Related papers: Quantum Computing for Electronic Circular Dichrois…
The emergence of optical circular dichroism in chiral nanoscale and molecular systems provides not only a way for analyzing the sample chirality itself but also additional degrees of freedom in manipulating light. Such manipulation can be…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The circular dichroism (ICD) induced from interaction of chiral molecules with achiral plasmonic metal nanostructures has improved sensitivity of molecular chirality detection. Although experimental results have presented several orders…
Quantum computers have been proposed as a solution for efficiently solving non-linear differential equations (DEs), a fundamental task across diverse technological and scientific domains. However, a crucial milestone in this regard is to…
The need to acquire multiple angle-resolved electron energy loss spectra (EELS) is one of the several critical challenges associated with electron magnetic circular dichroism (EMCD) experiments. If the experiments are performed by scanning…
I summarize two recent applications of chiral perturbation theory to electromagnetic reactions on deuterium: elastic electron-deuteron scattering, and Compton scattering on deuterium. Both calculations have now been carried out to three…
Chirality is a fundamental molecular property that governs stereospecific behavior in chemistry and biology. Capturing chirality in machine learning models remains challenging due to the geometric complexity of stereochemical relationships…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The near-field interaction of plasmonic nanostructures and chiral molecules induces circular dichroism in achiral nanostructure. The induced circular dichroism (ICD) strength is several orders greater than the molecular inherent CD (MCD),…
Optical chirality is central to many industrial photonic technologies including enantiomer identification, ellipsometry-based tomography and spin multiplexing in optical communication. However, a substantial chiral response requires a…
We have analysed a number of experimental geometries (two and three-beam geometry, general systematic row setup, zone axis orientation) for the electron magnetic circular dichroism measurements (EMCD). The effect of asymmetries in those…
The differential response of chiral molecules to incident left- and right- handed circularly polarized light is used for sensing the handedness of molecules. Currently, significant effort is directed towards enhancing weak differential…
Endocrine-disrupting chemicals (EDCs) threaten human health, ecosystems, and biodiversity by interfering with hormonal signaling pathways conserved across vertebrates. Traditional in vivo assays are costly and time-consuming, limiting their…