Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes [PDF]
, 2009 We have optimized the lowest energy structures and calculated interaction energies for the H2O–H2O, H2O–H2S, H2O–NH3, and H2O–PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X=D,T,Q ...
Kjaergaard, Henrik G., Lane, Joseph R.
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Genetic model and exploration target area of geothermal resources in Hongtang Area, Xiamen, China
Journal of Groundwater Science and Engineering, 2022 The geothermal resources in Fujian Province are mainly hydrothermal resources of medium-low temperature. To better understand the whole process and conditions of heat control in the middle and deep crust, this study focuses on the analysis of heat ...
Chun-lei Liu +4 more
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XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods [PDF]
, 2010 We have calculated XH-stretching (where X=O, C, F, Cl) fundamental and overtone transitions for three diatomics and a few small molecules using a local mode model.
Kjaergaard, Henrik G., Lane, Joseph R.
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Does the Common Currency Increase Exports? Evidence from Firm-Level Data
International Journal of Management and Economics, 2014 The main goal of this paper is to investigate empirically whether the adoption of the common currency increases the export activity of individual frms using the probity model.
Cieślik Andrzej +2 more
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BMC Medical Genetics, 2018 Background The contribution of moderate coagulation factor XII (FXII) deficiency to development of thromboembolism is still undetermined. We have tried to show the relevance of FXII deficiency to incidences of venous thrombosis by exploring the ...
Xi Wu +4 more
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Mutant plasminogen in hereditary angioedema is bypassing FXII/kallikrein to generate bradykinin
Frontiers in Physiology, 2023 Hereditary angioedema (HAE) is characterized by recurrent localized edema in various organs, which can be potentially fatal. There are different types of hereditary angioedema, which include genetic deficiency of C1 inhibitor (C1-INH) and hereditary ...
Stefan Hintze +12 more
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Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar [PDF]
, 2015 Auxiliary basis sets specifically matched to the correlation consistent cc- pVnZ-F12 and cc-pCVnZ-F12 orbital basis sets for the elements H−Ar have been optimized at the density-fitted second-order Møller−Plesset perturbation theory level of theory for ...
Hill, J., Kritikou, S.
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Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron Integrals [PDF]
, 2016 Explicitly correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations and can often achieve chemical accuracy with relatively small Gaussian basis sets.
Barca, Giuseppe Maria Junior +2 more
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Explicitly correlated Wn theory: W1-F12 and W2-F12 [PDF]
The Journal of Chemical Physics, 2012 In an attempt to extend the applicability of the W1 and W2 ab initio computational thermochemistry methods, we propose explicitly correlated versions thereof, denoted W1-F12 and W2-F12. In W2-F12, we can “save” one cardinal number (viz., angular momentum) in the basis set sequences without loss in accuracy; in W1-F12, we can do so for first-row ...
Amir, Karton, Jan M L, Martin
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On the contiguous relations of hypergeometric series [PDF]
, 2003 Contiguous relations are a fundamental concept within the theory of hypergeometric series and orthogonal polynomials. Their study goes back to Gauss who gave a list of 15 “fundamental” relations for the F12 hypergeometric series.
Rakha, Medhat A., Ibrahim, Adel K.
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