Point defects in ZnO
Sokol, Alexey A, French, Samuel A, Bromley, Stefan T, Catlow, Richard A, van Dam, Huub J J, Sherwood, Paul
Published in Faraday discussions (01.01.2007)
Published in Faraday discussions (01.01.2007)
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Journal Article
The GAMESS-UK electronic structure package: algorithms, developments and applications
Guest, Martyn F., Bush, Ian J., Van Dam, Huub J. J., Sherwood, Paul, Thomas, Jens M. H., Van Lenthe, Joop H., Havenith, Remco W. A., Kendrick, John
Published in Molecular physics (20.03.2005)
Published in Molecular physics (20.03.2005)
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Journal Article
Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP
Nicolae, Bogdan, Islam, Tanzima Z., Ross, Robert, Van Dam, Huub, Assogba, Kevin, Shpilker, Polina, Titov, Mikhail, Turilli, Matteo, Wang, Tianle, Kilic, Ozgur O., Jha, Shantenu, Pouchard, Line C.
Published in 2023 IEEE 19th International Conference on e-Science (e-Science) (09.10.2023)
Published in 2023 IEEE 19th International Conference on e-Science (e-Science) (09.10.2023)
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Conference Proceeding
Prescriptive provenance for streaming analysis of workflows at scale
Pouchard, Line, Huck, Kevin, Matyasfalvi, Gyorgy, Tao, Dingwen, Tang, Li, Dam, Huub Van, Yoo, Shinaje
Published in 2018 New York Scientific Data Summit (NYSDS) (01.08.2018)
Published in 2018 New York Scientific Data Summit (NYSDS) (01.08.2018)
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Conference Proceeding
Fault-tolerant communication runtime support for data-centric programming models
Vishnu, A, Van Dam, H, De Jong, W, Balaji, P, Song, S
Published in 2010 International Conference on High Performance Computing (01.12.2010)
Published in 2010 International Conference on High Performance Computing (01.12.2010)
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Conference Proceeding
Capturing provenance as a diagnostic tool for workflow performance evaluation and optimization
Pouchard, Line, Malik, Abid, Van Dam, Huub, Cong Xie, Wei Xu, Van Dam, Kerstin Kleese
Published in 2017 New York Scientific Data Summit (NYSDS) (01.08.2017)
Published in 2017 New York Scientific Data Summit (NYSDS) (01.08.2017)
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Conference Proceeding
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Saadi, Aymen Al, Alfe, Dario, Babuji, Yadu, Bhati, Agastya, Blaiszik, Ben, Brettin, Thomas, Chard, Kyle, Chard, Ryan, Coveney, Peter, Trifan, Anda, Brace, Alex, Clyde, Austin, Foster, Ian, Gibbs, Tom, Jha, Shantenu, Keipert, Kristopher, Kurth, Thorsten, Kranzlmüller, Dieter, Lee, Hyungro, Li, Zhuozhao, Ma, Heng, Merzky, Andre, Mathias, Gerald, Partin, Alexander, Yin, Junqi, Ramanathan, Arvind, Shah, Ashka, Stern, Abraham, Stevens, Rick, Tan, Li, Titov, Mikhail, Tsaris, Aristeidis, Turilli, Matteo, Van Dam, Huub, Wan, Shunzhou, Wifling, David
Year of Publication 13.10.2020
Year of Publication 13.10.2020
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Journal Article
Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion
To, Judy, Sokol, Alexey A., French, Samuel A., Catlow, C. Richard A., Sherwood, Paul, van Dam, Huub J. J.
Published in Angewandte Chemie (27.02.2006)
Published in Angewandte Chemie (27.02.2006)
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Journal Article
The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene
Havenith, Remco W.A., van Dam, Huub J.J., van Lenthe, Joop H., Jenneskens, Leonardus W.
Published in Chemical physics (01.07.1999)
Published in Chemical physics (01.07.1999)
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Journal Article
The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene.: A comparison of multi-reference configuration interaction and perturbation theory approaches
Havenith, Remco W.A., van Dam, Huub J.J., van Lenthe, Joop H., Jenneskens, Leonardus W.
Published in Chemical physics (15.07.1999)
Published in Chemical physics (15.07.1999)
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Journal Article
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Aymen Al Saadi, Alfe, Dario, Babuji, Yadu, Bhati, Agastya, Blaiszik, Ben, Brettin, Thomas, Chard, Kyle, Chard, Ryan, Coveney, Peter, Trifan, Anda, Brace, Alex, Austin, Clyde, Foster, Ian, Gibbs, Tom, Jha, Shantenu, Keipert, Kristopher, Kurth, Thorsten, Kranzlmüller, Dieter, Lee, Hyungro, Li, Zhuozhao, Ma, Heng, Merzky, Andre, Mathias, Gerald, Partin, Alexander, Yin, Junqi, Ramanathan, Arvind, Shah, Ashka, Stern, Abraham, Stevens, Rick, Tan, Li, Titov, Mikhail, Tsaris, Aristeidis, Turilli, Matteo, Huub Van Dam, Wan, Shunzhou, Wifling, David
Published in arXiv.org (13.10.2020)
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Published in arXiv.org (13.10.2020)
Paper
Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion
To, Judy, Sokol, Alexey A., French, Samuel A., Catlow, C. Richard A., Sherwood, Paul, van Dam, Huub J. J.
Published in Angewandte Chemie (27.02.2006)
Published in Angewandte Chemie (27.02.2006)
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Journal Article