Papers citing Review of computational approaches to predict the thermodynamic stability of inorganic solids
Free energy predictions for crystal stability and synthesisability
Digital Discovery · 2022
Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh
Read original paper ↗ ·Recent advances in computational materials design: methods, applications, algorithms, and informatics
Journal of Materials Science · 2022
Ghanshyam Pilania, Bryan R. Goldsmith, Mina Yoon, Avinash M. Dongare
Read original paper ↗ ·A first-principle study of electronic, thermoelectric, and optical properties of sulfur doped c -HfO 2
Physica Scripta · 2022
Rajesh Kumar, Ramesh Kumar, Ankush Vij, Mukhtiyar Singh
Read original paper ↗ ·High‐Throughput Screening of Bicationic Redox Materials for Chemical Looping Ammonia Synthesis
Advanced Science · 2022
Jiaxin Fan, Wenxian Li, Sean Li, Jack Y. Yang
Read original paper ↗ ·High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3
Chemistry of Materials · 2022
Rachel Sherbondy, Rebecca W. Smaha, Christopher J. Bartel, Megan E. Holtz, Kevin R. Talley, Ben L. Levy-Wendt, Craig L. Perkins, Serena Eley, Andriy Zakutayev, Geoff L. Brennecka
Read original paper ↗ ·Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions
Chemistry of Materials · 2022
Haoyan Huo, Christopher J. Bartel, Tanjin He, Amalie Trewartha, Alexander Dunn, Bin Ouyang, Anubhav Jain, Gerbrand Ceder
Read original paper ↗ ·Into the Unknown: How Computation Can Help Explore Uncharted Material Space
Journal of the American Chemical Society · 2022
Austin M. Mroz, Víctor Posligua, Andrew Tarzia, Emma Helen Wolpert, Kim E. Jelfs
Read original paper ↗ ·Potassium Iodide-Modified Lead-Free Cs3Bi2I9 Perovskites for Enhanced High-Efficiency Solar Cells
Nanomaterials · 2022
Shindume Lomboleni Hamukwaya, Huiying Hao, Melvin Mununuri Mashingaidze, Tingting Zhong, Shu Tang, Jingjing Dong, Jie Xing, Hao Liu
Read original paper ↗ ·Testing the r 2 SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
ACS Materials Au · 2022
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs, Christopher J. Bartel, James W. Furness, Jinliang Ning, Chris M. Wolverton, John P. Perdew, Jianwei Sun
Read original paper ↗ ·Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis
ACS Nano · 2022
Ruoxi Yang, Caitlin A. McCandler, Oxana Andriuc, Martin Siron, Rachel Woods‐Robinson, Matthew K. Horton, Kristin Aslaug Persson
Read original paper ↗ ·Identifying Descriptors for Promoted Rhodium-Based Catalysts for Higher Alcohol Synthesis via Machine Learning
ACS Catalysis · 2022
Manu Suvarna, Phil Preikschas, Javier Pérez‐Ramírez
Read original paper ↗ ·Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site
Membranes · 2022
Seol A Jang, Jung-Eun Cha, Seung Jae Moon, Justin Georg Albers, Min Ho Seo, Young Woo Choi, Jong Hak Kim
Read original paper ↗ ·Phase Stability and Kinetics of Topotactic Dual Ca2+–Na+ Ion Electrochemistry in NaSICON NaV2(PO4)3
Chemistry of Materials · 2022
Lauren Blanc, Yunyeong Choi, Abhinandan Shyamsunder, Baris Key, Saul H. Lapidus, Chang Li, Liang Yin, Xiang Li, Bharat Gwalani, Yihan Xiao, Christopher J. Bartel, Gerbrand Ceder, Linda F. Nazar
Read original paper ↗ ·Free-atom-like d states beyond the dilute limit of single-atom alloys
Chemical Science · 2023
Andrew Rosen, Sudarshan Vijay, Kristin Aslaug Persson
Read original paper ↗ ·Investigating magnetic van der Waals materials using data-driven approaches
Journal of Materials Chemistry C · 2023
Romakanta Bhattarai, Peter Minch, Trevor David Rhone
Read original paper ↗ ·Thermodynamic Stabilisation of Polycrystal by Grain Boundary Segregation: Gibbs Free Energy in Spectral Approach and Role of Solute-Solute Interaction
