Research
Research
Research
Research
89+ open-access research outputs.
This paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive Mod…
Symmetry is one of the most beautiful yet mysterious concepts in science. In chemical systems, presence of local symmetries at specific fragments often serve as driving forces behind many physicochemi…
A diene-transmissive hetero-Diels-Alder strategy, grounded in previous experimental works and employing boronated dienophiles, is proposed for the synthesis of boron-bearing octahydroquinolines. To as…
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made t…
Quantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be non-lin…
Broadband measurements of glycidaldehyde in the frequency ranges 75-170 and 500-750 GHz were recorded to extend previous analyses of its pure rotational spectrum in the microwave region. The rotationa…
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical …
Harnessing natural evaporation offers a sustainable and untapped pathway for next-generation energy technologies. Here, we present a unified physical and experimental framework for evaporation-driven …
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of ne…
Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of t…
The reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular El…
Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current…
Recent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. {\em Ab initio} cavity quantum electrodynamics (QED) calcu…
Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is oft…
We propose an array of ultracold polar molecules as a platform to study alignment transport between molecules. We envision a polar molecule being aligned with an intense off-resonant laser field whose…
In-situ X-ray scattering monitoring is carried out during temperature annealing on different densified SiO$_2$ glasses. Density fluctuations and intermediate range coherence from x-ray scattering (SAX…
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capabil…
Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the scarcit…
Understanding the spatial distribution of P1 centers is crucial for diamond-based sensors and quantum devices. P1 centers serve as a polarization source for DNP quantum sensing and play a significant …
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