5 papers
Simulating metal complex formation and dynamics in aqueous solutions: Insights into stability, mechanism, and rates of ligand exchange
Luca Sagresti, Luca Benedetti, Kenneth M. Merz +1
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the…
Implicit solvent sample-based quantum diagonalization
Danil Kaliakin, Akhil Shajan, Fangchun Liang +1
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent…
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra +9
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum em…
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno +9
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and metha…
Cooperative and Inhibitory Ion Transport in Functionalized Angstrom-Scale Two-Dimensional Channels
Mingzhan Wang, Qinsi Xiong, Gangbin Yan +12
Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs).Besides high selectivity,…