1 citations · 1 across the 1 of their papers we have counts for
12 papers
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
Ethan Abraham, Martin Z. Bazant, Troy Van Voorhis
Although coupled ion-electron transfer (CIET) has emerged as a powerful framework to rationalize the kinetics of Faradaic reactions, its mechanism has lacked a fully microscopic, f…
Modeling the Effect of C/O Ratio on Complex Carbon Chemistry in Cold Molecular Clouds
Alex N. Byrne, Christopher N. Shingledecker, Edwin A. Bergin +5
Elemental abundances, which are often depleted with respect to the solar values, are important input parameters for kinetic models of interstellar chemistry. In particular, the amo…
How to use quantum computers for biomolecular free energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg +18
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide ran…
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
Unification of Finite Symmetries in Simulation of Many-body Systems on Quantum Computers
Victor M. Bastidas, Nathan Fitzpatrick, K. J. Joven +5
Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can results in significant…
Clifford circuit based heuristic optimization of fermion-to-qubit mappings
Jeffery Yu, Yuan Liu, Sho Sugiura +2
Simulation of interacting fermionic Hamiltonians is one of the most promising applications of quantum computers. However, the feasibility of analysing fermionic systems with a quan…