Eigenvector centrality for characterization of protein allosteric pathways
Negre, Christian F. A., Morzan, Uriel N., Hendrickson, Heidi P., Pal, Rhitankar, Lisi, George P., Loria, J. Patrick, Rivalta, Ivan, Ho, Junming, Batista, Victor S.
Published in Proceedings of the National Academy of Sciences - PNAS (26.12.2018)
Published in Proceedings of the National Academy of Sciences - PNAS (26.12.2018)
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Journal Article
Detecting multiple communities using quantum annealing on the D-Wave system
Negre, Christian F A, Ushijima-Mwesigwa, Hayato, Mniszewski, Susan M
Published in PloS one (13.02.2020)
Published in PloS one (13.02.2020)
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Journal Article
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
Fattebert, Jean-Luc, Negre, Christian F A, Finkelstein, Joshua, Mohd-Yusof, Jamaludin, Osei-Kuffuor, Daniel, Wall, Michael E, Zhang, Yu, Bock, Nicolas, Mniszewski, Susan M
Published in The Journal of chemical physics (28.03.2024)
Published in The Journal of chemical physics (28.03.2024)
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Journal Article
Reduction of the molecular hamiltonian matrix using quantum community detection
Mniszewski, Susan M., Dub, Pavel A., Tretiak, Sergei, Anisimov, Petr M., Zhang, Yu, Negre, Christian F. A.
Published in Scientific reports (18.02.2021)
Published in Scientific reports (18.02.2021)
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Journal Article
Quantum-Based Molecular Dynamics Simulations Using Tensor Cores
Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
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Journal Article
Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics
Negre, Christian F A, Wall, Michael E, Niklasson, Anders M N
Published in The Journal of chemical physics (21.02.2023)
Published in The Journal of chemical physics (21.02.2023)
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Journal Article
Quantum isomer search
Terry, Jason P, Akrobotu, Prosper D, Negre, Christian F A, Mniszewski, Susan M
Published in PloS one (01.01.2020)
Published in PloS one (01.01.2020)
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Journal Article
Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics
Niklasson, Anders M. N., Negre, Christian F. A.
Published in The Journal of chemical physics (21.04.2023)
Published in The Journal of chemical physics (21.04.2023)
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Journal Article
Surface Studies of β‑1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape
Singh, Himanshu, Negre, Christian F. A., Redondo, Antonio, Perriot, Romain
Published in Crystal growth & design (01.05.2024)
Published in Crystal growth & design (01.05.2024)
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Journal Article
Computing molecular excited states on a D-Wave quantum annealer
Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Kumar, Ashutosh, Negre, Christian F. A., Anisimov, Petr M., Tretiak, Sergei, Dub, Pavel A.
Published in Scientific reports (22.09.2021)
Published in Scientific reports (22.09.2021)
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Journal Article
Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective
Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N
Published in Journal of chemical theory and computation (13.04.2021)
Published in Journal of chemical theory and computation (13.04.2021)
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Journal Article
S0‑State Model of the Oxygen-Evolving Complex of Photosystem II
Pal, Rhitankar, Negre, Christian F. A, Vogt, Leslie, Pokhrel, Ravi, Ertem, Mehmed Z, Brudvig, Gary W, Batista, Victor S
Published in Biochemistry (Easton) (05.11.2013)
Published in Biochemistry (Easton) (05.11.2013)
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Journal Article
A QUBO formulation for top-τ eigencentrality nodes
Akrobotu, Prosper D, James, Tamsin E, Negre, Christian F A, Mniszewski, Susan M
Published in PloS one (14.07.2022)
Published in PloS one (14.07.2022)
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Journal Article
Variational quantum eigensolver with reduced circuit complexity
Zhang, Yu, Cincio, Lukasz, Negre, Christian F. A., Czarnik, Piotr, Coles, Patrick J., Anisimov, Petr M., Mniszewski, Susan M., Tretiak, Sergei, Dub, Pavel A.
Published in npj quantum information (12.08.2022)
Published in npj quantum information (12.08.2022)
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Journal Article
Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates
Negre, Christian F. A, Young, Karin J, Oviedo, Ma. Belén, Allen, Laura J, Sánchez, Cristián G, Jarzembska, Katarzyna N, Benedict, Jason B, Crabtree, Robert H, Coppens, Philip, Brudvig, Gary W, Batista, Victor S
Published in Journal of the American Chemical Society (19.11.2014)
Published in Journal of the American Chemical Society (19.11.2014)
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Journal Article