Kristin A. Persson

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All published works

Action	Title	Year	Authors
+ PDF Chat	The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability	2024	Ronald L. Kam Luca Binci Aaron D. Kaplan Kristin A. Persson Nicola Marzari Gerbrand Ceder
+ PDF Chat	Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks	2024	Alin M. Elena P.S. Kamath Théo Jaffrelot Inizan Andrew Rosen Federica Zanca Kristin A. Persson
+ PDF Chat	Voltage Mining for (De)lithiation-stabilized Cathodes and a Machine Learning Model for Li-ion Cathode Voltage	2024	Haoming Howard Li Qian Chen Gerbrand Ceder Kristin A. Persson
+ PDF Chat	ReactCA: A Cellular Automaton for Predicting Phase Evolution in Solid-State Reactions	2024	Max C. Gallant Matthew J. McDermott Bryant Li Kristin A. Persson
+ PDF Chat	Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning	2024	Bowen Deng Yunyoung Choi Peichen Zhong Janosh Riebesell Shashwat Anand Zhuohan Li KyuJung Jun Kristin A. Persson Gerbrand Ceder
+ PDF Chat	Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange	2024	Matthew L. Evans J. Bergsma Andrius Merkys Casper Welzel Andersen Oskar B. Andersson Daniel Beltrán Evgeny Blokhin Tara M. Boland Rubén Castañeda Balderas Kamal Choudhary
+ PDF Chat	The ab initio amorphous materials database: Empowering machine learning to decode diffusivity	2024	Hui Zheng Eric Sivonxay Max C. Gallant Ziyao Luo Matthew J. McDermott Patrick Huck Kristin A. Persson
+	A foundation model for atomistic materials chemistry	2024	Ilyes Batatia Philipp Benner Yuan Chiang Alin M. Elena Dávid Péter Kovács Janosh Riebesell Xavier R. Advincula Mark Asta William J. Baldwin Noam Bernstein
+	Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials	2023	Matthew J. McDermott Brennan C. McBride C. Regier Gia Thinh Tran Yu Chen Adam A. Corrao Max C. Gallant Gabrielle E. Kamm Christopher J. Bartel Karena W. Chapman
+	Designing transparent conductors using forbidden optical transitions	2023	Rachel Woods‐Robinson Yihuang Xiong Jimmy‐Xuan Shen Nicholas Winner Matthew K. Horton Mark Asta Alex M. Ganose Geoffroy Hautier Kristin A. Persson
+ PDF Chat	A method to computationally screen for tunable properties of crystalline alloys	2023	Rachel Woods‐Robinson Matthew K. Horton Kristin A. Persson
+ PDF Chat	Topological graph-based analysis of solid-state ion migration	2023	Jimmy‐Xuan Shen Haoming Howard Li Ann Rutt Matthew K. Horton Kristin A. Persson
+ PDF Chat	Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry	2023	James R. Neilson Matthew J. McDermott Kristin A. Persson
+ PDF Chat	COVIDScholar: An automated COVID-19 research aggregation and analysis platform	2023	John Dagdelen Amalie Trewartha Haoyan Huo Yuxing Fei Tanjin He Kevin Cruse Zheren Wang Akshay Subramanian Benjamin Justus Gerbrand Ceder
+	Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms	2023	Matthew Horton Jimmy‐Xuan Shen Jordan Burns Orion Cohen François Chabbey Alex M. Ganose Rishabh D. Guha Patrick Huck Hamming Howard Li Matthew J. McDermott
+	Modernist Materials Synthesis: Finding Thermodynamic Shortcuts with Hyperdimensional Chemistry	2023	James R. Neilson Matthew J. McDermott Kristin A. Persson
+	Designing transparent conductors using forbidden optical transitions	2023	Rachel Woods‐Robinson Yihuang Xiong Jimmy‐Xuan Shen Nicholas Winner Matthew K. Horton Mark Asta Alex M. Ganose Geoffroy Hautier Kristin A. Persson
