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
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
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
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
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
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
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
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
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
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
Graph-based linear scaling electronic structure theory
Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., Djidjev, Hristo
Published in The Journal of chemical physics (21.06.2016)
Published in The Journal of chemical physics (21.06.2016)
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Journal Article
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
Ding, Wendu, Negre, Christian F. A, Vogt, Leslie, Batista, Victor S
Published in Journal of chemical theory and computation (12.08.2014)
Published in Journal of chemical theory and computation (12.08.2014)
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Journal Article
Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors
Blakemore, James D, Mara, Michael W, Kushner-Lenhoff, Maxwell N, Schley, Nathan D, Konezny, Steven J, Rivalta, Ivan, Negre, Christian F. A, Snoeberger, Robert C, Kokhan, Oleksandr, Huang, Jier, Stickrath, Andrew, Tran, Lan Anh, Parr, Maria L, Chen, Lin X, Tiede, David M, Batista, Victor S, Crabtree, Robert H, Brudvig, Gary W
Published in Inorganic chemistry (18.02.2013)
Published in Inorganic chemistry (18.02.2013)
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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
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
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
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations
Negre, Christian F. A, Mniszewski, Susan M, Cawkwell, Marc J, Bock, Nicolas, Wall, Michael E, Niklasson, Anders M. N
Published in Journal of chemical theory and computation (12.07.2016)
Published in Journal of chemical theory and computation (12.07.2016)
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Journal Article