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Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps
Shin, Hyeondeok;
Gasperich, Kevin;
Rojas, Tomas;
Ngo, Anh T.;
Krogel, Jaron T.;
Benali, Anouar
Minimal Molecular Building Blocks for Screening in Quasi-Two-Dimensional Organic–Inorganic Lead Halide Perovskites
McArthur, Jack;
Filip, Marina R.;
Qiu, Diana Y.
Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Ward, Logan;
Pauloski, J. Gregory;
Hayot-Sasson, Valerie;
Chard, Ryan;
Babuji, Yadu;
Sivaraman, Ganesh;
Choudhury, Sutanay;
Chard, Kyle;
Thakur, Rajeev;
Foster, Ian
Prognosis of Multivariate Battery State of Performance and Health via Transformers - Data
Paulson, Noah H.;
Kubal, Joseph;
Babinec, Susan J.
GAP-ML model, training and MD dataset for "A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD"
Guo, Jicheng;
Ward, Logan;
Babuji, Yadu;
Hoyt, Nathaniel;
Williamson, Mark;
Foster, Ian;
Jackson, Nicholas;
Benmore, Chris;
Sivaraman, Ganesh
First-principles investigation of phase stability in layered NaxCrO2
Kaufman, Jonas L.;
Van der Ven, Anton
A Gapped Phase in Semimetallic T <sub>d</sub> ‐WTe <sub>2</sub> Induced by Lithium Intercalation
Wang, Mengjing;
Kumar, Aakash;
Dong, Hao;
Woods, John M.;
Pondick, Joshua V.;
Xu, Shiyu;
Hynek, David J.;
Guo, Peijun;
Qiu, Diana Y.;
Cha, Judy J.
Key properties of inorganic thermoelectric materials tables
Freer, Robert;
Ekren, Dursun;
Ghosh, Tanmoy;
Biswas, Kanishka;
Qiu, Pengfei;
Wan, Shun;
Chen, Lidong;
Han, Shen;
Fu, Chenguang;
Zhu, Tiejun;
Shawon, A K M Ashiquzzaman;
Zevalkink, Alexandra;
Imasato, Kazuki;
Snyder, G. Jeffrey;
Ozen, Melis;
Saglik, Kivanc;
Aydemir, Umut;
Cardoso-Gil, Raúl;
Svanidze, E;
Funahashi, Ryoji;
Powell, Anthony V;
Mukherjee, Shriparna;
Tippireddy, Sahil;
Vaqueiro, Paz;
Gascoin, Franck;
Kyratsi, Theodora;
Sauerschnig, Philipp;
Mori, Takao
Dataset for Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing
Ward, Logan;
Sivaraman, Ganesh;
Pauloski, J. Gregory;
Babuji, Yadu;
Chard, Ryan;
Dandu, Naveen;
Redfern, Paul C.;
Assary, Rajeev S.;
Chard, Kyle;
Curtiss, Larry A.;
Thakur, Rajeev;
Foster, Ian
Untangling How Machines 'Learn' Perovskite Crystallization Chemistry Through Stepwise Data Sample Comparisons
Pendleton, Ian M.;
Caucci, Mary K.;
Tynes, Michael;
Dharna, Aaron;
Najeeb, Mansoor Ani;
Chan, Emory M.;
Norquist, Alexander J.;
Schrier, Joshua