SSRN Electronic Journal · 2023
Georgiy Marchiy, Dmitry Samsonov, Eugene E. Mukhin
Read original paper ↗ ·Stability and Strength of Monolayer Polymeric C60
Nano Letters · 2023
Bo Peng
Read original paper ↗ ·DFT-D3 study of two-dimensional polymerization of C60 crystal under high pressure
Japanese Journal of Applied Physics · 2023
Hidenobu Murata
Read original paper ↗ ·Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids
Computational Materials Science · 2023
Rasmus Fromsejer, Bjørn Maribo‐Mogensen, Georgios M. Kontogeorgis, Xiaodong Liang
Read original paper ↗ ·Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics
Crystal Growth & Design · 2023
Kasper Tolborg, Aron Walsh
Read original paper ↗ ·Autonomous decision making for solid-state synthesis of inorganic materials
arXiv (Cornell University) · 2023
Nathan J. Szymanski, Pragnay Nevatia, Christopher J. Bartel, Yan Zeng, Gerbrand Ceder
Read original paper ↗ ·Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry
Journal of materials research/Pratt's guide to venture capital sources · 2023
James Richmond Neilson, Matthew J. McDermott, Kristin Aslaug Persson
Read original paper ↗ ·The Cu–Sn System: A Comprehensive Review of the Crystal Structures of its Stable and Metastable Phases
Journal of Phase Equilibria and Diffusion · 2023
Andreas Leineweber
Read original paper ↗ ·Oxide Spinels with Superior Mg Conductivity
Chemistry of Materials · 2023
Mohsen Sotoudeh, Manuel Dillenz, Johannes Döhn, Julian Hansen, Sonia Dsoke, Axel Groß
Read original paper ↗ ·Entropic Control of Bonding, Guided by Chemical Pressure: Phase Transitions and 18-n+m Isomerism of IrIn3
Inorganic Chemistry · 2023
Amber Lim, Daniel C. Fredrickson
Read original paper ↗ ·Computationally Guided Synthesis of MXenes by Dry Selective Extraction
Advanced Materials · 2023
Ervin Rems, Mark Anayee, Eiara Fajardo, Robert L. Lord, David Bugallo, Yury G. Gogotsi, Yong‐Jie Hu
Read original paper ↗ ·Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics
The Journal of Chemical Physics · 2023
John P. Stoppelman, Angus Paul Wilkinson, Jesse G. McDaniel
Read original paper ↗ ·Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material
ChemRxiv · 2023
Johannes Döhn, Axel Groß
Read original paper ↗ ·Solid-source metal-organic MBE for elemental Ir and Ru films
Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2023
Sreejith Nair, Kyle Noordhoek, Dooyong Lee, Christopher J. Bartel, Bharat Jalan
Read original paper ↗ ·Autonomous and dynamic precursor selection for solid-state materials synthesis
Nature Communications · 2023
Nathan J. Szymanski, Pragnay Nevatia, Christopher J. Bartel, Yan Zeng, Gerbrand Ceder
Read original paper ↗ ·Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways
Matter · 2023
Maged Abdelsamie, Kootak Hong, Kevin Cruse, Christopher J. Bartel, Viktoriia Baibakova, Amalie Trewartha, Anubhav Jain, Gerbrand Ceder, Carolin M. Sutter‐Fella
Read original paper ↗ ·Learning Stability Scores from Computationally Generated Kinetic Data
ChemRxiv · 2023
Veerupaksh Singla, Qiyuan Zhao, Brett Matthew Savoie
Read original paper ↗ ·Computational Screening of Oxide Perovskites as Insertion‐Type Cathode Material
Advanced Energy and Sustainability Research · 2023
Johannes Döhn, Axel Groß
Read original paper ↗ ·An autonomous laboratory for the accelerated synthesis of inorganic materials
Nature · 2023
Nathan J. Szymanski, Bernardus Rendy, Yuxing Fei, Rishi E. Kumar, Tanjin He, David Milsted, Matthew J. McDermott, Max C. Gallant, Ekin D. Cubuk, Amil Merchant, Haegyeom Kim, Anubhav Jain, Christopher J. Bartel, Kristin Aslaug Persson, Yan Zeng, Gerbrand Ceder
Read original paper ↗ ·Identifying Stable Electrocatalysts Initialized by Data Mining: Sb 2 WO 6 for Oxygen Reduction