+	Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3	2023	Nicholas Walker John Dagdelen Kevin Cruse Sang‐Hoon Lee Samuel Gleason Alexander Dunn Gerbrand Ceder A. Paul Alivisatos Kristin A. Persson Anubhav Jain
+	A universal equivariant graph neural network for the elasticity tensors of any crystal system	2023	Mingjian Wen Matthew K. Horton Jason M. Munro Patrick Huck Kristin A. Persson
+	Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials	2023	Matthew J. McDermott Brennan C. McBride C. Regier Gia Thinh Tran Yu Chen Adam A. Corrao Max C. Gallant Gabrielle E. Kamm Christopher J. Bartel Karena W. Chapman
+	Matbench Discovery -- An evaluation framework for machine learning crystal stability prediction	2023	Janosh Riebesell Rhys E. A. Goodall Anubhav Jain Philipp Benner Kristin A. Persson Alpha A. Lee
+	Magnetism and magnetocaloric properties of Co$_{1-x}$Mn$_x$Cr$_2$O$_4$	2023	Joya A. Cooley Gregor Dairaghi Guy C. Moore Matthew K. Horton Emily C. Schueller Kristin A. Persson Ram Seshadri
+	SpinPSO: An agent-based optimization workflow for identifying global noncollinear magnetic ground-states from first-principles	2023	Guy C. Moore Matthew K. Horton Kristin A. Persson
+	Realistic non-collinear ground states of solids with source-free exchange correlation functional	2023	Guy C. Moore Matthew K. Horton Aaron D. Kaplan Sinéad M. Griffin Kristin A. Persson
+	Mechanistically-guided materials chemistry: synthesis of new ternary nitrides, CaZrN$_2$ and CaHfN$_2$	2023	Christopher L. Rom Andrew C. 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
+	Persistent anisotropy of the spin cycloid in BiFeO3 through ferroelectric switching	2023	Peter Meisenheimer Guy D. Moore Shiyu Zhou Hongrui Zhang Xiaoxi Huang Sajid Husain Xianzhe Chen Lane W. Martin Kristin A. Persson Sinéad M. Griffin
+ PDF Chat	A representation-independent electronic charge density database for crystalline materials	2022	Jimmy‐Xuan Shen Jason M. Munro Matthew K. Horton Patrick Huck Shyam Dwaraknath Kristin A. Persson
+ PDF Chat	Expanding the Materials Search Space for Multivalent Cathodes	2022	Ann Rutt Kristin A. Persson
+ PDF Chat	Solvation Effects on the Dielectric Constant of 1 M <scp>LiPF6</scp> in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7	2022	Julian Self Nathan Hahn Kristin A. Persson
+ PDF Chat	Role of disorder in the synthesis of metastable zinc zirconium nitrides	2022	Rachel Woods‐Robinson Vladan Stevanović Stephan Lany Karen N. Heinselman Matthew K. Horton Kristin A. Persson Andriy Zakutayev
+	High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism	2022	Guy C. Moore Matthew K. Horton Alex M. Ganose Martin Siron Kristin A. Persson
+	Expanding the Materials Search Space for Multivalent Cathodes	2022	Ann Rutt Jimmy‐Xuan Shen Matthew Horton Ji-Yoon Kim Y. S. Lin Kristin A. Persson
+	A method to computationally screen for tunable properties of crystalline alloys	2022	Rachel Woods‐Robinson Matthew K. Horton Kristin A. Persson
+	Topological Graph-based Analysis of Solid-State Ion Migration	2022	Jimmy‐Xuan Shen Haoming Howard Li Ann Rutt Matthew K. Horton Kristin A. Persson
+	Inferring global dynamics from local structure in liquid electrolytes	2022	Penelope Jones Kara D. Fong Kristin A. Persson Alpha A. Lee
+	High-throughput optical absorption spectra for inorganic semiconductors	2022	Ruoxi Yang Matthew K. Horton Jason M. Munro Kristin A. Persson
