相关论文: Quantum Computing for Electronic Circular Dichrois…
Chiral molecules show differences in their chemical and optical properties due to different spatial arrangements of the atoms in the two enantiomers. A common way to optically differentiate them is to detect the disparity in the absorption…
We present the new planar extrinsic chirality metamaterial (ECM) design that manifests giant circular dichroism (CD) in the visible spectrum range rather than usual near-infrared and terahertz range. Effects of incident beam angles and…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Circular dichroism (CD), induced by chirality, is an important tool for manipulating light or for characterizing morphology of molecules, proteins, crystals and nano-structures. CD is manifested over a wide size-range, from molecules to…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Chiral discrimination of enantiomeric biomolecules is vital in chemistry, biology, and medicine. Conventional methods, relying on circularly polarized light, face weak chiroptical signals and potential photodamage. Despite extensive efforts…
We present a unified description of several methods of chiral discrimination based exclusively on electric-dipole interactions. It includes photoelectron circular dichroism (PECD), enantio-sensitive microwave spectroscopy (EMWS),…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
In the close vicinity of a chiral nanostructure, the circular dichroism of a biomolecule could be greatly enhanced, due to the interaction with the local superchiral fields. Modest enhancement of optical activity using a planar…
Recent experiments have probed the chiral properties of semiconductor nanocrystal (NC) quantum dots (QDs), but understanding the circular dichroism lineshape, excitonic features, and ligand induction mechanism remains a challenge. We…
Photoelectron circular dichroism (PECD) is a method whereby randomly oriented chiral molecules are irradiated by circularly-polarized light, photoionizing electrons, which are measured in a momentum-resolved manner. This scheme permits…
DNA and proteins are chiral: their three-dimensional structure cannot be superimposed with its mirror image. Circular dichroism spectroscopy is widely used to characterize chiral compounds, but data interpretation is difficult in the case…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
Circular dichroism (CD) is absorption difference of right-hand and left-hand circularly polarized light by components. CD spectroscopy technique is an important tool for detecting molecular chirality, but the molecular circular dichroism…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D conformers accessible to the molecule without changing its 2D…
Enantiodetection is an important and challenging task across natural science. Nowadays, some chiroptical methods of enantiodetection based on decoherence-free cyclic three-level models of chiral molecules can reach the ultimate limit of the…