From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape von Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L

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Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory von Silverstein, Daniel W, Govind, Niranjan, van Dam, Hubertus J. J, Jensen, Lasse

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Utilizing high performance computing for chemistry: parallel computational chemistry von de Jong, Wibe A, Bylaska, Eric, Govind, Niranjan, Janssen, Curtis L, Kowalski, Karol, Müller, Thomas, Nielsen, Ida M. B, van Dam, Hubertus J. J, Veryazov, Valera, Lindh, Roland

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Two related families of metal transferases, ZNG1 and ZNG2, are involved in acclimation to poor Zn nutrition in Arabidopsis von Zhang, Lifang, Braynen, Janeen, Fahey, Audrey, Chopra, Kriti, Cifani, Paolo, Tadesse, Dimiru, Regulski, Michael, Hu, Fangle, van Dam, Hubertus J J, Xie, Meng, Ware, Doreen, Blaby-Haas, Crysten E

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Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems von Bhaskaran-Nair, Kiran, Ma, Wenjing, Krishnamoorthy, Sriram, Villa, Oreste, van Dam, Hubertus J. J, Aprà, Edoardo, Kowalski, Karol

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A hemoprotein with a zinc-mirror heme site ties heme availability to carbon metabolism in cyanobacteria von Grosjean, Nicolas, Yee, Estella F., Kumaran, Desigan, Chopra, Kriti, Abernathy, Macon, Biswas, Sandeep, Byrnes, James, Kreitler, Dale F., Cheng, Jan-Fang, Ghosh, Agnidipta, Almo, Steven C., Iwai, Masakazu, Niyogi, Krishna K., Pakrasi, Himadri B., Sarangi, Ritimukta, van Dam, Hubertus, Yang, Lin, Blaby, Ian K., Blaby-Haas, Crysten E.

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Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT von Berardo, Enrico, Hu, Han-Shi, van Dam, Hubertus J. J, Shevlin, Stephen A, Woodley, Scott M, Kowalski, Karol, Zwijnenburg, Martijn A

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Memorial Viewpoint for Joop van Lenthe von Balint-Kurti, Gabriel G., Broer, Ria, Budzelaar, Peter H. M., van Dam, Hubertus J. J., Dijkstra, Fokke, Eshuis, Henk, Groenenboom, Gerrit C., Guest, Martyn F., Havenith, Remco W. A., Meijer, Anthony J. H. M., van Mourik, Tanja, Rashid, Zahid

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Theoretical studies of the global minima and polarizabilities of small lithium clusters von Hu, Han-Shi, Zhao, Ya-Fan, Hammond, Jeff R., Bylaska, Eric J., Aprà, Edoardo, van Dam, Hubertus J.J., Li, Jun, Govind, Niranjan, Kowalski, Karol

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On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters von Williams-Young, David B., de Jong, Wibe A., van Dam, Hubertus J. J., Yang, Chao

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A Case for Soft Error Detection and Correction in Computational Chemistry von van Dam, Hubertus J. J, Vishnu, Abhinav, de Jong, Wibe A

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Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism von Brabec, Jiří, Pittner, Jiří, van Dam, Hubertus J. J, Aprà, Edoardo, Kowalski, Karol

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Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism von Bhaskaran-Nair, Kiran, Brabec, Jiří, Aprà, Edoardo, van Dam, Hubertus J J, Pittner, Jiří, Kowalski, Karol

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Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations von Brabec, Jiří, van Dam, Hubertus J. J., Pittner, Jiří, Kowalski, Karol

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PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data von Wu, Qin, Avanesian, Talin, Qu, Xiaohui, Van Dam, Hubertus

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Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes von Brabec, Jiří, Bhaskaran-Nair, Kiran, Kowalski, Karol, Pittner, Jiří, van Dam, Hubertus J.J.

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Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples von van Dam, Hubertus J. J, Vishnu, Abhinav, de Jong, Wibe A

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High-Throughput Virtual Screening and Validation of a SARS-CoV‑2 Main Protease Noncovalent Inhibitor von Clyde, Austin, Galanie, Stephanie, Kneller, Daniel W, Ma, Heng, Babuji, Yadu, Blaiszik, Ben, Brace, Alexander, Brettin, Thomas, Chard, Kyle, Chard, Ryan, Coates, Leighton, Foster, Ian, Hauner, Darin, Kertesz, Vilmos, Kumar, Neeraj, Lee, Hyungro, Li, Zhuozhao, Merzky, Andre, Schmidt, Jurgen G, Tan, Li, Titov, Mikhail, Trifan, Anda, Turilli, Matteo, Van Dam, Hubertus, Chennubhotla, Srinivas C, Jha, Shantenu, Kovalevsky, Andrey, Ramanathan, Arvind, Head, Martha S, Stevens, Rick

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PluginPlay: Enabling exascale scientific software one module at a time von Richard, Ryan M., Keipert, Kristopher, Waldrop, Jonathan, Keçeli, Murat, Williams-Young, David, Bair, Raymond, Boschen, Jeffery, Crandall, Zachery, Gasperich, Kevin, Mahmud, Quazi Ishtiaque, Panyala, Ajay, Valeev, Edward, van Dam, Hubertus, de Jong, Wibe A., Windus, Theresa L.

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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx von Williams-Young, David B., Bagusetty, Abhishek, de Jong, Wibe A., Doerfler, Douglas, van Dam, Hubertus J.J., Vázquez-Mayagoitia, Álvaro, Windus, Theresa L., Yang, Chao

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