Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method [PDF]
, 2011 We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples ...
de Lange, Katrina M., Lane, Joseph R.
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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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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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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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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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Foods, 2023 Skeletal muscle-derived myogenic cells (SKMCs) are novel protein sources capable of replacing animal meat. However, SKMCs have not been commercialized owing to poor productivity and the high cost of in vitro cell culture.
Sun A Ock +5 more
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Comparison of Culture Media for In Vitro Expansion of Oral Epithelial Keratinocytes
Applied Biosciences, 2023 Background: Expansion of OKF6/TERT-2 oral epithelial cells in vitro is important for studying the molecular biology of disease and pathology affecting the oral cavity. Keratinocyte serum-free medium (KSFM) is the medium of choice for this cell line. This
Giancarlo A. Cuadra +4 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
openaire +2 more sources
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.
core +3 more sources
Effect of Trade and Extent of the Market on Economic Growth: The Case of Iran and Its Trading Partners [PDF]
پژوهشهای اقتصادی, 2009 Sustainable economic growth is one of the most important macroeconomic objectives. There are various factors affecting economic growth including trade and extent of the market.
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