Chelation and stabilization of berkelium in oxidation state +IV
Deblonde, Gauthier J.-P., Sturzbecher-Hoehne, Manuel, Rupert, Peter B., An, Dahlia D., Illy, Marie-Claire, Ralston, Corie Y., Brabec, Jiri, de Jong, Wibe A., Strong, Roland K., Abergel, Rebecca J.
Published in Nature chemistry (01.09.2017)
Published in Nature chemistry (01.09.2017)
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Journal Article
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
Quantum Algorithm for High Energy Physics Simulations
Nachman, Benjamin, Provasoli, Davide, de Jong, Wibe A, Bauer, Christian W
Published in Physical review letters (10.02.2021)
Published in Physical review letters (10.02.2021)
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Journal Article
Exploring finite temperature properties of materials with quantum computers
Powers, Connor, Bassman Oftelie, Lindsay, Camps, Daan, de Jong, Wibe A.
Published in Scientific reports (03.02.2023)
Published in Scientific reports (03.02.2023)
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Journal Article
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory
Williams-Young, David B, Asadchev, Andrey, Popovici, Doru Thom, Clark, David, Waldrop, Jonathan, Windus, Theresa L, Valeev, Edward F, de Jong, Wibe A
Published in The Journal of chemical physics (21.06.2023)
Published in The Journal of chemical physics (21.06.2023)
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Journal Article
Simulating dirty bosons on a quantum computer
Oftelie, Lindsay Bassman, Van Beeumen, Roel, Camps, Daan, de Jong, Wibe A, Dupont, Maxime
Published in New journal of physics (01.01.2024)
Published in New journal of physics (01.01.2024)
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Journal Article
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes
Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M, Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S, de Jong, Wibe A
Published in Journal of chemical theory and computation (08.02.2022)
Published in Journal of chemical theory and computation (08.02.2022)
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Journal Article
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
Lourderaj, Upakarasamy, Sun, Rui, Kohale, Swapnil C., Barnes, George L., de Jong, Wibe A., Windus, Theresa L., Hase, William L.
Published in Computer physics communications (01.03.2014)
Published in Computer physics communications (01.03.2014)
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Journal Article
Indirect Dynamics in a Highly Exoergic Substitution Reaction
Mikosch, Jochen, Zhang, Jiaxu, Trippel, Sebastian, Eichhorn, Christoph, Otto, Rico, Sun, Rui, de Jong, Wibe A, Weidemüller, Matthias, Hase, William L, Wester, Roland
Published in Journal of the American Chemical Society (20.03.2013)
Published in Journal of the American Chemical Society (20.03.2013)
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Journal Article
Reliable modeling of the electronic spectra of realistic uranium complexes
Tecmer, Paweł, Govind, Niranjan, Kowalski, Karol, de Jong, Wibe A, Visscher, Lucas
Published in The Journal of chemical physics (21.07.2013)
Published in The Journal of chemical physics (21.07.2013)
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Journal Article
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
Developing a Computational Chemistry Framework for the Exascale Era
Richard, Ryan M., Bertoni, Colleen, Boschen, Jeffery S., Keipert, Kristopher, Pritchard, Benjamin, Valeev, Edward F., Harrison, Robert J., de Jong, Wibe A., Windus, Theresa L.
Published in Computing in science & engineering (01.03.2019)
Published in Computing in science & engineering (01.03.2019)
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