+	A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space	2022	David Mrdjenovich Kristin A. Persson
+	Structured information extraction from complex scientific text with fine-tuned large language models	2022	Alexander Dunn John Dagdelen Nicholas Walker Sang‐Hoon Lee Andrew Rosen Gerbrand Ceder Kristin A. Persson Anubhav Jain
+	Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films.	2021	Evan Sheridan Thomas F. Harrelson Eric Sivonxay Kristin A. Persson M. Virginia P. Altoé Irfan Siddiqi D. Frank Ogletree David Santiago Sinéad M. Griffin
+ PDF Chat	Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films	2021	Evan Sheridan Thomas F. Harrelson Eric Sivonxay Kristin A. Persson M. Virginia P. Altoé Irfan Siddiqi D. Frank Ogletree David Santiago Sinéad M. Griffin
+ PDF Chat	Full spectrum optical constant interface to the Materials Project	2021	J. J. Kas Fernando D. Vila C. D. Pemmaraju Micah P. Prange Kristin A. Persson Ruoxi Yang J. J. Rehr
+	Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space	2021	Paul K. Todd Matthew J. McDermott Christopher L. Rom Adam A. Corrao Jonathan J. Denney Shyam Dwaraknath Peter G. Khalifah Kristin A. Persson James R. Neilson
+ PDF Chat	OPTIMADE, an API for exchanging materials data	2021	Casper Welzel Andersen Rickard Armiento Evgeny Blokhin G. J. Conduit Shyam Dwaraknath Matthew L. Evans Ádám Fekete Abhijith Gopakumar S. Gražulis Andrius Merkys
+ PDF Chat	Efficient calculation of carrier scattering rates from first principles	2021	Alex M. Ganose Junsoo Park Alireza Faghaninia Rachel Woods‐Robinson Kristin A. Persson Anubhav Jain
+	Selectivity in materials synthesis via local chemical potentials in hyperdimensional phase space	2021	Paul K. Todd Matthew J. McDermott Christopher L. Rom Adam A. Corrao Jonathan J. Denney Shyam Dwaraknath Peter G. Khalifah Kristin A. Persson James R. Neilson
+	Selectivity in yttrium manganese oxide synthesis via local chemical potentials in hyperdimensional phase space	2021	Paul K. Todd Matthew J. McDermott Christopher L. Rom Adam A. Corrao Jonathan J. Denney Shyam Dwaraknath Peter G. Khalifah Kristin A. Persson James R. Neilson
+	Comparison of the Tetrahedron Method to Smearing Methods for the Electronic Density of States	2021	Michael Y. Toriyama Alex M. Ganose M. Dylla Shashwat Anand J. Park Madison K. Brod J. Munro Kristin A. Persson Anubhav Jain G. Jeffrey Snyder
+	A representation-independent electronic charge density database for crystalline materials	2021	Jimmy‐Xuan Shen Jason M. Munro Matthew K. Horton Patrick Huck Shyam Dwaraknath Kristin A. Persson
+	Full spectrum optical constant interface to the Materials Project	2021	J. J. Kas Fernando D. Vila C. D. Pemmaraju Micah P. Prange Kristin A. Persson Runling Yang J. J. Rehr
+	Selectivity in yttrium manganese oxide synthesis via local chemical potentials in hyperdimensional phase space	2021	Paul K. Todd Matthew J. McDermott Christopher L. Rom Adam A. Corrao Jonathan J. Denney Shyam Dwaraknath Peter G. Khalifah Kristin A. Persson James R. Neilson
+	Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films	2021	Evan Sheridan Thomas F. Harrelson Eric Sivonxay Kristin A. Persson M. Virginia P. Altoé Irfan Siddiqi D. Frank Ogletree David Santiago Sinéad M. Griffin
+	The role of disorder in the synthesis of metastable ternary nitrides	2020	Rachel Woods‐Robinson Vladan Stevanović Stephan Lany Karen N. Heinselman Kristin A. Persson Andriy Zakutayev
