Research
Research
Research
Research
96+ 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…
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water a…
We study the strong-field interaction of a helical bi-chromatic pump with an anisotropic and inhomogeneous molecular system in the form of planar distribution of radially aligned molecular ensemble. T…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total de…
Degradation mode analysis (DMA) is widely used to decompose capacity fade into loss of lithium inventory (LLI) and loss of active material (LAM) from low-rate voltage-capacity data. Yet the measured t…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging d…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting mol…
Recently, the coherent modified Redfield theory (CMRT) has been widely used to simulate the excitation-energy-transfer (EET) processes in photosynthetic systems. However, the numerical simulation of t…
Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of …
The endpoint slippage analysis can be used to quantify the reduction and oxidation side-reactions occurring in rechargeable batteries. Application of this technique often disregards the interference o…
Advanced X-ray spectroscopic techniques are widely recognized as state-of-the-art tools for probing the electronic structure, bonding, and chemical environments of the heaviest elements in the periodi…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeli…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the…
In this work, we systematically investigate the impact of ambient noise intensity on the rate modifications of ground-state chemical reactions in an optical cavity under vibrational strong-coupling co…
The GERG-2008 equation of state is the approved ISO standard (ISO 20765-2) for the calculation of thermophysical properties of natural gas mixtures. The composition of natural gas can vary considerabl…
The injection of hydrogen into the natural-gas grid is an alternative during the process of a gradual decarbonization of the heat and power supply. When dealing with hydrogen-enriched natural gas mixt…
CO2 hydrogenation to hydrocarbon refers to an indirect pathway of CO2 utilization. Among them, the conversion of CO2 with green H2 to sustainable aviation fuel (SAF) with high energy density has gaine…
Differential elastic electron scattering cross sections of trichlorofluoromethane $\mathrm{(CCl_3F)}$ were measured for the first time over a broad energy range spanning 30 eV to 800 eV in the angular…
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, a…
The successful application of machine learning (ML) in catalyst design relies on high-quality and diverse data to ensure effective generalization to novel compositions, thereby aiding in catalyst disc…
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