Papers citing Review of computational approaches to predict the thermodynamic stability of inorganic solids
Methods and applications of machine learning in computational design of optoelectronic semiconductors
Science China Materials · 2024-03-19
Xiaoyu Yang, Kun Zhou, Xin He, Lijun Zhang
Read original paper ↗ ·Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy
Journal of Alloys and Compounds · 2024-04-15
Luis Octávio de Araújo, Celso R. C. Rêgo, Wolfgang Wenzel, Carlos M. O. Bastos, Maurício J. Piotrowski, Alexandre Cavalheiro Dias, Diego Guedes‐Sobrinho
Read original paper ↗ ·Discovery of Alloy Catalysts Beyond Pd for Selective Hydrogenation of Reformate via First‐Principle Screening with Consideration of H‐Coverage
Angewandte Chemie · 2024-04-23
Jiayi Wang, Haoxiang Xu, Yihao Zhang, Jianguo Wu, Haowen Ma, Xuecheng Zhan, Jiqin Zhu, Daojian Cheng
Read original paper ↗ ·Discovery of Alloy Catalysts Beyond Pd for Selective Hydrogenation of Reformate via First‐Principle Screening with Consideration of H‐Coverage
Angewandte Chemie International Edition · 2024-04-23
Jiayi Wang, Haoxiang Xu, Yihao Zhang, Jianguo Wu, Haowen Ma, Xuecheng Zhan, Jiqin Zhu, Daojian Cheng
Read original paper ↗ ·Chemistry Informed Machine Learning-Based Heat Capacity Prediction of Solid Mixed Oxides
The Journal of Physical Chemistry Letters · 2024-04-25
Julian Barra, Rajni Chahal, Simone Audesse, Jize Zhang, Yu Zhong, Joey Kabel, Stephen Lam
Read original paper ↗ ·Thermodynamic Stability Prediction of Triple Transition‐Metal (Ti−Mo−V)3C2${\rm (Ti-Mo-V)}_3{\rm C}_2$ MXenes via Cluster Correlation‐Based Machine Learning
Advanced Theory and Simulations · 2024-04-25
Chayanon Atthapak, Annop Ektarawong, Teerachote Pakornchote, Björn Alling, Thiti Bovornratanaraks
Read original paper ↗ ·Temperature dependence of phase stabilities of hexagonal hemicarbides from first principles
Materials Research Express · 2024-05-01
Chao Deng, Lisheng Zhong, Xianhui Wang, Yutong Yu, Jianhong Peng
Read original paper ↗ ·Thermodynamic insights of ternary compounds of NiO - V2O5 system
Journal of Alloys and Compounds · 2024-05-01
P.M. Aiswarya, Savita N. Narang, Rimpi Dawar, P. D. Babu, P. Banerjee, Rakesh Mishra
Read original paper ↗ ·Computationally Guided Synthesis of Battery Materials
ACS Energy Letters · 2024-05-22
Nathan J. Szymanski, Christopher J. Bartel
Read original paper ↗ ·Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis
Science Advances · 2024-07-03
Nathan J. Szymanski, Young‐Woon Byeon, Yingzhi Sun, Yan Zeng, Jianming Bai, Martin S. Kunz, Dong‐Min Kim, Brett A. Helms, Christopher J. Bartel, Haegyeom Kim, Gerbrand Ceder
Read original paper ↗ ·Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys
npj Computational Materials · 2024-07-04
Luis Octávio de Araújo, Celso R. C. Rêgo, Wolfgang Wenzel, Maurício J. Piotrowski, Alexandre Cavalheiro Dias, Diego Guedes‐Sobrinho
Read original paper ↗ ·Optical materials discovery and design with federated databases and machine learning
Faraday Discussions · 2024-07-10
Victor Trinquet, Matthew L. Evans, Cameron J. Hargreaves, Pierre-Paul De Breuck, Gian‐Marco Rignanese