Advanced Science · 2023
Xue Jia, Zixun Yu, Fangzhou Liu, Heng Liu, Di Zhang, Egon Campos dos Santos, Hao Zheng, Yusuke Hashimoto, Yuan Chen, Wei Li, Hao Li
Read original paper ↗ ·Predicting synthesis recipes of inorganic crystal materials using elementwise template formulation
Chemical Science · 2023
Seong-Min Kim, Juhwan Noh, Geun Ho Gu, Shuan Chen, Yousung Jung
Read original paper ↗ ·Phase transformations in single-layer MoTe2 stimulated by electron irradiation and annealing
Nanotechnology · 2023
Janis Köster, Silvan Kretschmer, Alexander Storm, Fabian Rasper, M. K. Kinyanjui, Arkady V. Krasheninnikov, Ute A. Kaiser
Read original paper ↗ ·An equivariant graph neural network for the elasticity tensors of all seven crystal systems
Digital Discovery · 2024
Mingjian Wen, Matthew K. Horton, Jason M. Munro, Patrick Huck, Kristin Aslaug Persson
Read original paper ↗ ·Efficient first principles based modeling via machine learning: from simple representations to high entropy materials
Journal of Materials Chemistry A · 2024
Kangming Li, Kamal Kumar Choudhary, Brian DeCost, Michael Greenwood, Jason R. Hattrick-Simpers
Read original paper ↗ ·High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO 2 reduction
Materials Horizons · 2024
Moin Khwaja, Takuya Harada
Read original paper ↗ ·Machine learning of stability scores from kinetic data
Digital Discovery · 2024
Veerupaksh Singla, Qiyuan Zhao, Brett Matthew Savoie
Read original paper ↗ ·Probabilistic prediction of material stability: integrating convex hulls into active learning
Materials Horizons · 2024
Andrew C. Novick, Diana Cai, Quan Nguyen, Roman Garnett, Ryan Prescott Adams, Eric S. Toberer
Read original paper ↗ ·Reinforcement Learning Assisted Crystal Structure Search under Complex Thermodynamic Constraints
Journal of Artificial Intelligence for Materials Science · 2024
Ahmed Mansour, Omar Saeed
Read original paper ↗ ·Synthesis, chloride-ion diffusion mechanisms, and anisotropic sintering of 2D layered erbium oxychloride nanoplatelets
CrystEngComm · 2024
Jing‐Xiang Cheng, Malsha Udayakantha, Saul Perez-Beltran, Luis J. Carrillo, Wasif Zaheer, Lucia Zuin, Sarbajit Banerjee
Read original paper ↗ ·Theoretical calculations and simulations power the design of inorganic solid-state electrolytes
Nanoscale · 2024
Lirong Xia, Hengzhi Liu, Yong Pei
Read original paper ↗ ·Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase M 4 AlB 4 compounds (M = Cr, Mo, W)
RSC Advances · 2024
Yaoping Lu, Titao Li, Kangjie Li, Derek Hao, Zuxin Chen, Haizhong Zhang
Read original paper ↗ ·Theoretical predictions of alkali hexazirconate (A 2 Zr 6 O 13 , A = Li, Na, And K) as candidates for alkali ion batteries
Materials Advances · 2024
Jose R. Fernández-Gamboa, Frederik Tielens, Yohandys A. Zulueta
Read original paper ↗ ·Unraveling fundamental characteristics of Na 2 Mg 3 Cl 8 as a solid-state electrolyte for Na-ion batteries
RSC Advances · 2024
Yohandys A. Zulueta, Jose R. Fernández-Gamboa, Thi Viet Bac Phung, My Phuong Pham‐Ho, Minh Tho Nguyen
Read original paper ↗ ·Candidate ferroelectrics via ab initio high-throughput screening of polar materials
npj Computational Materials · 2024
Francesco Ricci, Sebastian E. Reyes‐Lillo, Stephanie A. Mack, Jeffrey B. Neaton
Read original paper ↗ ·Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber
Joule · 2024
Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan, Gideon Kassa, Andrew Pike, Shaham Quadir, Romain Claes, Cierra Chandler, Yihuang Xiong, Victoria Kyveryga, Philip Yox, Gian‐Marco Rignanese, Ismaïla Dabo, Andriy Zakutayev, David P. Fenning, Obadiah G. Reid, Sage R. Bauers, Jifeng Liu, Kirill A. Kovnir, Geoffroy Hautier
Read original paper ↗ ·