https://novaprd-lb.newcastle.edu.au/vital/access/manager/Index ${session.getAttribute("locale")} 5 Ab initio and DFT cation affinity study of selected neurosteroids https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:474 Sat 24 Mar 2018 11:02:58 AEDT ]]> Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7355 and angle <θ> were 2.4995 Å and 17.1°, respectively. The ab initio (¹A₁) NaH₂⁺ PES yielded a dissociation energy (D₀) value of 10.3 kJ mol⁻¹, which is in excellent agreement with the experimental value of 10.3 ± 0.8 kJ mol⁻¹ (Bushnell et al. in J Phys Chem 98:2044, 1994). An analytical dipole moment surface was constructed using 90 CCSD(T) points. Rovibrational spectra of (¹A₁) NaH₂⁺, (¹A') NaHD⁺ and (¹A₁) NaD₂⁺ for v ≤ 10, J ≤ 5 were constructed using rovibrational transition moment matrix elements calculated in a novel manner that employs the analytical dipole moment surface (DMS). The rovibrational structure of the Na⁺-H₂ vHH = 1 ← vHH = 0 band was calculated and compared to that of Li⁺-H₂.]]> Sat 24 Mar 2018 08:40:16 AEDT ]]> Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7578 Sat 24 Mar 2018 08:37:22 AEDT ]]> Tyrosine hydroxylase phosphorylation: regulation and consequences https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1891 Sat 24 Mar 2018 08:33:21 AEDT ]]> Phosphorylation of Ser¹⁹ alters the conformation of tyrosine hydroxylase to increase the rate of phosphorylation of Ser⁴⁰ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1973 Sat 24 Mar 2018 08:33:17 AEDT ]]> Phosphorylation of Ser19 alters the conformation of tyrosine hydroxylase to increase the rate of phosphorylation of Ser40 https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1318 Sat 24 Mar 2018 08:32:34 AEDT ]]> Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides ⁽ⁿ⁺¹⁾⁺ (TM = Sc-Cu, n=0-2) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:2420 Sat 24 Mar 2018 08:29:24 AEDT ]]> Multi-elemental analysis of brain tissue from healthy Wistar rats using sector field inductively coupled plasma mass spectrometry https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:2494 Sat 24 Mar 2018 08:27:45 AEDT ]]> Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:10981 Sat 24 Mar 2018 08:07:57 AEDT ]]> Trends in low-lying electronic states of XH₂ (X = Li, Na, K) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:5138 Sat 24 Mar 2018 07:49:39 AEDT ]]> Structural and energetic trends in Group-I and II hydrohelide cations https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:5628 Sat 24 Mar 2018 07:49:19 AEDT ]]> Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3249 Sat 24 Mar 2018 07:21:23 AEDT ]]> Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3248 Sat 24 Mar 2018 07:21:23 AEDT ]]> Rotational and ro-vibrational transitions of He₂C²⁺ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3252 ←<0,1,0>) and (<0,1,0>←<0,0,0>) bands. These band centers are calculated at 309.5 and 330.4 cm⁻¹ respectively. The strongest band is identified with the (<0,2,0>←<0,0,0>) transition with a band center of 625.1 cm⁻¹ and line strength of 2.58 × 10⁻¹⁹ cm molecule⁻¹ for the (4₄₀←4₄₁) transition.]]> Sat 24 Mar 2018 07:21:21 AEDT ]]> Ab initio structures and stabilities of HeTM³⁺ (TM=Sc-Cu) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3256 Sat 24 Mar 2018 07:21:21 AEDT ]]> The electronic structure of transition metal dihelide dications https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3251 Sat 24 Mar 2018 07:21:20 AEDT ]]> Electrospray ionisation mass spectroscopic characterisation of isopolyoxo-niobates and -tantalates https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3255 Sat 24 Mar 2018 07:21:20 AEDT ]]> Complexation of a four-strand tetraalcohol with labile metal ions probed by electrospray mass spectrometry https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3253 Sat 24 Mar 2018 07:21:20 AEDT ]]> Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3180 band was found to have the greatest spectral intensity with respect to the ground electronic states of ⁶,⁷LiH₂⁺, ⁶,⁷LiHD⁺, and ⁶,⁷LiD₂⁺. In each case, the most intense rovibrational transitions have been assigned unequivocally using the J, Ka, Kc assignment scheme.]]> Sat 24 Mar 2018 07:18:09 AEDT ]]> Ab initio structures and stabilities of doubly charged diatomic metal helides for the first row transition metals https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3181 Sat 24 Mar 2018 07:18:08 AEDT ]]>