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Liao N., Xue W., Yang P., Zhang M.
Tensile deformation induced structural rearrangement
in amorphous silicon nitride
Keywords: silicon nitride, molecular dynamics,
tensile deformation, amorphous structure
May A., Ouddai N.
Topological analysis of the bonding
in [Ru5(4-C2)L(CO)13] and [Ru4(4-C2)L(CO)10] complexes
(L=(-SMe)(-PPh2)2)
Keywords: topological analysis, atoms in molecules (AIM),
electron localization function (ELF), metal acetylide
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242
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213
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2, 2012
Стр.1
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Özdemir N., Dayan O., Dinçer M., Çetinkaya B.
Copper(II) and cobalt(II) complexes
of 2,6-diacetylpyridine bis(O-methyloxime):
a theoretical investigation
Keywords: 2,6-diacetylpyridine bis(O-methyloxime), IR spectroscopy,
ab initio calculations, molecular electrostatic potential,
frontier molecular orbitals
Zhang H.M., Wu S.Y., Zhang Z.H., Xu P.
Investigations on the local structure and spin Hamiltonian
parameters for the orthorhombic Cu2+ center in Ca(OD)2
Keywords: electron paramagnetic resonance,
crystal- and ligand-field theory, Cu2+, Ca(OD)2
Dashtbozorgi Z., Golmohammadi H.
Prediction of gas to water partition coefficient of some organic
compounds using theoretically derived molecular descriptors
Keywords: artificial neural network, gas to water partition coefficient,
genetic algorithm, partial least squares
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Rb5CeZr(MoO4)6
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Hajlaoui F., Naïli H., Yahyaoui S., Mhiri T., Bataille T.
Crystal structures of two enantiomorphous
2-methylpiperazinediium hexaaquacopper sulfates
[(R or S)-C5H14N2][Cu(H2O)6](SO4)2
Keywords: non-centrosymmetric, three-dimensional structure,
hydrogen bonds, open framework structures
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(II) Na[RuNOCl3(H2O)OH]·2H2O
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342
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330
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314
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297
Стр.3