys. Chem. Chem. Phys. 16(34).
|
|
August
|
Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries.
Jung-Hyun Kim, Ashfia Huq, Miaofang Chi, Nicholas P.W. Pieczonka, Eunseok Lee, Craig A. Bridges, Misle M. Tessema, Arumugam Manthiram, Kristin A. Persson, and Bob R. Powell.
Chemistry of Materials 26(15).
|
|
June
|
Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy.
Ruimin Qiao, Ivan T. Lucas, Altaf Karim, Jaroslaw Syzdek, Xiaosong Liu, Wei Chen, Kristin Persson, Robert Kostecki, and Wanli Yang.
Advanced Materials Interfaces 1(3).
|
2013
December
|
The Stuff of Dreams.
Gerbrand Ceder and Kristin Persson.
Scientific American 309(6).
|
|
October
|
First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4.
Eunseok Lee and Kristin A Persson.
Nanotechnology 24(42).
|
|
July
|
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation.
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson.
APL Materials 1(1).
|
|
|
Solid-Solution Li Intercalation as a Function of Cation Order/Disorder in the High-Voltage LixNi0.5Mn1.5O4 Spinel.
Eunseok Lee and Kristin A. Persson.
Chemistry of Materials 25(14).
|
|
April
|
Surface Defects: Possible Source of Room Temperature Ferromagnetism in Co-Doped ZnO Nanorods.
Nadeem Tahir, Altaf Karim, Kristin A. Persson, Syed Tajammul Hussain, Alejandro G. Cruz, Muhammad Usman, Muhammad Naeem, Ruimin Qiao, Wanli Yang, Yi-De Chuang, and Zahid Hussain.
The Journal of Physical Chemistry C 117(17).
|
|
February
|
Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations.
Altaf Karim, Sonia Fosse, and Kristin A. Persson.
Phys. Rev. B 87(7).
|
|
|
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis.
Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, and Gerbrand Ceder.
Computational Materials Science 68(0).
|
|
January
|
First principles high throughput screening of oxynitrides for water-splitting photocatalysts.
Yabi Wu, Predrag Lazic, Geoffroy Hautier, Kristin Persson, and Gerbrand Ceder.
Energy Environ. Sci. 6(1).
|
2012
November
|
Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project.
D. Gunter, S. Cholia, A. Jain, M. Kocher, K. Persson, L. Ramakrishnan, Shyue Ping Ong, and G. Ceder.
High Performance Computing, Networking, Storage and Analysis (SCC), 2012 SC Companion.
|
|
September
|
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles.
Eunseok Lee and Kristin A. Persson.
Nano Letters 12(9).
|
|
June
|
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states.
Kristin A. Persson, Bryn Waldwick, Predrag Lazic, and Gerbrand Ceder.
Phys. Rev. B 85(23).
|
|
|
Lattice instabilities in metallic elements.
Göran Grimvall, Blanka Magyari-Köpe, Vidvuds Ozoliņš, and Kristin A. Persson.
Rev. Mod. Phys. 84(2).
|
|
March
|
Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4.
Eunseok Lee and Kristin A. Persson.
Energy Environ. Sci. 5(3).
|
2011
July
|
Formation enthalpies by mixing GGA and GGA + U calculations.
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder.
Phys. Rev. B 84(4).
|
|
June
|
A high-throughput infrastructure for density functional theory calculations.
Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder.
Computational Materials Science 50(8).
|
2010
September
|
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations.
Kristin Persson, Yoyo Hinuma, Ying Shirley Meng, Anton Van Ven, and Gerbrand Ceder.
Phys. Rev. B 82(12).
|
|
April
|
Lithium Diffusion in Graphitic Carbon.
Kristin Persson, Vijay A. Sethuraman, Laurence J. Hardwick, Yoyo Hinuma, Ying Shirley Meng, Anton van Ven, Venkat Srinivasan, Robert Kostecki, and Gerbrand Ceder.