+	High-throughput search for magnetic and topological order in transition metal oxides	2020	Nathan C. Frey Matthew K. Horton Jason M. Munro Sinéad M. Griffin Kristin A. Persson Vivek B. Shenoy
+ PDF Chat	Two-dimensional forms of robust CO2 reduction photocatalysts	2020	Steven B. Torrisi Arunima K. Singh Joseph H. Montoya Tathagata Biswas Kristin A. Persson
+ PDF Chat	Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations	2020	Xiaowei Xie Kristin A. Persson David W. Small
+ PDF Chat	Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7	2020	Julian Self Nathan Hahn Kristin A. Persson
+ PDF Chat	Wide Band Gap Chalcogenide Semiconductors	2020	Rachel Woods‐Robinson Yanbing Han Hanyu Zhang Tursun Ablekim Imran Khan Kristin A. Persson Andriy Zakutayev
+	Incorporating electronic information into Machine Learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic populations	2020	Xiaowei Xie Kristin A. Persson David W. Small
+	The role of disorder in the synthesis of metastable zinc zirconium nitrides	2020	Rachel Woods‐Robinson Vladan Stevanović Stephan Lany Karen N. Heinselman Matthew K. Horton Kristin A. Persson Andriy Zakutayev
+	COVIDScholar: An automated COVID-19 research aggregation and analysis platform	2020	Amalie Trewartha John Dagdelen Haoyan Huo Kevin Cruse Zheren Wang Tanjin He Akshay Subramanian Yuxing Fei Benjamin Justus Kristin A. Persson
+	Two-Dimensional Forms of Robust CO$_2$ Reduction Photocatalysts.	2019	Steven B. Torrisi Arunima K. Singh Joseph H. Montoya Tathagata Biswas Kristin A. Persson
+	Grain boundary properties of elemental metals	2019	Hui Zheng Xiangguo Li Richard Tran Chi Chen Matthew K. Horton Donny Winston Kristin A. Persson Shyue Ping Ong
+ PDF Chat	Anisotropic work function of elemental crystals	2019	Richard Tran Xiangguo Li Joseph H. Montoya Donny Winston Kristin A. Persson Shyue Ping Ong
+	2DMatPedia: An open computational database of two-dimensional materials from top-down and bottom-up approaches	2019	Jun Zhou Lei Shen Miguel Dias Costa Kristin A. Persson Shyue Ping Ong Patrick Huck Yunhao Lu Xiaoyang Ma Yuan Ping Feng
+	Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations	2019	Kyle Bystrom Danny Broberg Shyam Dwaraknath Kristin A. Persson Mark Asta
+	Grain Boundary Properties of Elemental Metals	2019	Hui Zheng Xiangguo Li Richard Tran Chi Chen Matthew K. Horton Donny Winston Kristin A. Persson Shyue Ping Ong
+ PDF Chat	Efficient Pourbaix diagrams of many-element compounds	2019	Anjli M. Patel Jens K. Nørskov Kristin A. Persson Joseph H. Montoya
+	Two-Dimensional Forms of Robust CO$_2$ Reduction Photocatalysts	2019	Steven B. Torrisi Arunima K. Singh Joseph H. Montoya Tathagata Biswas Kristin A. Persson
+	Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra	2017	Zheng Chen Kiran Mathew Chi Chen Yiming Chen Hanmei Tang Alan Dozier J. J. Kas Fernando D. Vila J. J. Rehr Louis F. J. Piper
+ PDF Chat	User applications driven by the community contribution framework MPContribs in the Materials Project	2015	Patrick Huck Dan Gunter Shreyas Cholia Donny Winston Alpha T. N’Diaye Kristin A. Persson
+ PDF Chat	A Community Contribution Framework for Sharing Materials Data with Materials Project	2015	Patrick Huck Anubhav Jain Dan Gunter Donny Winston Kristin A. Persson
+ PDF Chat	Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes	2015	Pieremanuele Canepa Gopalakrishnan Sai Gautam Rahul Malik Saivenkataraman Jayaraman Ziqin Rong Kevin R. Zavadil Kristin A. Persson Gerbrand Ceder
