Research
Research
Research
Research
29+ open-access research outputs.
This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based intera…
As a result of the wide span of uncertainties and input variables considered in recent peer-reviewed studies on hydrogen supply chains, consensus and generalized insight are hard to derive. This work …
Phosphatidylinositol phosphates (PIPs) are membrane phospholipids that play crucial roles in a wide range of cellular functions. However, there is a dearth of experimental data in the literature on PI…
We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our a…
We present an automated data-collection pipeline involving a convolutional neural network and a large language model to extract user-specified tabular data from peer-reviewed literature. The pipeline …
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA,…
Darcy's law for porous media transport is given a new local thermodynamic basis in terms of the grand potential of confined fluids. The local effective pressure gradient is determined using non-equili…
The capability of current force fields to reproduce RNA structural dynamics is limited. Several methods have been developed to take advantage of experimental data in order to enforce agreement with ex…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortu…
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal o…
Redox processes are important in chemistry, with applications in biomedicine, chemical analysis, among others. As many redox experiments are also performed at a fixed value of pH, having an efficient …
We explore excitonic energy transfer dynamics in a molecular dimer system coupled to both structured and unstructured oscillator environments. By extending the reaction coordinate master equation tech…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in ea…
Compound-specific stable carbon isotope ratios for phenolic compounds in secondary particulate organic matter (POM) formed by photooxidation of toluene were studied. Secondary POM generated by photoox…
Using a Ramsey-type setup, the lambda-doublet transition in the $J=1,\, \Omega=1$ level of the $a^3\Pi$ state of CO was measured to be 394 064 870(10) Hz. In our molecular beam apparatus, a beam of me…
The conversion of heat into current can be obtained by a process with two stages. In the first one, the heat is used for distilling a solution and obtaining two flows with different concentrations. In…
Pressure broadening and pressure shift coefficients for 127I2 (diatomic iodine) in the presence of various buffer gases were determined respectively from the line-widths and line-center shifts observe…
In a medium where a photoreactive species produces N equally photoreactive radicals, by combining the Lambert-Beer law for the decay of light intensity, as a beam propagates into the medium, with the …
Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H2+, namely the one-electron two-fixed-center problem. These are given for the homonuclear c…
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