Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
Bauman, Nicholas P, Bylaska, Eric J, Krishnamoorthy, Sriram, Low, Guang Hao, Wiebe, Nathan, Granade, Christopher E, Roetteler, Martin, Troyer, Matthias, Kowalski, Karol
Published in The Journal of chemical physics (07.07.2019)
Published in The Journal of chemical physics (07.07.2019)
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Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations
Odoh, Samuel O, Bylaska, Eric J, de Jong, Wibe A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.11.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.11.2013)
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Journal Article
Importance of Counteranions on the Hydration Structure of the Curium Ion
Atta-Fynn, Raymond, Bylaska, Eric J, de Jong, Wibe A
Published in The journal of physical chemistry letters (03.07.2013)
Published in The journal of physical chemistry letters (03.07.2013)
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Journal Article
Periodic plane-wave electronic structure calculations on quantum computers
Song, Duo, Bauman, Nicholas P., Prawiroatmodjo, Guen, Peng, Bo, Granade, Cassandra, Rosso, Kevin M., Low, Guang Hao, Roetteler, Martin, Kowalski, Karol, Bylaska, Eric J.
Published in Materials theory (01.12.2023)
Published in Materials theory (01.12.2023)
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High performance computational chemistry: An overview of NWChem a distributed parallel application
Kendall, Ricky A., Aprà, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, T.P., Windus, Theresa L., Wong, Adrian T.
Published in Computer physics communications (01.06.2000)
Published in Computer physics communications (01.06.2000)
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Journal Article
Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution
Valiev, Marat, Bylaska, Eric J, Dupuis, Michel, Tratnyek, Paul G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.03.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.03.2008)
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Journal Article
Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry
Song, Duo, Bylaska, Eric J., Sushko, Maria L., Rosso, Kevin M.
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism
Gong, Li, Chen, Jingting, Hu, Yao, He, Kai, Bylaska, Eric J., Tratnyek, Paul G., He, Feng
Published in Environmental science & technology (04.07.2023)
Published in Environmental science & technology (04.07.2023)
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Iron Vacancies Accommodate Uranyl Incorporation into Hematite
McBriarty, Martin E, Kerisit, Sebastien, Bylaska, Eric J, Shaw, Samuel, Morris, Katherine, Ilton, Eugene S
Published in Environmental science & technology (05.06.2018)
Published in Environmental science & technology (05.06.2018)
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Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
Perdew, John P., Chowdhury, Shah Tanvir ur Rahman, Shahi, Chandra, Kaplan, Aaron D., Song, Duo, Bylaska, Eric J.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.01.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.01.2023)
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Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States
Bauman, Nicholas P, Liu, Hongbin, Bylaska, Eric J, Krishnamoorthy, Sriram, Low, Guang Hao, Granade, Christopher E, Wiebe, Nathan, Baker, Nathan A, Peng, Bo, Roetteler, Martin, Troyer, Matthias, Kowalski, Karol
Published in Journal of chemical theory and computation (12.01.2021)
Published in Journal of chemical theory and computation (12.01.2021)
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Journal Article
Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN)
Seenthia, Nourin I., Bylaska, Eric J., Pignatello, Joseph J., Tratnyek, Paul G., Beal, Samuel A., Xu, Wenqing
Published in Environmental science & technology (28.05.2024)
Published in Environmental science & technology (28.05.2024)
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