Area of research
Atomic and Molecular Physics, and Optics · Spectroscopy
Research interest
Research interests include Spectroscopy and Quantum Chemical Studies, Advanced Chemical Physics Studies, Quantum, superfluid, helium dynamics, and Advanced NMR Techniques and Applications.
A 54.6 GHz Clock Transition in Ho<sup>3+</sup> Electron Spin Qubits Assembled into a Metal–Organic Framework
A 54.6 GHz Clock Transition in Ho3+ Electron Spin Qubits Assem-bled into a Metal-Organic Framework
Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature
Using Machine Learning to Greatly Accelerate Path Integral <i>Ab Initio</i> Molecular Dynamics
Proton coupling and the multiscale kinetic mechanism of a peptide transporter
Key Factors Governing Initial Stages of Lipid Droplet Formation
Accurate p<i>K</i><sub>a</sub> Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values
Resolving the Structural Debate for the Hydrated Excess Proton in Water
Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites
A quantitative paradigm for water-assisted proton transport through proteins and other confined spaces
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water
Key computational findings reveal proton transfer as driving the functional cycle in the phosphate transporter PiPT
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra
Water-Assisted Proton Transport in Confined Nanochannels
Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale
Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules
Proton movement and coupling in the POT family of peptide transporters