Read original paper ↗ ·Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions
The Journal of Chemical Physics · 2024-07-11
Pedro Angel Marcos, Núria Aguilar, Sara Rozas, Sonia Martel-Martín, Alfredo Bol, Santiago Aparício
Read original paper ↗ ·Review on Computational Materials Design and Its Applications
Advances in computer and electrical engineering book series · 2024-07-26
Ponnam Satheesh, K. Gopinath, P. Sivakuma, G. Ramireddy, M Zakeeruddin Shaik, G.K Sivasankarayadav, Nyathani Maramu
Read original paper ↗ ·Synthesis, Structural Analysis, and Degradation Behaviour of Potassium Tin Chloride as Chloride-Ion Batteries Conversion Electrode Material
ChemRxiv · 2024-08-12
Soutam Panja, Yidong Miao, Johannes Döhn, Jaehoon Choi, Simon Fleischmann, Shivaraju Guddehalli Chandrappa, Thomas Diemant, Axel Groß, Guruprakash Karkera, Maximilian Fichtner
Read original paper ↗ ·Untangling individual cation roles in rock salt high-entropy oxides
Acta Materialia · 2024-08-14
Saeed S. I. Almishal, Jacob T. Sivak, George N. Kotsonis, Yueze Tan, Matthew Furst, Dhiya Srikanth, Vincent H. Crespi, Venkatraman Gopalan, John T. Heron, Long‐Qing Chen, Christina M. Rost, Susan B. Sinnott, Jon‐Paul Maria
Read original paper ↗ ·Estimating the magnetic field contributions on thermodynamic functions of diatomic molecules trapped in an isotropic oscillator plus inverse quadratic potential
Physica A Statistical Mechanics and its Applications · 2024-08-30
O. J. Oluwadare, T.A. Ojuola, T. O. Abiola, Enock Oluwole Oladimeji, U. E. Vincent
Read original paper ↗ ·Doping position estimation for FeRh-based alloys
Scientific Reports · 2024-09-04
Egor Rumiantsev, Kuzma Khrabrov, Artem Tsypin, Nikita D Peresypkin, Radel R. Gimaev, V. I. Zverev, Roman A. Eremin, Artur Kadurin
Read original paper ↗ ·Evolutionary Pathways of T-Phase Transition Metal Dichalcogenides: A Comprehensive Study of PtxSey Clusters
ACS Applied Materials & Interfaces · 2024-09-10
Aixinye Zhang, Mingxiang Zhang, Tongying Han, Hang Su, Wenyue Guo, Hao Ren, Feng Ding, Wen Jie Zhao
Read original paper ↗ ·Synthesis, Electronic Structure, and Redox Chemistry of Li 2 MnP 2 S 6 , a Candidate High-Voltage Cathode Material
Chemistry of Materials · 2024-09-18
Yi-Ting Cheng, Yuta Fujii, Yu Nomata, Madhulika Mazumder, Nataly Carolina Rosero‐Navarro, Aichi Yamashita, Yoshikazu Mizuguchi, Chikako Moriyoshi, Takato Mitsudome, Toshiaki Ina, Kiyofumi Nitta, Kiyoharu Tadanaga, AKIRA B. MIURA, Christopher J. Bartel
Read original paper ↗ ·Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data
Chemical Thermodynamics and Thermal Analysis · 2024-09-19
Leslie Glasser
Read original paper ↗ ·Accelerating optimal elemental configuration search in crystal using Ising machine
Physical Review Research · 2024-09-20
Kazuhide Ichikawa, Satoru Ohuchi, Koki Ueno, Tomoyasu Yokoyama
Read original paper ↗ ·Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine
Molecules · 2024-10-08
Madhavi H. Dalsaniya, Deepak Upadhyay, Paras Patel, Prafulla Kumar Jha, Krzysztof Jan Kurzydłowski, Dominik Kurzydłowski
Read original paper ↗ ·Pivotal Role of Surface Terminations in MXene Thermodynamic Stability
Chemistry of Materials · 2024-10-11