+ PDF Chat	First-principles evaluation of multi-valent cation insertion into orthorhombic V<sub>2</sub>O<sub>5</sub>	2015	Gopalakrishnan Sai Gautam Pieremanuele Canepa Rahul Malik Miao Liu Kristin A. Persson Gerbrand Ceder
+ PDF Chat	Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries	2015	Pieremanuele Canepa Saivenkataraman Jayaraman Lei Cheng Nav Nidhi Rajput William D. Richards Gopalakrishnan Sai Gautam Larry A. Curtiss Kristin A. Persson Gerbrand Ceder
+ PDF Chat	Lithium Diffusion in Graphitic Carbon	2010	Kristin A. Persson Vijay A. Sethuraman Laurence J. Hardwick Yoyo Hinuma Ying Shirley Meng Anton Van der Ven Venkat Srinivasan Robert Kostecki Gerbrand Ceder
+	Reconstruction and visualization of equivalent currents on a radome using an integral representation formulation	2010	Kristin A. Persson Mats Gustafsson Gerhard Kristensson
+	”Sporra eller dämpa” - en studie i hur lärare kan stimulera matematiska talanger	2007	Lise-Lotte Hillborg Kristin A. Persson
+ PDF Chat	Predicting Crystal Structures with Data Mining of Quantum Calculations	2003	Stefano Curtarolo Dane Morgan Kristin A. Persson John R. Rodgers Gerbrand Ceder

Common Coauthors

Coauthor	Papers Together
Matthew K. Horton	20
Gerbrand Ceder	14
Matthew J. McDermott	12
James R. Neilson	9
Patrick Huck	9
Rachel Woods‐Robinson	9
Jimmy‐Xuan Shen	8
Shyam Dwaraknath	8
Anubhav Jain	7
Donny Winston	7
Peter G. Khalifah	6
Shyue Ping Ong	6
Adam A. Corrao	6
Sinéad M. Griffin	6
Alex M. Ganose	6
Jason M. Munro	6
Joseph H. Montoya	5
Andriy Zakutayev	5
Eric Sivonxay	5
Christopher L. Rom	5
Mark Asta	4
Paul K. Todd	4
Vladan Stevanović	4
Jonathan J. Denney	4
Guy C. Moore	4
Max C. Gallant	4
John Dagdelen	4
Janosh Riebesell	4
D. Frank Ogletree	3
Stefano Curtarolo	3
Thomas F. Harrelson	3
Irfan Siddiqi	3
Geoffroy Hautier	3
Evan Sheridan	3
J. J. Rehr	3
M. Virginia P. Altoé	3
Nicola Marzari	3
Brennan C. McBride	3
Fernando D. Vila	3
Steven B. Torrisi	3
Ann Rutt	3
Kevin Cruse	3
David Santiago	3
Pieremanuele Canepa	3
Gopalakrishnan Sai Gautam	3
Haoming Howard Li	3
Arunima K. Singh	3
Karen N. Heinselman	3
Aaron D. Kaplan	3
Stephan Lany	3

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	Projector augmented-wave method	1994	Peter E. Blöchl	6
+	Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis	2021	Akira Miura Christopher J. Bartel Yosuke Goto Yoshikazu Mizuguchi Chikako Moriyoshi Yoshihiro Kuroiwa Yongming Wang Toshie Yaguchi Manabu Shirai Masanori Nagao	4
+ PDF Chat	Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry	2018	Christopher J. Bartel Samantha L. Millican Ann M. Deml John R. Rumptz William Tumas Alan W. Weimer Stephan Lany Vladan Stevanović Charles B. Musgrave Aaron M. Holder	4
+ PDF Chat	Strongly Constrained and Appropriately Normed Semilocal Density Functional	2015	Jianwei Sun Adrienn Ruzsinszky John P. Perdew	3
+ PDF Chat	Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals	2019	Chi Chen Weike Ye Yunxing Zuo Zheng Chen Shyue Ping Ong	3
+	Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space	2021	Paul K. Todd Matthew J. McDermott Christopher L. Rom Adam A. Corrao Jonathan J. Denney Shyam Dwaraknath Peter G. Khalifah Kristin A. Persson James R. Neilson	3
+ PDF Chat	Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems	2018	Andrea Grisafi David M. Wilkins Gábor Cśanyi Michele Ceriotti	3
