Jesus Ruiz, Kyle Misa, Arabi Seshappan, Murat Keceli, Olaseni Sode,, "Exploring the anharmonic vibrational structure of carbon dioxide trimers," The Journal of Chemical Physics (April 2021), vol. 154, no. 14, AIP Publishing. doi: 10.1063/5.0039793

Sudeepta Mondal, Roberto Torelli, Bethany Lusch, Petro Junior Milan, Gina M. Magnotti , "Accelerating the Generation of Static Coupling Injection Maps Using a Data-Driven Emulator," SAE WCX Digital Summit (April 2021), SAE International, pp. ISSN: 2641-9637, e-ISSN: , . doi: 10.4271/2021-01-0550

Romano, Paul K. ; Hamilton, Steven P. ; Rahaman, Ronald O. ; Novak, April ; Merzari, Elia ; Harper, Sterling M. ; Shriwise, Patrick C., "Design of a Code-Agnostic Driver Application for High-Fidelity Coupled Neutronics and Thermal-Hydraulic Simulations," Monte Carlo (April 2021), vol. 247, ADS. doi: 10.1051/epjconf/202124706053

Karol Kowalski, Raymond Bair, Nicholas P. Bauman, Jeffery S. Boschen, Eric J. Bylaska, Jeff Daily, Wibe A. de Jong, Thom Dunning Jr., Niranjan Govind, Robert J. Harrison, Murat Keceli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M. Richard, T. P. Straatsma, Peter Sushko, Edward F. Valeev, Marat Valiev, Hubertus J. J. van Dam, Jonathan M. Waldrop, David B. Williams-Young, Chao Yang, Marcin Zalewski, Theresa L. Windus, "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape," Chemical Reviews (March 2021), vol. 121, no. 8, ACS Publications, pp. 4962-4998, . doi: 10.1021/acs.chemrev.0c00998

Phay J. Ho, Christopher Knight, Linda Young, "Fluorescence intensity correlation imaging with high spatial resolution and elemental contrast using intense x-ray pulses," Structural Dynamics (March 2021), no. 8, AIP Publishing, pp. 4, . doi: 10.1063/4.0000105

Shunzhou Wan, Robert C. Sinclair, Peter V. Coveney, "Uncertainty quantification in classical molecular dynamics," Philosophical Transactions of the Royal Society A (March 2021), The Royal Society. doi: 10.1098/rsta.2020.0082

Peter Martin Caldwell, Christopher Ryutaro Terai, Benjamin R Hillman, Noel D. Keen, Peter A Bogenschutz, Wuyin Lin. Hassan Beydoun, Mark A Taylor, Luca Bertagna, Andrew Bradley, Thomas C Clevenger, Aaron Sheffield Donahue, Chris Eldred, James G Foucar, Jean-Christophe Golaz, Oksana Guba, Robert L Jacob, Jeff Johnson, Jagadish Krishna, Weiran Liu, Kyle G Pressel, Andrew G. Salinger, Balwinder Singh, Andrew Steyer, Paul Ullrich, Danqing Wu, Xingqiu Yuan, Jacob Shpund, Hsi-Yen Ma, Charles Sutton Zender, "Convection-Permitting Simulations with the E3SM Global Atmosphere Model," Journal of Advances in Modeling Earth System (March 2021), 2021 American Geophysical Union. doi: 10.1002/essoar.10506530.1

Murali Emani; Venkatram Vishwanath; Corey Adams; Michael E. Papka; Rick Stevens; Laura Florescu; Sumti Jairath; William Liu; Tejas Nama; Arvind Sujeeth, "Accelerating Scientific Applications With SambaNova Reconfigurable Dataflow Architecture," Computing in Science & Engineering (March 2021), vol. 23, no. 2, IEEE, pp. 114-119, . doi: 10.1109/MCSE.2021.3057203

