30 citations · 53 across the 6 of their papers we have counts for
7 papers
Multi-site Reaction Dynamics Through Multi-fragment Density Matrix Embedding
Chenghan Li, Junjie Yang, Xing Zhang +1
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure…
Using hyper-optimized tensor networks and first-principles electronic structure to simulate experimental properties of the giant {Mn84} torus
Dian-Teng Chen, Phillip Helms, Ashlyn R. Hale +7
The single-molecule magnet {Mn84} is a challenge to theory due to its high nuclearity. Building on our prior work which characterized the structure of the spectrum of this magnet,…
Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, Xing Zhang +1
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum m…
Understanding the Essential Nature of the Hydrated Excess Proton Through Simulation and Interpretation of Recent Spectroscopic Experiments
Paul B. Calio, Chenghan Li, Gregory A. Voth
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). I…
The Hopping Mechanism of the Hydrated Excess Proton and Its Contribution to Proton Diffusion in Water
Christopher Arnsten, Chen Chen, Paul B. Calio +2
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of conce…
Water Assisted Proton Transport in Confined Nanochannels
Xinyou Ma, Chenghan Li, Alex B. F. Martinson +1
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein…
Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model
Q. Chen, J. Chang, L. Ma +6
Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here for the first t…