@article{Boese2015,
  author    = {Boese, Adrian Daniel},
  title     = {Basis set limit coupled-cluster studies of hydrogen-bonded systems},
  series = {Molecular physics},
  volume    = {113},
  journal   = {Molecular physics},
  number    = {13-14},
  publisher = {Routledge, Taylor \& Francis Group},
  address   = {Abingdon},
  issn      = {0026-8976},
  doi       = {10.1080/00268976.2014.1001806},
  pages     = {1618 -- 1629},
  year      = {2015},
  abstract  = {As hydrogen-bonded systems are of utmost importance in especially biological and chemical systems, a new set of highly accurate reference dissociation energies, denoted HB49, is devised. For the molecules in this set, the basis set convergence of post-Hartree-Fock methods, including F12 methods, is investigated. Using combined Moller-Plesset perturbation theory (MP2) and CCSD(T) approaches for energies and MP2 and QCISD(T) for gradients, we achieve CCSD(T) accuracy, which has been determined before to yield an accuracy of 0.2 kJ/mol for a subset of HB49. Both conventional extrapolation techniques and F12 techniques are competitive with each other. By using MP2+Delta CCSD(T), a rather fast basis set convergence is obtained when both basis sets are carefully chosen.},
  language  = {en}
}
@article{ArhammarPietzschBocketal.2011,
  author    = {Arhammar, C. and Pietzsch, Annette and Bock, Nicolas and Holmstroem, Erik and Araujo, C. Moyses and Grasjo, Johan and Zhao, Shuxi and Green, Sara and Peery, T. and Hennies, Franz and Amerioun, Shahrad and F{\"o}hlisch, Alexander and Schlappa, Justine and Schmitt, Thorsten and Strocov, Vladimir N. and Niklasson, Gunnar A. and Wallace, Duane C. and Rubensson, Jan-Erik and Johansson, Borje and Ahuja, Rajeev C.},
  title     = {Unveiling the complex electronic structure of amorphous metal oxides},
  series = {Proceedings of the National Academy of Sciences of the United States of America},
  volume    = {108},
  journal   = {Proceedings of the National Academy of Sciences of the United States of America},
  number    = {16},
  publisher = {National Acad. of Sciences},
  address   = {Washington},
  issn      = {0027-8424},
  doi       = {10.1073/pnas.1019698108},
  pages     = {6355 -- 6360},
  year      = {2011},
  abstract  = {Amorphous materials represent a large and important emerging area of material's science. Amorphous oxides are key technological oxides in applications such as a gate dielectric in Complementary metal-oxide semiconductor devices and in Silicon-Oxide-Nitride-Oxide-Silicon and TANOS (TaN-Al2O3-Si3N4-SiO2-Silicon) flash memories. These technologies are required for the high packing density of today's integrated circuits. Therefore the investigation of defect states in these structures is crucial. In this work we present X-ray synchrotron measurements, with an energy resolution which is about 5-10 times higher than is attainable with standard spectrometers, of amorphous alumina. We demonstrate that our experimental results are in agreement with calculated spectra of amorphous alumina which we have generated by stochastic quenching. This first principles method, which we have recently developed, is found to be superior to molecular dynamics in simulating the rapid gas to solid transition that takes place as this material is deposited for thin film applications. We detect and analyze in detail states in the band gap that originate from oxygen pairs. Similar states were previously found in amorphous alumina by other spectroscopic methods and were assigned to oxygen vacancies claimed to act mutually as electron and hole traps. The oxygen pairs which we probe in this work act as hole traps only and will influence the information retention in electronic devices. In amorphous silica oxygen pairs have already been found, thus they may be a feature which is characteristic also of other amorphous metal oxides.},
  language  = {en}
}
@article{CodorniuHernandezBoeseKusalik2013,
  author    = {Codorniu-Hernandez, Edelsys and Boese, Adrian Daniel and Kusalik, Peter G.},
  title     = {The hemibond as an alternative condensed phase structure for the hydroxyl radical},
  series = {Canadian journal of chemistry = Revue canadienne de chimie},
  volume    = {91},
  journal   = {Canadian journal of chemistry = Revue canadienne de chimie},
  number    = {7},
  publisher = {NRC Research Press},
  address   = {Ottawa},
  issn      = {0008-4042},
  doi       = {10.1139/cjc-2012-0520},
  pages     = {544 -- 551},
  year      = {2013},
  abstract  = {Despite the critical importance of the hydroxyl radical in major scientific fields, there are still open questions on the behavior of this species in the aqueous phase. In particular, there has been much debate on the existence of a hemibonded interaction between the hydroxyl radical and water molecules. While some reports indicate that the hemibonded radical might explain some experimental data, others have claimed that this interaction is simply a density functional theory (DFT) artifact. Here, we provide results from high level (basis set limit of coupled-cluster levels up to single, double, triple excitations (CCSD(T)) and beyond) ab initio calculations of different OH center dot(H2O)(n) clusters in the gas phase to accurately explore the existence of the hemibonded interaction and its energy difference with respect to other well-defined hydrogen bond interactions. Additional comparisons with second order perturbation theory (MP2) and DFT are also presented. Constrained molecular dynamics was applied to determine the free energy for the formation/disruption and ice systems. Overall, our findings confirm that the hemibond can be an alternative structure for the hydroxyl radical in the condensed phase when the formation of hydrogen bonds is impeded. These results will aid the understanding of theoretical and experimental data and help future experimental designs for the detection of this important species.},
  language  = {en}
}