Ervin Rems, Yong‐Jie Hu, Yury G. Gogotsi, Robert Dominko
Read original paper ↗ ·Strategic lattice manipulation in transition metal nitrides for improved solubility
Acta Materialia · 2024-10-25
Rebecca Janknecht, Nikola Koutná, Katharina Weiß, Eleni Ntemou, S. Kolozsvári, P.H. Mayrhofer, Rainer Hahn
Read original paper ↗ ·Lattice Dynamics of Ni3-xCoxB2O6 Solid Solutions
Crystals · 2024-11-17
Svetlana Sofronova, M. S. Pavlovskiĭ, S. N. Krylova, Alexander N. Vtyurin, А. С. Крылов
Read original paper ↗ ·Crystal Structure Design and Synthesis of Noncentrosymmetric Superconductors in Intercalation-Induced Transition Metal Dichalcogenides
Inorganic Chemistry · 2024-11-19
Jiexi Song, Yanqing Qin, Xinyu Chen, Diwei Shi, Fuqiang Yang, Chongde Cao
Read original paper ↗ ·Thermodynamics of solids including anharmonicity through quasiparticle theory
npj Computational Materials · 2024-11-22
Ernesto J. Blancas, Álvaro Lobato, Fernando Izquierdo‐Ruiz, Antonio M. Márquez, José Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero‐de‐la‐Roza
Read original paper ↗ ·Unraveling symmetric hierarchy in solid-state reactions of tungsten-based refractory metal carbides through first-principles calculations
International Journal of Refractory Metals and Hard Materials · 2024-11-26
Juan Ding, Wentan Zhu, Yunzhu Ma, Wensheng Liu, Qingshan Cai, Chaoping Liang
Read original paper ↗ ·Theoretical investigation of cycling stability in TiS2 anode for zinc-ion rechargeable batteries
Journal of Physics Materials · 2024-12-05
Chayanon Atthapak, Natthapong Jampaiboon, Wiwittawin Sukmas, Björn Alling, Thiti Bovornratanaraks, Annop Ektarawong
Read original paper ↗ ·Computational exploration of M-sites with chemical order and disorder in M′ 2 M′′B 2 and M′ 4 M′′B 3 compounds
Nanoscale · 2024-12-09
Adam Carlsson, Rodrigo Mantovani Ronchi, Johanna Rosén, Martin Dahlqvist
Read original paper ↗ ·Voltage Mining for (De)lithiation-Stabilized Cathodes and a Machine Learning Model for Li-Ion Cathode Voltage
ACS Applied Materials & Interfaces · 2024-12-09
Haoming Howard Li, Qian Chen, Gerbrand Ceder, Kristin Aslaug Persson
Read original paper ↗ ·Multi-Properties prediction of perovskite materials using Machine learning and Meta-Heuristic feature selection
Solar Energy · 2024-12-12
Frendy Jaya Kusuma, Eri Widianto, Wahyono Wahyono, Iman Santoso, Sholihun Sholihun, Moh. Adhib Ulil Absor, Setyawan P. Sakti, Kuwat Trıyana
Read original paper ↗ ·Charting the chemical space of Zintl phases with graph neural networks and bonding insights
Journal of Materials Chemistry A · 2025-01-01
Rinkumoni Chaliha, Manish Kumar Kothakonda, Cheng‐Wei Lee, Jeffrey Law, Qian Yang, Svilen Bobev, Prashun Gorai
Read original paper ↗ ·Establishing baselines for generative discovery of inorganic crystals
Materials Horizons · 2025-01-01
Nathan J. Szymanski, Christopher J. Bartel
Read original paper ↗ ·High throughput computational and experimental methods for accelerated electrochemical materials discovery
Journal of Materials Chemistry A · 2025-01-01
Uzoma O. Nwabara, Kunran Yang, Akshay Talekar, Varinia Bernales, Jorge González, Stuart Miller, Jeff Wu
Read original paper ↗ ·Monolayer C 60 networks: a first-principles perspective