+ PDF Chat	Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions	2022	Haoyan Huo Christopher J. Bartel Tanjin He Amalie Trewartha Alexander Dunn Bin Ouyang Anubhav Jain Gerbrand Ceder	3
+ PDF Chat	Ternary nitride semiconductors in the rocksalt crystal structure	2019	Sage R. Bauers Aaron M. Holder Wenhao Sun Celeste L. Melamed Rachel Woods‐Robinson John S. Mangum John D. Perkins William Tumas Brian P. Gorman Adele C. Tamboli	3
+ PDF Chat	A map of the inorganic ternary metal nitrides	2019	Wenhao Sun Christopher J. Bartel Elisabetta Arca Sage R. Bauers Bethany E. Matthews Bernardo Orvañanos Bor-Rong Chen Michael F. Toney Laura T. Schelhas William Tumas	3
+ PDF Chat	Transferable Machine-Learning Model of the Electron Density	2018	Andrea Grisafi Alberto Fabrizio Benjamin Meyer David M. Wilkins Clémence Corminbœuf Michele Ceriotti	2
+ PDF Chat	BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients	2018	Georg K. H. Madsen Jesús Carrete Matthieu J. Verstraete	2
+	Less is more: Sampling chemical space with active learning	2018	Justin S. Smith Benjamin Nebgen Nicholas Lubbers Olexandr Isayev Adrián E. Roitberg	2
+ PDF Chat	Growth Mechanism and Origin of High <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>s</mml:mi><mml:msup><mml:mi>p</mml:mi><mml:mn>3</mml:mn></mml:msup></mml:math> Content in Tetrahedral Amorphous Carbon	2018	A. Miguel Volker L. Deringer Jari Koskinen Tomi Laurila Gábor Cśanyi	2
+ PDF Chat	Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties	2008	Felipe Cervantes‐Sodi Gábor Cśanyi S. Piscanec Andrea C. Ferrari	2
+	DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics	2018	Han Wang Linfeng Zhang Jiequn Han E Weinan	2
+ PDF Chat	Metadynamics for training neural network model chemistries: A competitive assessment	2018	John E. Herr Kun Yao Ryker Mcintyre David W. Toth John Parkhill	2
+	Learning molecular energies using localized graph kernels	2017	Grégoire Ferré Terry S. Haut Kipton Barros	2
+ PDF Chat	Sampling Polymorphs of Ionic Solids using Random Superlattices	2016	Vladan Stevanović	2
+ PDF Chat	Computational and experimental investigation for new transition metal selenides and sulfides: The importance of experimental verification for stability	2016	Awadhesh Narayan Ankita Bhutani Samantha Rubeck J. N. Eckstein Daniel P. Shoemaker Lucas K. Wagner	2
+ PDF Chat	The Anion Effect on Li<sup>+</sup> Ion Coordination Structure in Ethylene Carbonate Solutions	2016	Bo Jiang Veerapandian Ponnuchamy Yuneng Shen Xueming Yang Kaijun Yuan Valentina Vetere Stefano Mossa Ioannis Skarmoutsos Yufan Zhang Junrong Zheng	2
+ PDF Chat	Machine learning based interatomic potential for amorphous carbon	2017	Volker L. Deringer Gábor Cśanyi	2
+ PDF Chat	Polymorphism in elemental silicon: Probabilistic interpretation of the realizability of metastable structures	2017	Eric B. Jones Vladan Stevanović	2
+ PDF Chat	The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics	2018	Kun Yao John E. Herr David W. Toth Ryker Mckintyre John Parkhill	2
+ PDF Chat	<i>Ab initio</i>electronic transport model with explicit solution to the linearized Boltzmann transport equation	2015	Alireza Faghaninia Joel W. Ager Cynthia S. Lo	2
+ PDF Chat	SchNet – A deep learning architecture for molecules and materials	2018	Kristof T. Schütt Huziel E. Sauceda Pieter-Jan Kindermans Alexandre Tkatchenko K. Müller	2
+ PDF Chat	Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides	2016	Cyrus E. Dreyer Anderson Janotti Chris G. Van de Walle David Vanderbilt	2
