Research
Research
Research
Research
1,218+ open-access research outputs.
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. T…
The transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform in…
The thermal cis-trans isomerization around the C$_{13}$=C$_{14}$ double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bending motions. We apply …
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system…
While host-guest co-crystals are well established, and co-amorphous solids are recognized in materials science, the concept of a host-guest co-amorphous structure remains largely unexplored. A potenti…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is…
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorou…
We simulate a third-order nonlinear signal in a pump-probe spectroscopy from the interference between first- and second-order wavepackets (WPs), as well as from a state-to-state transition for Stokes …
Electronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions, play fundamental r…
This book provides an introduction to path integral methods and their application to modeling atomistic processes. The book covers both the foundational theory and recently developed simulation techni…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecula…
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging bec…
Microalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In t…
Solid state nuclear magnetic resonance (ss-NMR) is one of the most sensitive and popular techniques for structure elucidation in geometrically complex crystalline materials, such as zeolites. Synergis…
Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inver…
Determining the chemical structure for a single molecule on surface from spectroscopic data represents a challenging high-dimensional inverse problem. Tip-enhanced Raman spectroscopy (TERS) enables ch…
Pulsed Dynamic Nuclear Polarization (DNP) is currently receiving substantial interest as a means to enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) by …
Norrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and dent…
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-proces…
How stochastic, microscopic events generate deterministic, macroscopic properties is a fundamental question in physics. We address this question by developing a quantum master equation model for conce…
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