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We present an improved version of the anchor points reactive potential (APRP) method for potential energy surfaces; the improvement for the surfaces themselves consists of using a set of internal coordinates with better global behavior, and we also extend the method to fit the surface couplings. We use the new method to produce a 3 Â 3 matrix of diabatic(More)
Thirty-four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds, metal-ligand bonds, alkyl bond(More)
Tests of the RPBE, revPBE, τ τ τ τ-HCTHhyb, ω ω ω ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis SOGGA functional, the spin quantum numbers of ground states of V and Zr as calculated by each functional, extended versions of Table 2 to 5, and the(More)
A database containing 17 multiplicity-changing valence and Rydberg excitation energies of p-block elements is used to test the performance of density functional theory (DFT) with approximate density functionals for calculating relative energies of spin states. We consider only systems where both the low-spin and high-spin state are well described by a(More)
We present a global ground-state potential energy surface for N4 suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in N2-N2 collisions. To obtain the surface, complete active space second-order perturbation theory calculations were performed for the ground singlet state with an active space of 12(More)
Cobalt-catalysed sp(2) C-H bond functionalization has attracted considerable attention in recent years because of the low cost of cobalt complexes and interesting modes of action in the process. In comparison, much less efforts have been devoted to the sp(3) carbons. Here we report the cobalt-catalysed site-selective dehydrogenative cyclization of aliphatic(More)
OBJECTIVE . A novel injectable magnesium/calcium sulfate hemihydrate (Mg/CSH) composite with improved properties was reported here. METHODS Composition, setting time, injectability, compressive strength, and bioactivity in simulated body fluid (SBF) of the Mg/CSH composite were evaluated. Furthermore, the cellular responses of canine bone marrow stromal(More)
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