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Decoupled peak property learning for efficient and interpretable electronic circular dichroism spectrum prediction.
Nat Comput Sci
January 2025
AI for Science (AI4S)-Preferred Program, Peking University Shenzhen Graduate School, Shenzhen, China.
Electronic circular dichroism (ECD) spectra contain key information about molecular chirality by discriminating the absolute configurations of chiral molecules, which is crucial in asymmetric organic synthesis and the drug industry. However, existing predictive approaches lack the consideration of ECD spectra owing to the data scarcity and the limited interpretability to achieve trustworthy prediction. Here we establish a large-scale dataset for chiral molecular ECD spectra and propose ECDFormer for accurate and interpretable ECD spectrum prediction.
View Article and Find Full Text PDFIdentification of acetylcholinesterase inhibitors and stability analysis of THC@HP-β-CD inclusion complex: A comprehensive computational study.
Talanta
December 2024
Department of Pathology, College of Medicine, King Khalid University, Asir, 61421, Saudi Arabia; Forensic Medicine and Clinical Toxicology Department, Mansoura University, Egypt. Electronic address:
Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.
View Article and Find Full Text PDFEnhancing Initial State Overlap through Orbital Optimization for Faster Molecular Electronic Ground-State Energy Estimation.
Phys Rev Lett
December 2024
Quantum Lab, Boehringer Ingelheim, 55218 Ingelheim am Rhein, Germany.
The phase estimation algorithm is crucial for computing the ground-state energy of a molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the overlap between the Hamiltonian's ground state and an initial state, which tends to decay exponentially with system size. We showcase a practical orbital optimization scheme to alleviate this issue.
View Article and Find Full Text PDFEnhancing Reverse Intersystem Crossing in TSCT-TADF Emitters: Heavy Atom Modulation of Multiresonance Acceptors.
J Phys Chem A
January 2025
Institute of Nanoscience and Engineering, Henan University, Kaifeng, Henan 475004, China.
With the rapid development of thermally activated delayed fluorescence (TADF) materials, achieving efficient reverse intersystem crossing (RISC) to mitigate triplet-triplet annihilation has emerged as a prominent research focus. This study investigates five derivative molecules, featuring varied bridging atoms/groups (O, S, Se, -CH-), designed from the reported TADF molecule with through-space charge transfer (TSCT) properties. Utilizing time-dependent density functional theory coupled with a PCM solution model, their excited state behaviors were simulated in a toluene environment.
View Article and Find Full Text PDFOptimization of nonlinear properties of COLi-doped alkalides group I/III doping for unprecedented charge transfer and advancements in optoelectronics.
Phys Chem Chem Phys
January 2025
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan.
The design and synthesis of nonlinear optical (NLO) materials are rapidly growing fields in optoelectronics. Considering the high demand for newly designed materials with superior optoelectronic characteristics, we investigated the doping process of Group-IIIA elements (namely, B, Al and Ga) onto alkali metal (AM = Li, Na and K)-supported COLi (AM@COLi) complexes to enhance their NLO response. The AM-COLi complexes retained their structural features following interaction with the Group-IIIA elements.
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