Shinhoo Kang, Emil M. Constantinescu, Hong Zhang, Robert L. Jacob, "Mass-conserving implicit–explicit methods for coupled compressible Navier–Stokes equations," Computer Methods in Applied Mechanics and Engineering (October 2021), vol. 384, Elsevier, pp. 113988, . doi: 10.1016/j.cma.2021.113988

E. A. Huerta, Zhizhen Zhao, "Advances in Machine and Deep Learning for Modeling and Real-Time Detection of Multi-messenger Sources," Handbook of Gravitational Wave Astronomy (September 2021), Springer Nature, pp. 1-27, . doi: 10.1007/978-981-15-4702-7_47-1

Mark A. Caprio, Patrick J. Fasano, Pieter Maris, Anna E. McCoy, "Quadrupole moments and proton-neutron structure in p -shell mirror nuclei," Physical Review C (September 2021), vol. 104, APS, pp. 034319, . doi: 10.1103/PhysRevC.104.034319

Geng Sun, Philippe Sautet, "Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis," Accounts of Chemical Research (September 2021), vol. 54, ACS Publications, pp. 3841-3849, . doi: 10.1021/acs.accounts.1c00413

Jack B. Maguire, Daniele Grattarola, Vikram Khipple Mulligan, Eugene Klyshko, Hans Melo, "XENet: Using a new graph convolution to accelerate the timeline for protein design on quantum computers," PLOS Computational Biology (September 2021), PLOS. doi: 10.1371/journal.pcbi.1009037

Jin-Ke Bao, Huihuo Zheng, Jianguo WenJianguo Wen, Sitaram Ramakrishnan, Hao Zheng, Jidong Samuel Jiang, Daniel Bugaris, Gang Cao, Duck Young Chung, Sander van Smaalen, Mercouri G. Kanatzidis, "Superconductivity in Y4RuGe8 with a Vacancy-Ordered CeNiSi2-Type Superstructure," Chemistry of Materials (September 2021), vol. 33, no. 19, ACS Publications, pp. 7839-7847, . doi: 10.1021/acs.chemmater.1c02488

M. Mougeot, D. Atanasov, J. Karthein, R. N. Wolf, P. Ascher, K. Blaum, K. Chrysalidis, G. Hagen, J. D. Holt, W. J. Huang, G. R. Jansen, I. Kulikov, Yu. A. Litvinov, D. Lunney, V. Manea, T. Miyagi, T. Papenbrock, L. Schweikhard, A. Schwenk, T. Steinsberger, S. R. Stroberg, Z. H. Sun, A. Welker, F. Wienholtz, S. G. Wilkins, K. Zuber, "Mass measurements of 99-101 In challenge ab initio nuclear theory of the nuclide 100 Sn," Nature Physics (September 2021), no. 17, Springer Nature, pp. 1099-1103, . doi: 10.1038/s41567-021-01326-9

J. Ahn, I. Hong, G. Lee, H. Shin, A. Benali, Y. Kwon, "Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states ," Physical Chemistry Chemistry Physics (September 2021), no. 38, Royal Society of Chemistry. doi: 10.1039/D1CP02473F

David Schmidt, Romit Maulik, Konstantinos Lyras, "Machine learning accelerated turbulence modeling of transient flashing jets," AIP Physics of Fluids (September 2021), vol. 33, no. 12, AIP Publishing. doi: 10.1063/5.0072180

Shihang Shen, Timo A. Lahde, Dean Lee UG. Meibner , "Wigner SU(4) symmetry, clustering, and the spectrum of 12C," The European Physical Journal A (September 2021), vol. 57, no. 276, Springer Nature. doi: 10.1140/epja/s10050-021-00586-6

Daniel R. Moberg, Ahren W. Jasper, and Michael J. Davis, "Parsimonious Potential Energy Surface Expansions Using Dictionary Learning with Multipass Greedy Selection," The Journal of Physical Chemistry Letters (September 2021), vol. 12, no. 37, ACS Publications, pp. 9169-9174, . doi: 10.1021/acs.jpclett.1c02721

Vikram Khipple Mulligan, "Current directions in combining simulation-based macromolecular modeling approaches with deep learning," Expert Opinion on Drug Discovery (September 2021), no. 9, Taylor & Francis Online, pp. 1025-1044, . doi: 10.1080/17460441.2021.1918097

Genki I. Prayogo, Hyeondeok Shin, Anouar Benali, Ryo Maezono, Kenta Hongo, "Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo," ACS Omega (September 2021), vol. 6, no. 38, ACS Publications, pp. 24630-24636, . doi: 10.1021/acsomega.1c03318

Callum J. Court,Apoorv Jain,Jacqueline M. Cole, "Inverse Design of Materials That Exhibit the Magnetocaloric Effect by Text-Mining of the Scientific Literature and Generative Deep Learning," Chemistry of Materials (September 2021), vol. 33, no. 18, ACS Publications, pp. 7217-7231, . doi: 10.1021/acs.chemmater.1c01368

Naveen Pillai, Nicholas L. Sponsel, Katharina Stapelmann, Igor A. Bolotnov, "Direct Numerical Simulation of Bubble Formation Through a Submerged "Flute" With Experimental Validation," Journal of Fluids Engineering (September 2021), vol. 144, no. 2, ASME. doi: 10.1115/1.4052051

Valeri Poltev, Victor M. Anisimov, Veronica Dominguez, Andrea Ruiz, Alexandra Deriabina, Eduardo Gonzalez, Dolores Garcia, Francisco Rivas
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Jonathan Ozik, Justin M Wozniak, Nicholson Collier, Charles M Macal, Mickaël Binois, "A population data-driven workflow for COVID-19 modeling and learning," The International Journal of High Performance Computing Applications (September 2021), vol. 35, no. 5, Sage Publications, pp. 483-499, . doi: 10.1177/10943420211035164

Cheng Wong, Yosuke Kanai, "First Principles Dynamics Study of Excited Hole Relaxation in DNA," ChemPhysChem (September 2021), vol. 23, no. 1, John Wiley & Sons. doi: 10.1002/cphc.202100521

Christopher Shepard, Ruiyi Zhou, Dillon C. Yost, Yi Yao, Yosuke Kanai, "Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation," The Journal of Chemical Physics (September 2021), no. 155, AIP Publishing, pp. 100901, . doi: 10.1063/5.0057587