From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
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
Published in Chemical reviews (28.04.2021)
Published in Chemical reviews (28.04.2021)
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Journal Article
Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory
Silverstein, Daniel W, Govind, Niranjan, van Dam, Hubertus J. J, Jensen, Lasse
Published in Journal of chemical theory and computation (10.12.2013)
Published in Journal of chemical theory and computation (10.12.2013)
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Journal Article
Utilizing high performance computing for chemistry: parallel computational chemistry
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
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
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Journal Article
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems
Bhaskaran-Nair, Kiran, Ma, Wenjing, Krishnamoorthy, Sriram, Villa, Oreste, van Dam, Hubertus J. J, Aprà, Edoardo, Kowalski, Karol
Published in Journal of chemical theory and computation (09.04.2013)
Published in Journal of chemical theory and computation (09.04.2013)
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Journal Article
A Case for Soft Error Detection and Correction in Computational Chemistry
van Dam, Hubertus J. J, Vishnu, Abhinav, de Jong, Wibe A
Published in Journal of chemical theory and computation (10.09.2013)
Published in Journal of chemical theory and computation (10.09.2013)
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Journal Article
Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT
Berardo, Enrico, Hu, Han-Shi, van Dam, Hubertus J. J, Shevlin, Stephen A, Woodley, Scott M, Kowalski, Karol, Zwijnenburg, Martijn A
Published in Journal of chemical theory and computation (09.12.2014)
Published in Journal of chemical theory and computation (09.12.2014)
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Journal Article
Two related families of metal transferases, ZNG1 and ZNG2, are involved in acclimation to poor Zn nutrition in Arabidopsis
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
Published in Frontiers in plant science (25.10.2023)
Published in Frontiers in plant science (25.10.2023)
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Journal Article
Theoretical studies of the global minima and polarizabilities of small lithium clusters
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
Published in Chemical physics letters (16.01.2016)
Published in Chemical physics letters (16.01.2016)
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Journal Article
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
Bhaskaran-Nair, Kiran, Brabec, Jiří, Aprà, Edoardo, van Dam, Hubertus J J, Pittner, Jiří, Kowalski, Karol
Published in The Journal of chemical physics (07.09.2012)
Published in The Journal of chemical physics (07.09.2012)
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Journal Article
Memorial Viewpoint for Joop van Lenthe
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
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.10.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.10.2022)
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Journal Article
SO2-binding properties of cationic η6,η1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies
Bonnet, Sylvestre, van Lenthe, Joop H, van Dam, Hubertus J J, van Koten, Gerard, Klein Gebbink, Robertus J M
Published in Dalton transactions : an international journal of inorganic chemistry (21.03.2011)
Published in Dalton transactions : an international journal of inorganic chemistry (21.03.2011)
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Journal Article
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
Chen, Wei, Ren, Yihui, Kagawa, Ai, Carbone, Matthew R., Chen, Samuel Yen-Chi, Qu, Xiaohui, Yoo, Shinjae, Clyde, Austin, Ramanathan, Arvind, Stevens, Rick L., van Dam, Hubertus J. J., Lu, Deyu
Published in 2023 International Conference on Machine Learning and Applications (ICMLA) (15.12.2023)
Published in 2023 International Conference on Machine Learning and Applications (ICMLA) (15.12.2023)
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Conference Proceeding
Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
Brabec, Jiří, Bhaskaran-Nair, Kiran, Kowalski, Karol, Pittner, Jiří, van Dam, Hubertus J.J.
Published in Chemical physics letters (23.07.2012)
Published in Chemical physics letters (23.07.2012)
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Journal Article
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
Chen, Wei, Ren, Yihui, Kagawa, Ai, Carbone, Matthew R, Samuel Yen-Chi Chen, Qu, Xiaohui, Yoo, Shinjae, Austin, Clyde, Ramanathan, Arvind, Stevens, Rick L, Hubertus J J van Dam, Lu, Deyu
Published in arXiv.org (15.09.2023)
Published in arXiv.org (15.09.2023)
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Paper
Journal Article
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx
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
Published in Parallel computing (01.12.2021)
Published in Parallel computing (01.12.2021)
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Journal Article