PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 23944251-4 2013 Investigating AtO(+) clustered with an increasing number of water molecules and using various flavors of relativistic quantum methods, we found that AtO(+) adopts in solution a Kramers restricted closed-shell configuration resembling a scalar-relativistic singlet. Water 60-65 splicing factor-like protein Arabidopsis thaliana 149-152 24618746-3 2014 These wavefunction calculations indicate that the ground state for the AtO(+) and AtO(+)-H2O systems is the Omega = 0(+) component of the (3)Sigma(-) LS state, which is quite well separated (by 0.5 eV) from the Omega = 1 components of the same state and from the Omega = 2 state related to the (1)Delta LS state (by 1 eV). Water 89-92 splicing factor-like protein Arabidopsis thaliana 71-74 24618746-3 2014 These wavefunction calculations indicate that the ground state for the AtO(+) and AtO(+)-H2O systems is the Omega = 0(+) component of the (3)Sigma(-) LS state, which is quite well separated (by 0.5 eV) from the Omega = 1 components of the same state and from the Omega = 2 state related to the (1)Delta LS state (by 1 eV). Water 89-92 splicing factor-like protein Arabidopsis thaliana 82-85 20014840-6 2010 The three oxidation states present in the range of water stability are At(-I), At(+I), and At(+III) and exist as At(-), At(+), and AtO(+), respectively, in the 1-2 pH range. Water 51-56 splicing factor-like protein Arabidopsis thaliana 131-134 23537101-2 2013 Using relativistic quantum calculations, coupled to implicit solvation models, on the most stable AtO(+)(H2O)6 clusters, we demonstrate that specific interactions with water molecules of the first solvation shell induce a spin change for the AtO(+) ground state, from a spin state of triplet character in the gas phase to a Kramers-restricted closed-shell configuration in solution. Water 168-173 splicing factor-like protein Arabidopsis thaliana 98-101 23537101-2 2013 Using relativistic quantum calculations, coupled to implicit solvation models, on the most stable AtO(+)(H2O)6 clusters, we demonstrate that specific interactions with water molecules of the first solvation shell induce a spin change for the AtO(+) ground state, from a spin state of triplet character in the gas phase to a Kramers-restricted closed-shell configuration in solution. Water 168-173 splicing factor-like protein Arabidopsis thaliana 242-245