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Concentration-Dependent Control of the Band Gap Energy of a Low-Dimensional Lepidocrocite Titanate.
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Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States.
Recently, we reported on the simple, scalable synthesis of quantum-confined one-dimensional (1D) lepidocrocite titanate nanofilaments (1DLs). Herein, we show, using solid-state UV-vis spectroscopy, that reducing the concentration of aqueous 1DL colloidal suspensions from 40 to 0.01 g/L increases the band gap energy and light absorption onset of dried filtered films from ≈3.
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J Mol Graph Model
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Institute of Chemical Physics after A.B. Nalbandyan of NAS RA, 5/2 P. Sevak St., Yerevan, 0014, Armenia.
Liquid crystals (LC) are widely used in various optical devices due to their birefringence, dielectric anisotropy, and responsive behavior to external fields. Enhancing the properties of existing LCs through doping with nanoparticles, including semiconductor quantum dots, offers a promising route for improving their performance. Among various nanoparticles, QDs stand out for their high charge mobility, sensitivity in the near-infrared spectral region, and cost-effectiveness.
View Article and Find Full Text PDFCapturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions.
J Chem Theory Comput
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Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFMonte Carlo-based realistic simulation of optical coherence tomography angiography.
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Department of Electronic Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Optical coherence tomography angiography (OCTA) offers unparalleled capabilities for non-invasive detection of vessels. However, the lack of accurate models for light-tissue interaction in OCTA jeopardizes the development of the techniques to further extract quantitative information from the measurements. In this manuscript, we propose a Monte Carlo (MC)-based simulation method to precisely describe the signal formation of OCTA based on the fundamental theory of light-tissue interactions.
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J Chem Theory Comput
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Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States.
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered by the time-consuming process of generating the necessary training, validation, and test data for MLP models through QM/MM simulations. Furthermore, the entire process needs to be repeated for each specific enzyme system and reaction.
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