PluginPlay: Enabling exascale scientific software one module at a time
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
Published in The Journal of chemical physics (14.05.2023)
Published in The Journal of chemical physics (14.05.2023)
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Journal Article
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
Keçeli, Murat, Elliott, Sarah N., Li, Yi-Pei, Johnson, Matthew S., Cavallotti, Carlo, Georgievskii, Yuri, Green, William H., Pelucchi, Matteo, Wozniak, Justin M., Jasper, Ahren W., Klippenstein, Stephen J.
Published in Proceedings of the Combustion Institute (2019)
Published in Proceedings of the Combustion Institute (2019)
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Journal Article
ELSI — An open infrastructure for electronic structure solvers
Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker
Published in Computer physics communications (01.11.2020)
Published in Computer physics communications (01.11.2020)
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Journal Article
SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package
Keçeli, Murat, Corsetti, Fabiano, Campos, Carmen, Roman, Jose E., Zhang, Hong, Vázquez‐Mayagoitia, Álvaro, Zapol, Peter, Wagner, Albert F.
Published in Journal of computational chemistry (15.08.2018)
Published in Journal of computational chemistry (15.08.2018)
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Journal Article
Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
Hermes, Matthew R, Keçeli, Murat, Hirata, So
Published in The Journal of chemical physics (21.06.2012)
Published in The Journal of chemical physics (21.06.2012)
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Journal Article
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method
Elliott, Sarah N., Keçeli, Murat, Ghosh, Manik K., Somers, Kieran P., Curran, Henry J., Klippenstein, Stephen J.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.02.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.02.2023)
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Journal Article
Exploring the anharmonic vibrational structure of carbon dioxide trimers
Ruiz, Jesus, Misa, Kyle, Seshappan, Arabi, Keçeli, Murat, Sode, Olaseni
Published in The Journal of chemical physics (14.04.2021)
Published in The Journal of chemical physics (14.04.2021)
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Journal Article
Understanding the anharmonic vibrational structure of the carbon dioxide dimer
Maystrovsky, Samuel, Keçeli, Murat, Sode, Olaseni
Published in The Journal of chemical physics (14.04.2019)
Published in The Journal of chemical physics (14.04.2019)
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Journal Article
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
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials
Kocaba, Tu bey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem
Published in Nanoscale (18.05.2023)
Published in Nanoscale (18.05.2023)
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Journal Article
Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials
Demiroğlu, İlker, Karaaslan, Yenal, Kocabaş, Tuğbey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem
Published in Journal of physical chemistry. C (08.07.2021)
Published in Journal of physical chemistry. C (08.07.2021)
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Journal Article
Fermi resonance in solid CO2 under pressure
Sode, Olaseni, Keçeli, Murat, Yagi, Kiyoshi, Hirata, So
Published in The Journal of chemical physics (21.02.2013)
Published in The Journal of chemical physics (21.02.2013)
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Journal Article
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
Elliott, Sarah N., Moore, Kevin B., Copan, Andreas V., Keçeli, Murat, Cavallotti, Carlo, Georgievskii, Yuri, Schaefer, Henry F., Klippenstein, Stephen J.
Published in Proceedings of the Combustion Institute (2021)
Published in Proceedings of the Combustion Institute (2021)
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Journal Article
Systematically derived thermodynamic properties for alkane oxidation
Elliott, Sarah N., Moore, Kevin B., Copan, Andreas V., Georgievskii, Yuri, Keçeli, Murat, Somers, Kieran P., Ghosh, Manik K., Curran, Henry J., Klippenstein, Stephen J.
Published in Combustion and flame (01.11.2023)
Published in Combustion and flame (01.11.2023)
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Journal Article
Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory
Fang, Zongtang, Both, Johan, Li, Shenggang, Yue, Shuwen, Aprà, Edoardo, Keçeli, Murat, Wagner, Albert F, Dixon, David A
Published in Journal of chemical theory and computation (09.08.2016)
Published in Journal of chemical theory and computation (09.08.2016)
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Journal Article