216 citations · 316 across the 7 of their papers we have counts for
7 papers
Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing
Gabriel Greene-Diniz, David Zsolt Manrique, Wassil Sennane +7
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, espe…
Quantum Computational Quantification of Protein-Ligand Interactions
Josh John Mellor Kirsopp, Cono Di Paola, David Zsolt Manrique +7
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Mat…
Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals
Kentaro Yamamoto, David Zsolt Manrique, Irfan Khan +2
Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we…
Momentum-Space Unitary Coupled Cluster and Translational Quantum Subspace Expansion for Periodic Systems on Quantum Computers
David Zsolt Manrique, Irfan T. Khan, Kentaro Yamamoto +2
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary…
A Three State NDI Switch: Integration of Pendant Redox Unit for Conductance Tuning
Y. Li, M. Baghernejad, Q. Al-Galiby +9
We studied charge transport phenomena through a core substituted naphthalenediimide (NDI) single-molecule junctions using the electrochemical STM-based break junction technique in…
A quantum circuit rule for interference effects in single-molecule electrical junctions
David Zsolt Manrique, Cancan Huang, Masoud Baghernejad +9
A quantum circuit rule for combining quantum interference (QI) effects in the conductive properties of oligo(phenyleneethynylene) (OPE)-type molecules possessing three aromatic rin…
Effects of asymmetric contacts on single molecule conductances of HS(CH2)nCOOH in nano-electrical junctions
S. Martin, D. Manrique, V. M. Garcia-Suarez +4
A scanning tunnelling microscope has been used to determine the conductance of single molecular wires with the configuration X-bridge-X, X-bridge-Y and Y-bridge-Y (X = thiol termin…