Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA.
Published: May 2009
AI Article Synopsis
Article Abstract
In an attempt to expand the utility of the model Hamiltonian technique developed by Koppel, Domcke, and Cederbaum (KDC) [Adv. Chem. Phys. 57, 59 (1984)], an ansatz for quasidiabatic wave functions is introduced in the framework of equation-of-motion coupled-cluster (EOM-CC) theory. Based on the ansatz, the theory for the analytic first derivative of the off-diagonal element of the quasidiabatic potential matrix is developed by extending the theory for the analytic gradient of the EOM-CC energy. This analytic derivative is implemented for EOM-CCSD (singles and doubles approximation) calculations of radicals subject to pseudo-Jahn-Teller and Jahn-Teller interactions. Its applicability in construction of the KDC quasidiabatic model potential is discussed.
Unlabelled: The expansion of the Neolithic way of life triggered the most profound changes in peoples' socioeconomic behaviors, including how critical resources for everyday life were managed. Recent research spearheaded by ancient DNA analysis has greatly contributed to our understanding of the main direction of Neolithisation spreading from western Anatolia into central Europe. Due to the diverse processes involved in Neolithisation, which resulted in a high diversity of regional and local phenomena, the underlying mechanisms of these developments are still largely unexplored.
In response to pressing societal challenges, scholars are increasingly focusing on research aimed at fostering sustainable futures. We contribute to that discussion by theorizing the circular economy (CE) as an "ecology of practices." The ecology of practices concept helps to make sense of a developing field that has been heavily practitioner-driven.
Institute for Advanced Study, Research Center for Differentiation and Development of TCM Basic Theory, Jiangxi University of Chinese Medicine, Nanchang, Jiangxi, 330004, China. Electronic address:
Herein, a novel dual-function paper-based biosensor using diffusion wet area as readout has been developed for simple and sensitive detection of hyaluronidase (HAase) and human papillomavirus (HPV) 16 DNA, respectively. The target-regulated-water absorption hydrogel synthesized by hyaluronic acid (HA) and single-stranded DNA (ssDNA) is chosen as an ideal material for diffusion wet area generation on paper. The hydrogel can be degraded through the enzymolysis of HA by HAase or the trans-cleavage of ssDNA by HPV DNA-activated CRISPR/cas12a system.
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