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Self-consistent Quantum Linear Response with a Polarizable Embedding Environment.
J Phys Chem A
January 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M DK-5230, Denmark.
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on computing excitation energies with hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver.
View Article and Find Full Text PDFFrom Radical Coupling to Enantioselective Controlled Protonation: Advancing Precise Construction of Stereocenters.
J Am Chem Soc
January 2025
Henan Key Laboratory of Natural Medicine Innovation and Transformation, Henan University, Kaifeng, Henan 475004, PR China.
Recent advancements in green and sustainable platforms, particularly visible light-driven photocatalysis, have spurred significant progress in radical chemistry, enabling the efficient synthesis of important molecules from simple and readily available feedstocks under mild conditions. However, the rapid orbital flipping and high reactivity of radicals pose substantial challenges for achieving precise enantiocontrol in stereocenter formation via radical coupling. In this study, we present a generic and efficient strategy that modulates this elusive approach, facilitating enantiocontrollable protonation through 1,3-boron migration.
View Article and Find Full Text PDFGlufosinate (GLUF) and glyphosate (GLY) are nonselective phosphorus-containing amino acid herbicides that are widely used in agricultural gardens and noncultivated areas. These herbicides give rise to a number of key metabolites, with 3-methyl phosphinicopropionic acid (MPPA), -acetyl glufosinate (-acetyl GLUF), aminomethyl phosphonic acid (AMPA), -acetyl aminomethyl phosphonic acid (-acetyl AMPA), -acetyl glyphosate (-acetyl GLY), -methyl glyphosate (-methyl GLY) as the major metabolites obtained from GLUF and GLY. Extensive use of these herbicides may lead to their increased presence in the environment, especially aquatic ecosystems.
View Article and Find Full Text PDFUltrabroadband integrated electro-optic frequency comb in lithium tantalate.
Nature
January 2025
Institute of Physics, Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne, Switzerland.
The integrated frequency comb generator based on Kerr parametric oscillation has led to chip-scale, gigahertz-spaced combs with new applications spanning hyperscale telecommunications, low-noise microwave synthesis, light detection and ranging, and astrophysical spectrometer calibration. Recent progress in lithium niobate (LiNbO) photonic integrated circuits (PICs) has resulted in chip-scale, electro-optic (EO) frequency combs, offering precise comb-line positioning and simple operation without relying on the formation of dissipative Kerr solitons. However, current integrated EO combs face limited spectral coverage due to the large microwave power required to drive the non-resonant capacitive electrodes and the strong intrinsic birefringence of LiNbO.
View Article and Find Full Text PDFNetwork mechanisms underlying the regional diversity of variance and time scales of the brain's spontaneous activity fluctuations.
J Neurosci
January 2025
Department of Mathematics, Polytechnic University of Catalonia, Spain.
The brain's activity fluctuations have different temporal scales across the brain regions, with associative regions displaying slower timescales than sensory areas. This so-called hierarchy of timescales has been shown to correlate with both structural brain connectivity and intrinsic regional properties. Here, using publicly available human resting-state fMRI and dMRI data it was found that, while more structurally connected brain regions presented activity fluctuations with longer timescales, their activity fluctuations presented lower variance.
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