Research
Research
Research
Research
1,184+ open-access research outputs.
Sulfur dioxide (SO$_2$) and nitrogen monoxide (NO) are some of the gas impurities present in the carbon dioxide (CO$_2$) separated from fume using post combustion capture process. Even in a small amou…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate k…
Recent method developments involving path integral simulations have come a long way in making these techniques practical for studying condensed phase non-equilibrium phenomena. One of the main difficu…
Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunction based methods in quantum chemist…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) …
The development of a novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determination is described. Electric permittivity or dielectric constant is a physic…
The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynam…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also …
Using GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these structures and the requ…
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still…
Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol…
With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly imp…
Temperature gradients represent energy sources that can be harvested to generate steady reaction or transport fluxes. Technological developments could lead to the transfer of free energy from heat sou…
The accurate knowledge of the thermophysical and thermodynamic properties of pure hydrogen and hydrogen mixtures plays an important role in the design and operation of many processes involved in hydro…
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantit…
An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard, this study present…
Zero and ultralow-field nuclear magnetic resonance (ZULF NMR) is an NMR modality where experiments are performed in fields at which spin-spin interactions within molecules and materials are stronger t…
Battery safety is important, yet safety limits are normally static and do not evolve as batteries degrade. Consequently, many battery systems are overengineered to meet increasingly stringent safety d…
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural change…
This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom abstractions from C2…
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