Chemical Communications · 2025-01-01
Bo Peng, Michele Pizzochero
Read original paper ↗ ·Nano-scale computational modeling: Challenges, limitations, and emerging trends
Elsevier eBooks · 2025-01-01
Subhasis Roy, Jyoti Bhattacharjee
Read original paper ↗ ·Optoelectronic characteristics and stability evaluation of Ba 2 TiMxO 6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices
Journal of Materials Chemistry C · 2025-01-01
Zia Ur Rehman, Zijing Lin
Read original paper ↗ ·Origins of chalcogenide perovskite instability
Journal of Materials Chemistry C · 2025-01-01
Adelina Carr, Talia Glinberg, Nathan Stull, James Richmond Neilson, Christopher J. Bartel
Read original paper ↗ ·SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction
Digital Discovery · 2025-01-01
Sasan Amariamir, Janine George, Philipp Benner
Read original paper ↗ ·Thermally Evaporated Aluminum Seeds Enabling Stable and Dendrite-Free Lithium Metal Batteries
SSRN Electronic Journal · 2025-01-01
Jeongmin Kim, Minhwan Choi, Cheolhwan Song, Yong Nam Ahn, Oh B. Chae
Read original paper ↗ ·Predicting thermodynamic stability of inorganic compounds using ensemble machine learning based on electron configuration
Nature Communications · 2025-01-02
Hao Lin Zou, Haochen Zhao, Mingming Lu, Jiong Wang, Jiong Wang, Zeyu Deng, Jianxin Wang, Jianxin Wang
Read original paper ↗ ·Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions
npj Computational Materials · 2025-01-18
Mohammad Madani, Valentina Lacivita, Yongwoo Shin, Anna Tarakanova
Read original paper ↗ ·First-Principles Insight into the Antiperovskite c-Na3HS Solid-State Electrolyte
The Journal of Physical Chemistry C · 2025-01-24
Sananya Chakraborty, Nidhi Verma, Ashok Kumar
Read original paper ↗ ·When Two Becomes Three: Predicting Stable Ternary Boron‐Based Compounds by Populating Unique Lattice Sites in Binary Prototype Structures
Advanced Theory and Simulations · 2025-02-12
Adam Carlsson, Johanna Rosén, Martin Dahlqvist
Read original paper ↗ ·How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?
National Science Review · 2025-02-27
Yilei Wu, Xiangyang Li, Rong Guo, Rui Xu, Ming‐Gang Ju, Jinlan Wang
Read original paper ↗ ·Relativistic first-principles investigation of Tb-doped CdSe using GGA+U+SOC method of DFT: Electronic band structure engineering for PC-LED applications
Journal of Physics and Chemistry of Solids · 2025-03-20
Salman Ahmad, Amin Ur Rahman, Sikander Azam
Read original paper ↗ ·Exploring hydrogen storage potential, thermodynamic, and optoelectronic characteristics of novel double perovskite hydrides Na2LiXH6 (X = Al, Sc, and Ga): DFT analysis
Journal of Energy Storage · 2025-04-17
Ahmad Ayyaz, Qasim Mahmood, Noura Dawas Alkhaldi, G. Murtaza, Ahmad Usman, Muhammad Abaid Ullah, Imen Kebaïli, Hind Mohammed Albalawi
Read original paper ↗ ·Ab initio stability predictions for rare earth oxyphosphates and experimental confirmation of cerium (III) phases
Proceedings of the National Academy of Sciences · 2025-05-08
E. Wang, Sergey V. Ushakov, Ligen Wang, Jared P. Matteucci, Hongwu Xu, Elizabeth J. Opila, Qi‐Jun Hong, Alexandra Navrotsky
Read original paper ↗ ·