Research
Research
Research
Research
46+ open-access research outputs.
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significan…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol e…
We present extensive \emph{ab initio} path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2\leq r…
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized final states with respec…
Electrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as promising candidate…
We explore the recently introduced $\eta$-ensemble approach to compute the free energy directly from \emph{ab initio} path integral Monte Carlo (PIMC) simulations [T.~Dornheim \emph{et al.}, arXiv:240…
The evolution of photosynthetic reaction centers (RCs) from anoxygenic bacteria to oxygenic cyanobacteria and plants reflects their structural and functional adaptation to environmental conditions. Ch…
Identifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have become a powerful tool to…
Photochemistry and photophysics processes involve structures far from equilibrium. In these reactions, there is often strong coupling between nuclear and electronic degrees of freedom. For first-row t…
Experimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic i…
Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook o…
Numerical implementation of an explicit phonon bath requires a large number of oscillator modes in order to maintain oscillators at the initial temperature when modeling energy relaxation processes. A…
Coherence maps (CMs) in multidimensional spectroscopy report total interference of all quantum coherent pathways. Detailed understanding of how this interference manifests spectroscopically is vital f…
Complex multidimensional stochastic dynamics can be approximately described as diffusion along reaction coordinates (RCs). If the RCs are optimally selected, the diffusive model allows one to compute …
Heterostructured Au/CuS nanocrystals (NCs) exhibit localized surface plasmon resonance (LSPR) centered at two different wavelengths (551 nm and 1051 nm) with a slight broadening compared to respective…
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) meth…
Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction coordinate is often …
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available for 2-component calcul…
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. The "Graphormer-V2" could attain bett…
We design a neural network Ansatz for variationally finding the ground-state wave function of the Homogeneous Electron Gas, a fundamental model in the physics of extended systems of interacting fermio…
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