Search Results - "Negre, F."

Eigenvector centrality for characterization of protein allosteric pathways by 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.

“…Determining the principal energy-transfer pathways responsible for allosteric communication in biomolecules remains challenging, partially due to the intrinsic…”
Get full text

Detecting multiple communities using quantum annealing on the D-Wave system by Negre, Christian F A, Ushijima-Mwesigwa, Hayato, Mniszewski, Susan M

“…A very important problem in combinatorial optimization is the partitioning of a network into communities of densely connected nodes; where the connectivity…”
Get full text

Reduction of the molecular hamiltonian matrix using quantum community detection by Mniszewski, Susan M., Dub, Pavel A., Tretiak, Sergei, Anisimov, Petr M., Zhang, Yu, Negre, Christian F. A.

“…Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact…”
Get full text

Controlled precision QUBO-based algorithm to compute eigenvectors of symmetric matrices by Krakoff, Benjamin, Mniszewski, Susan M, Negre, Christian F A

“…We describe an algorithm to compute the extremal eigenvalues and corresponding eigenvectors of a symmetric matrix which is based on solving a sequence of…”
Get full text

Computing molecular excited states on a D-Wave quantum annealer by Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Kumar, Ashutosh, Negre, Christian F. A., Anisimov, Petr M., Tretiak, Sergei, Dub, Pavel A.

“…The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this…”
Get full text

A QUBO formulation for top-τ eigencentrality nodes by Akrobotu, Prosper D, James, Tamsin E, Negre, Christian F A, Mniszewski, Susan M

“…The efficient calculation of the centrality or "hierarchy" of nodes in a network has gained great relevance in recent years due to the generation of large…”
Get full text

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores by Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

“…Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in…”
Get full text

Variational quantum eigensolver with reduced circuit complexity by Zhang, Yu, Cincio, Lukasz, Negre, Christian F. A., Czarnik, Piotr, Coles, Patrick J., Anisimov, Petr M., Mniszewski, Susan M., Tretiak, Sergei, Dub, Pavel A.

“…The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenstates of a given Hamiltonian on noisy intermediate-scale…”
Get full text

S0‑State Model of the Oxygen-Evolving Complex of Photosystem II by Pal, Rhitankar, Negre, Christian F. A, Vogt, Leslie, Pokhrel, Ravi, Ertem, Mehmed Z, Brudvig, Gary W, Batista, Victor S

“…The S0 → S1 transition of the oxygen-evolving complex (OEC) of photosystem II is one of the least understood steps in the Kok cycle of water splitting. We…”
Get full text

Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital by Ding, Wendu, Negre, Christian F. A, Vogt, Leslie, Batista, Victor S

“…A mechanism for electronic rectification under low bias potentials is elucidated for the prototype molecule HS-phenyl-amide-phenyl-SH. We apply density…”
Get full text

Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors by 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

“…Upon electrochemical oxidation of the precursor complexes [Cp*Ir(H2O)3]SO4 (1) or [(Cp*Ir)2(OH)3]OH (2) (Cp* = pentamethylcyclopentadienyl), a blue layer of…”
Get full text

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective by Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

“…We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure…”
Get full text

Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates by 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

“…We find that crystallographically resolved Ti17O24(OPr i )20 nanoparticles, functionalized by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin…”
Get full text

Quantum isomer search by Terry, Jason P, Akrobotu, Prosper D, Negre, Christian F A, Mniszewski, Susan M

“…Isomer search or molecule enumeration refers to the problem of finding all the isomers for a given molecule. Many classical search methods have been developed…”
Get full text

Crucial Role of Nuclear Dynamics for Electron Injection in a Dye–Semiconductor Complex by Monti, Adriano, Negre, Christian F. A, Batista, Victor S, Rego, Luis G. C, de Groot, Huub J. M, Buda, Francesco

“…We investigate the electron injection from a terrylene-based chromophore to the TiO2 semiconductor bridged by a recently proposed phenyl-amide-phenyl molecular…”
Get full text

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations by Negre, Christian F. A, Mniszewski, Susan M, Cawkwell, Marc J, Bock, Nicolas, Wall, Michael E, Niklasson, Anders M. N

“…We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based…”
Get full text

Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells by Oviedo, M. Belén, Zarate, Ximena, Negre, Christian F. A, Schott, Eduardo, Arratia-Pérez, Ramiro, Sánchez, Cristián G

“…On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences…”
Get full text

Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation by Mniszewski, Susan M, Perriot, Romain, Rubensson, Emanuel H, Negre, Christian F. A, Cawkwell, Marc J, Niklasson, Anders M. N

“…Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer…”
Get full text

Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N‑Phenylbenzamide by Ding, Wendu, Koepf, Matthieu, Koenigsmann, Christopher, Batra, Arunabh, Venkataraman, Latha, Negre, Christian F. A., Brudvig, Gary W., Crabtree, Robert H., Schmuttenmaer, Charles A., Batista, Victor S.

“…We report a systematic computational search of molecular frameworks for intrinsic rectification of electron transport. The screening of molecular rectifiers…”
Get full text

Dynamical simulation of the optical response of photosynthetic pigments by Oviedo, M Belén, Negre, Christian F A, Sánchez, Cristián G

“…From time integration of the electron dynamics under a density functional tight binding Hamiltonian in the presence of external time varying electric fields,…”
Get more information