Vikram Khipple Mulligan, Sean Workman, Tianjun Sun, Stephen Rettie, Xinting Li, Liam J. Worrall, Timothy W. Craven, Dustin T. King, Hosseinzadeh, Andrew M. Watkins, P. Douglas Renfrew, Sharon Guffy, Jason W. Labonte, Rocco Moretti, Richard Bonneau, Natalie C. J. Strynadka, David Baker, "Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1," PNAS - Proceedings of the National Academy of Sciences of the United States of America (March 2021), vol. 118, no. 12, National Academy of Science, pp. e2012800118, . doi: 10.1073/pnas.2012800118

Gang-Hua DengGang-Hua Deng, Yuqin Qian, Xia Li, Tong Zhang, Wei Jiang, Avetik R. Harutyunyan, Gugang Chen, Hanning Chen, Yi Rao, "Singlet Fission Driven by Anisotropic Vibronic Coupling in Single-Crystalline Pentacene," The Journal of Physical Chemistry Letters (March 2021), vol. 12, no. 12, ACS Publications, pp. 3142-3150, . doi: 10.1021/acs.jpclett.1c00397

Andreas Jeindl, Jari Domke, Lukas Hormann, Falko Sojka, Roman Forker, Torsten Fritz, Oliver T. Hofmann, "Nonintuitive Surface Self-Assembly of Functionalized Molecules on Ag(111)," ACS Nano (March 2021), vol. 15, ACS Publications, pp. 723−6734, . doi: 10.1021/acsnano.0c10065

Bhattachary, D., and T. K. Patra, "dPOLY: Deep Learning of Polymer Phases and Phase Transition," Macromolecules (March 2021), ACS. doi: 10.1021/acs.macromol.0c02655

Thomas Ayral, François-Marie Le Regent, Zain Saleem, Yuri Alexeev, Martin Suchara , "Quantum Divide and Compute: Exploring the Effect of Different Noise Sources," SN Computer Science (March 2021), no. 2, Springer Nature, pp. 132, . doi: 10.1007/s42979-021-00508-9

Krishnan Raghavan, Prasanna Balaprakash, Alessandro Lovato, Noemi Rocco, Stefan M. Wild, "Machine-learning-based inversion of nuclear responses," Physical Review C (March 2021), no. 103, APS, pp. 035502, . doi: 10.1103/PhysRevC.103.035502

Romit Maulik, Bethany Lusch, Prasanna Balaprakash, "Reduced-order modeling of advection-dominated systems with recurrent neural networks and convolutional autoencoders," Physics of Fluids (March 2021), vol. 33, no. 3, AIP Publishing. doi: 10.1063/5.0039986

J. L. Barrow, S. Gardiner, S. Pastore, M. Betancourt, J. Carlson, "Quasielastic electromagnetic scattering cross sections and world data comparisons in the GENIE Monte Carlo event generator," Physical Review D (March 2021), no. 103, APS, pp. 052001, . doi: 10.1103/PhysRevD.103.052001

Susrut Akkineni, Cheng Zhu, Jiajun Chen, Miao Song, Samuel Hoff, Johan Bonde, Jinhui Tao, Hendrik Heinz, Stefan habelitz, James De Yoreo

, "Amyloid-like amelogenin nanoribbons template mineralization via a low energy interface of ion binding sites," Research Square (March 2021), Research Square, LLC. doi: 10.21203/rs.3.rs-265667/v1

Matthew D. Zimmer, Igor A. Bolotnov, "Evaluation of Length Scales and Meshing Requirements for Resolving Two-Phase Flow Regime Transitions Using the Level Set Method ," Journal of Fluids Engineering (March 2021), vol. 143, no. 6, ASME, pp. 031403, . doi: 10.1115/1.4049934

Callum McCracken, Petr Navrátil, Anna McCoy, Sofia Quaglioni, Guillaume Hupin, "Microscopic investigation of the 8 Li ( n , γ ) 9 Li reaction," Physical Review C (March 2021), no. 103, APS, pp. 035801, . doi: 10.1103/PhysRevC.103.035801

Sijia S. Dong, Marco Govoni, Giulia Galli , "Machine learning dielectric screening for the simulation of excited state properties of molecules and materials† ," The Journal of Chemical Science (March 2021), no. 12, Royal Society of Chemistry, pp. 4970-4980, . doi: 10.1039/D1SC00503K