+ PDF Chat	Van der Waals density functionals applied to solids	2011	Jiří Klimeš David R. Bowler Angelos Michaelides	2
+ PDF Chat	Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks	2016	Kun Yao John Parkhill	2
+ PDF Chat	Electronic Ground State of Higher Acenes	2007	De‐en Jiang Sheng Dai	2
+ PDF Chat	Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials	2014	Aidan P. Thompson Laura Swiler Christian Robert Trott Stephen M. Foiles Garritt J. Tucker	2
+ PDF Chat	<i>Ab initio</i>random structure searching	2011	Chris J. Pickard R. J. Needs	2
+ PDF Chat	Finding Density Functionals with Machine Learning	2012	John Snyder Matthias Rupp Katja Hansen Klaus‐Robert Müller Kieron Burke	2
+ PDF Chat	Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit	2009	Axel van de Walle	2
+ PDF Chat	Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions	2010	E. Wachowicz Tomasz Ossowski A. Kiejna	2
+ PDF Chat	The NumPy Array: A Structure for Efficient Numerical Computation	2011	Stéfan van der Walt Steven C. Colbert Gaël Varoquaux	2
+ PDF Chat	AFLOW: An automatic framework for high-throughput materials discovery	2012	Stefano Curtarolo Wahyu Setyawan Gus L. W. Hart Michal Jahnátek Roman V. Chepulskii Richard H. Taylor Shidong Wang Junkai Xue Kesong Yang Ohad Levy	2
+ PDF Chat	On representing chemical environments	2013	Albert P. Bartók Risi Kondor Gábor Cśanyi	2
+ PDF Chat	Combinatorial insights into doping control and transport properties of zinc tin nitride	2015	Angela N. Fioretti Andriy Zakutayev H. R. Moutinho Celeste L. Melamed John D. Perkins Andrew G. Norman Mowafak Al‐Jassim Eric S. Toberer Adele C. Tamboli	2
+ PDF Chat	Identification and design principles of low hole effective mass p-type transparent conducting oxides	2013	Geoffroy Hautier Anna Miglio Gerbrand Ceder Gian‐Marco Rignanese Xavier Gonze	2
+ PDF Chat	Comparing molecules and solids across structural and alchemical space	2016	Sandip De Albert P. Bartók Gábor Cśanyi Michele Ceriotti	2
+ PDF Chat	Orbital-free bond breaking via machine learning	2013	John Snyder Matthias Rupp Katja Hansen Leo Blooston Klaus‐Robert Müller Kieron Burke	2
+ PDF Chat	yambo: An ab initio tool for excited state calculations	2009	Andrea Marini Conor Hogan Myrta Grüning Daniele Varsano	2
+	Algebraic, <i>D</i>-Finite, and Noncommutative Generating Functions	1999	Richard P. Stanley	2
+ PDF Chat	Optical to UV spectra and birefringence of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: First-principles calculations with excitonic effects	2008	Hadley M. Lawler J. J. Rehr Fernando D. Vila Sergio D. Dalosto Eric L. Shirley Zachary H. Levine	2
+	PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators	2018	Danny Broberg Bharat Medasani Nils Zimmermann Guodong Yu Andrew Canning Maciej Harańczyk Mark Asta Geoffroy Hautier	2
+ PDF Chat	Theoretical x-ray absorption Debye-Waller factors	2007	Fernando D. Vila J. J. Rehr H. Rossner H. J. Krappe	2
+ PDF Chat	Real space calculation of optical constants from optical to x-ray frequencies	2009	Micah P. Prange J. J. Rehr G. Rivas J. J. Kas John W. Lawson	2
+ PDF Chat	Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network	2015	S. Alireza Ghasemi Albert Hofstetter Santanu Saha Stefan Goedecker	2
+ PDF Chat	User applications driven by the community contribution framework MPContribs in the Materials Project	2015	Patrick Huck Dan Gunter Shreyas Cholia Donny Winston Alpha T. N’Diaye Kristin A. Persson	2