The Journal of Physical Chemistry Letters 1(8).
|
|
January
|
Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments.
Lei Tang, Byungchan Han, Kristin Persson, Cody Friesen, Ting He, Karl Sieradzki, and Gerbrand Ceder.
Journal of the American Chemical Society 132(2).
|
2009
July
|
First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium.
Robert E Doe, Kristin A Persson, Geoffroy Hautier, and Gerbrand Ceder.
Electrochemical and Solid-State Letters 12(7).
|
2008
September
|
Structural, magnetic, and optical properties of BiFeO3 and Bi2FeMnO6 epitaxial thin films: An experimental and first-principles study.
Lei Bi, Alexander R. Taussig, Hyun-Suk Kim, Lei Wang, Gerald F. Dionne, D. Bono, K. Persson, Gerbrand Ceder, and C. A. Ross.
Phys. Rev. B 78(10).
|
|
August
|
First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium.
Robert E. Doe, Kristin A. Persson, Y. Shirley Meng, and Gerbrand Ceder.
Chemistry of Materials 20(16).
|
|
|
Electrochemical Control of the Magnetic Moment of CrO2.
V. Sivakumar, C. A. Ross, N. Yabuuchi, Y. Shao-Horn, K. Persson, and G. Ceder.
Journal of The Electrochemical Society 155(8).
|
|
April
|
Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3.
A. Predith, G. Ceder, C. Wolverton, K. Persson, and T. Mueller.
Phys. Rev. B 77(14).
|
|
January
|
Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1-x,Fex)SiO3.
Amelia Bengtson, Kristin Persson, and Dane Morgan.
Earth and Planetary Science Letters 265(3-4).
|
2007
October
|
Computational and Experimental Investigation of the Transformation of V2O5 Under Pressure.
J. M. Gallardo-Amores, N. Biskup, U. Amador, K. Persson, G. Ceder, E. Moràn, and M. E. Arroyo Dompablo.
Chemistry of Materials 19(22).
|
2006
August
|
Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system.
Kristin Persson, Amelia Bengtson, Gerbrand Ceder, and Dane Morgan.
Geophysical Research Letters 33(16).
|
|
March
|
Spin transitions in the FexMn1-xS2 system.
Kristin Persson, Gerbrand Ceder, and Dane Morgan.
Phys. Rev. B 73(11).
|
2003
September
|
Predicting Crystal Structures with Data Mining of Quantum Calculations.
Stefano Curtarolo, Dane Morgan, Kristin Persson, John Rodgers, and Gerbrand Ceder.
Phys. Rev. Lett. 91(13).
|
2000
December
|
Lattice dynamics and thermodynamic properties of the β-Sn phase in Si.
Mathias Ekman, Kristin Persson, and Göran Grimvall.
Phys. Rev. B 62(22).
|
|
May
|
Phonon instabilities in bcc Sc, Ti, La, and Hf.
Kristin Persson, Mathias Ekman, and Vidvuds Ozoliņš.
Phys. Rev. B 61(17).
|
|
April
|
Phase diagram and lattice instability in tungsten-rhenium alloys.
M. Ekman, K. Persson, and G. Grimvall.
Journal of Nuclear Materials 278(2-3).
|
1999
October
|
Dynamical and thermodynamical instabilities in the disordered RexW1-x system.
Kristin Persson, Mathias Ekman, and Göran Grimvall.
Phys. Rev. B 60(14).
|
1998
September
|
Ab initio study of the martensitic bcc-hcp transformation in iron.
Mathias Ekman, Babak Sadigh, Kristin Einarsdotter, and Peter Blaha.
Phys. Rev. B 58(9).
|
1997
September
|
Phonon Instabilities in fcc and bcc Tungsten.
K. Einarsdotter, B. Sadigh, G. Grimvall, and V. Ozoliņš.
Phys. Rev. Lett. 79(11).
|
