A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use with the resolution of the identity (RI) approximation, starting from a given orbital basis set (OBS). The goal is to provide an accurate and universal solution for cases where no optimized ABSs are available. In this context, "universal" is understood as the ability of the ABS to be used for Coulomb, exchange, and correlation energy fitting. The generation scheme (denoted AutoAux) works by spanning the product space of the OBS using an even-tempered expansion for each atom in the system. The performance of AutoAux in conjunction with different OBSs [def2-SVP, def2-TZVP, def2-QZVPP, and cc-pwCVnZ (n = D, T, Q, 5)] has been evaluated for elements from H to Rn and compared to existing predefined ABSs. Due to the requirements of simplicity and universality, the generated ABSs are larger than the optimized ones but lead to similar errors in MP2 total energies (on the order of 10 to 10 E/atom).
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http://dx.doi.org/10.1021/acs.jctc.6b01041 | DOI Listing |
Org Lett
January 2025
Department of Chemistry and Materials Science, College of Science, Nanjing Forestry University, Nanjing 210037, China.
The Nozaki-Hiyama-Kishi reaction offers effective and reliable strategies for the preparation of alcohols via carbon-carbon bond formation. Typical methods usually require stoichiometric amounts of chromium salts, co-transition metals, and auxiliary reagents, which limits their practical application in industrial chemistry. To mitigate these limitations, substantial efforts have been made to develop chromium-catalytic approaches.
View Article and Find Full Text PDFPlant Biotechnol J
January 2025
Center for Plant Water-use and Nutrition Regulation and College of JunCao Science and Ecology, Joint International Research Laboratory of Water and Nutrient in Crop, Fujian Agriculture and Forestry University, Fuzhou, China.
Heat stress significantly impacts global rice production, highlighting the critical need to understand the genetic basis of heat resistance in rice. U2AF (U2 snRNP auxiliary factor) is an essential splicing complex with critical roles in recognizing the 3'-splice site of precursor messenger RNAs (pre-mRNAs). The U2AF small subunit (U2AF35) can bind to the 3'-AG intron border and promote U2 snRNP binding to the branch-point sequences of introns through interaction with the U2AF large subunit (U2AF65).
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations.
View Article and Find Full Text PDFNurs Crit Care
January 2025
Department of Intensive Care Medicine, Nanjing First Hospital, Nanjing Medical University, Nanjing, Jiangsu, China.
Background: Tracheal extubation failure after cardiac surgery is associated with diminished cough strength, albeit the information on cough strength in post-cardiac surgery patients is limited.
Aim: To investigate the cough strength in patients after cardiac surgery before tracheal extubation and the related influencing factors.
Study Design: A cross-sectional study was designed, with adherence to the STROBE guidelines.
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