Results 131 to 140 of about 136,956 (187)

Knockdown of liver-derived factor XII by GalNAc-siRNA ALN-F12 prevents thrombosis in mice without impacting hemostatic function

Thrombosis Research, 2020
BACKGROUND Plasma coagulation Factor XII (FXII) plays a crucial role in contact activation, ultimately regulating both the kinin-kallikrein system and the intrinsic pathway of coagulation.
Brian Cooley, Akin Akinc, Anna Borodovsky   +2 more
exaly   +2 more sources

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Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method

Journal of Computational Chemistry, 2022
In the present study, we have investigated the performance of RIJCOSX DLPNO‐CCSD(T)‐F12 methods for a wide range of systems. Calculations with a high‐accuracy option [“DefGrid3 RIJCOSX DLPNO‐CCSD(T1)‐F12”] extrapolated to the complete‐basis‐set limit ...
Bun Chan, Amir Karton
exaly   +2 more sources

The performance of hybrid and F12∗$$ {}^{\ast } $$/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations

International Journal of Quantum Chemistry, 2023
A hybrid quartic force field approach produces the same accuracies as non‐hybrid methods but for less than one quarter of the computational time. This method utilizes explicitly correlated coupled cluster theory at the singles and doubles level inclusive
A. Watrous, B. R. Westbrook, R. Fortenberry   +2 more
semanticscholar   +1 more source

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.

Journal of Chemical Theory and Computation, 2021
We present explicitly correlated open-shell pair natural orbital local coupled-cluster methods, PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. The methods are extensions of our previously reported PNO-R/UCCSD methods (J. Chem. Theory Comput., 2020, 16, 3135-3151,
Qianli Ma, H. Werner
semanticscholar   +1 more source

SVECV ‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers

International Journal of Quantum Chemistry, 2021
A simple composite scheme is presented, based on a combination of density functional geometry and frequencies evaluation, valence energies obtained using the CCSD(T)-f12 method extrapolated to the complete basis set limit, and core-valence correlation ...
O. Ventura, M. Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, K. Irving   +5 more
semanticscholar   +1 more source

Simultaneous leaching of multiple heavy metals from a soil column by extracellular polymeric substances of Aspergillus tubingensis F12.

Chemosphere, 2020
The use of the biological agents for leaching heavy metals from contaminated soils is a very promising method that is both efficient and eco-friendly.
Aixing Tang, Yuhao Lu, Qingyun Li, Xianglu Zhang, Ning Cheng, Haibo Liu, Youyan Liu   +6 more
semanticscholar   +1 more source

Accurate, Affordable and Unsupervised: Analytical F12 Gradients Driven by Generalized Internal Coordinates.

Journal of Physical Chemistry Letters
Accurate yet affordable quantum-chemical predictions are essential in several fields of molecular sciences, such as high-resolution rotational and vibrational spectroscopy.
Luigi Crisci, F. Lazzari, V. Barone
semanticscholar   +1 more source

Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro.

Journal of Physical Chemistry A
Noncovalent interactions (NCIs) are fundamental to understanding biomolecular systems, material properties, and chemical reactivity. Accurately modeling these forces with commonly applied and less costly approximate quantum chemical (QC) methods such as ...
A. Hansen, Peter J Knowles, Hans-Joachim Werner   +2 more
semanticscholar   +1 more source

Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states.

Journal of Chemical Physics, 2020
Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated with conventional wave function methods and Kohn-Sham density functional theory for various ground and ...
H. Kruse, Rafał Szabla, J. Šponer
semanticscholar   +1 more source

Vaccinia virus egress mediated by virus protein A36 is reliant on the F12 protein

Journal of General Virology, 2017
Egress of vaccinia virus from its host cell is mediated by the microtubule-associated motor kinesin-1, and three viral proteins, A36 and the F12/E2 complex, have been implicated in this process.
Geoffrey L Smith, David Carpentier
exaly   +2 more sources