Results 11 to 20 of about 23,057 (226)
G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)
Journal of Chemical Theory and Computation, 2010 G4(MP2)-6X is developed as a composite procedure with a cost comparable to that of G4(MP2) but performance approaching that of G4. The new procedure is a variant of G4(MP2) that employs BMK/6-31+G(2df,p) geometries and has six additional scaling factors for the correlation energy components.
Chan, Bun, Deng, Jia, Radom, Leo
openaire +4 more sources
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
The Journal of Physical Chemistry A, 2012 For many years, MP2 served as the principal method for the treatment of noncovalent interactions. Until recently, this was the only technique that could be used to produce reasonably accurate binding energies, with binding energy errors generally below ~35%, at a reasonable computational cost.
Kevin E, Riley +4 more
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Quantum Chemistry in Dataflow: Density-Fitting MP2 [PDF]
Journal of Chemical Theory and Computation, 2017 We demonstrate the use of dataflow technology in the computation of the correlation energy in molecules at the Møller-Plesset perturbation theory (MP2) level. Specifically, we benchmark density fitting (DF)-MP2 for as many as 168 atoms (in valinomycin) and show that speed-ups between 3 and 3.8 times can be achieved when compared to the MOLPRO package ...
Bridgette Cooper +6 more
core +8 more sources
Journal of Chemical Theory and Computation, 2010 The G4-SP and G4(MP2)-SP procedures are introduced, as alternatives to G4 and G4(MP2), to overcome shortcomings associated with the treatment of spin polarization (SP) in large open-shell systems. The new methods employ a converging SP term, to replace the diverging A' treatment used in the G4 and G4(MP2) formulations.
Chan, B, Coote, Michelle, Radom, Leo
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Engineered Peptide Self-Assembled Nanofibers for Enhanced STING Activation: A Promising Nanodelivery Platform for Immunotherapy of Pediatric Solid Tumors. [PDF]
Adv Sci (Weinh)An engineered peptide self‐assembled nanofiber platform, designed to replicate STING–cGAMP binding motifs, facilitates pH‐responsive cytosolic delivery of cGAMP, enhances the endoplasmic reticulum with high efficiency, and robustly activates the STING pathway.
He Y +6 more
europepmc +2 more sources
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT [PDF]
, 2023 The unfavorable scaling (N5) of conventional second-order Møller-Plesset theory (MP2) typically prevents the application of double-hybrid (DH) density functionals to large systems with more than 100 atoms. A prominent approach to reduce the computational
Hagen, Neugebauer +4 more
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Relative energy Comparison for Various Water Clusters using MP2, df-MP2, and CCSD(T):MP2 Methods [PDF]
, 2022 The study of water clusters is an important area of research in many disciplines, such as biology, physical chemistry, and environmental studies.
Wang, Qihang
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, 2020 Anak-anak di jaman yang telah maju sekarang ini, lebih senang untuk bermain dengan gadget dan memainkan banyak game yang telah disuguhkan pada gadget mereka memiliki. Penelitian ini bertujuan untuk meningktakan niat baca Alkitab anak Sekolah Minggu.
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Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctane sulfonic acid congeners [PDF]
, 2010 The gas and solution phase relative thermodynamic stabilities of the 89 perfluorooctane sulfonic acid (PFOS) congeners play an important role in assessing whether synthetic conditions for commercial mixtures are under thermodynamic or kinetic control ...
Sierra Rayne, Kaya Forest
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Proceedings of the 45th International ACM SIGIR Conference on Research and Development in Information Retrieval, 2022 Binary pointwise labels (aka implicit feedback) are heavily leveraged by deep learning based recommendation algorithms nowadays. In this paper we discuss the limited expressiveness of these labels may fail to accommodate varying degrees of user preference, and thus lead to conflicts during model training, which we call annotation bias.
Menghan Wang +6 more
openaire +3 more sources