title: Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

authors: Lane, Joseph R.

subjects: chemistry

abstract: We have optimized the lowest energy structures and calculated interaction energies for the H2O–H2O, H2O–H2S, H2O–NH3, and H2O–PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X=D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. In general we find that CCSD(T)-F12 results obtained with the VTZ-F12 basis set are better than the conventional CCSD(T) results obtained with an aug-cc-pV5Z basis set. We also investigate two ways to reduce the effects of basis set superposition error with conventional CCSD(T), namely, the popular counterpoise correction and limiting diffuse basis functions to the heavy atoms only. We find that for a given cardinal number, these selectively augmented correlation consistent basis sets yield results that are closer to the complete basis set limit than the corresponding fully augmented basis sets. Furthermore, we find that the difference between standard and counterpoise corrected interaction energies and intermolecular distances is reduced with the selectively augmented basis sets.

text: Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes We have optimized the lowest energy structures and calculated interaction energies for the H2O–H2O, H2O–H2S, H2O–NH3, and H2O–PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X=D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. In general we find that CCSD(T)-F12 results obtained with the VTZ-F12 basis set are better than the conventional CCSD(T) results obtained with an aug-cc-pV5Z basis set. We also investigate two ways to reduce the effects of basis set superposition error with conventional CCSD(T), namely, the popular counterpoise correction and limiting diffuse basis functions to the heavy atoms only. We find that for a given cardinal number, these selectively augmented correlation consistent basis sets yield results that are closer to the complete basis set limit than the corresponding fully augmented basis sets. Furthermore, we find that the difference between standard and counterpoise corrected interaction energies and intermolecular distances is reduced with the selectively augmented basis sets.

year: 2009

title: Designing an internet search interface for children

authors: Vanderschantz, Nicholas

subjects: computer science

abstract: Interaction design and interface design research for children is of critical importance to ensure an educated future generation ready for the technology-focussed world. Significantly, the empirical studies that guide designers, developers, and technologists to support the production of suitable tools for children are under-represented in the scholarly literature. Using evidence from the literature combined with our own recent investigations, we provide a list of requirements for interfaces for children’s educational information seeking. An interaction model and interface design are developed and tested with an expert heuristic evaluation and cognitive walkthrough.

text: Designing an internet search interface for children Interaction design and interface design research for children is of critical importance to ensure an educated future generation ready for the technology-focussed world. Significantly, the empirical studies that guide designers, developers, and technologists to support the production of suitable tools for children are under-represented in the scholarly literature. Using evidence from the literature combined with our own recent investigations, we provide a list of requirements for interfaces for children’s educational information seeking. An interaction model and interface design are developed and tested with an expert heuristic evaluation and cognitive walkthrough.

year: 2018

title: The appropriate use of Te Reo Maori in the names of new species discovered in Aotearoa New Zealand

authors: Papa, Judy Wiki

subjects: Te Reo Maori

abstract: Language is the key to understanding
Ko te reo te taikura o te whakaao-mārama
In this thesis I investigate the naming of new species that are being discovered in and around the waters of the coastline, across the vast landscape and in remote areas of Aotearoa New Zealand. These native species often endemic to Aotearoa New Zealand are often named with no reference to the native landscape and wear names that pay homage to or represent ancestors and traditions of another culture.   Few of these species have been given scientific names that include Te Reo Māori and this study sought to explore why this was the case and how Te Reo Māori should be included in these names.
This study investigated the background, methods and the knowledge associated with matauranga Māori and scientific naming protocols and how these could be incorporated into the naming of new species of Aotearoa New Zealand.  Data were gathered from historical manuscripts that mention naming or classification of species in Aotearoa New Zealand, literature about classification, and eight interviews with people knowledgeable in the Māori and western scientific naming traditions of nomenclature and classification.  The interview data was transcribed and analysed using these themes drawn both from the literature and the data.  The study considered the rightful place of Māori knowledge and western scientific systems of naming new species, including the appropriate use of Te Reo Māori in a uniquely Aotearoa New Zealand way.
My findings indicate that the practice of naming species in Aotearoa New Zealand by scientists is governed by international protocols and that any incorporation of Te Reo Māori varied, and this variation depended on individual researchers that have developed their own method of using Te Reo Māori in the names of new species.  The findings indicate however that Te Reo Māori is of utmost importance to a Māori cultural context and must be used appropriately for the benefit of future generations of Māori.  
In my conclusions I acknowledge the two systems of biological classification and matauranga Māori and their historical importance in the classification of species in Aotearoa New Zealand and on the international stage.  I also recommend a set of guidelines derived from the research findings on the appropriate use of Te Reo Māori in naming new species.

text: The appropriate use of Te Reo Maori in the names of new species discovered in Aotearoa New Zealand Language is the key to understanding
Ko te reo te taikura o te whakaao-mārama
In this thesis I investigate the naming of new species that are being discovered in and around the waters of the coastline, across the vast landscape and in remote areas of Aotearoa New Zealand. These native species often endemic to Aotearoa New Zealand are often named with no reference to the native landscape and wear names that pay homage to or represent ancestors and traditions of another culture.   Few of these species have been given scientific names that include Te Reo Māori and this study sought to explore why this was the case and how Te Reo Māori should be included in these names.
This study investigated the background, methods and the knowledge associated with matauranga Māori and scientific naming protocols and how these could be incorporated into the naming of new species of Aotearoa New Zealand.  Data were gathered from historical manuscripts that mention naming or classification of species in Aotearoa New Zealand, literature about classification, and eight interviews with people knowledgeable in the Māori and western scientific naming traditions of nomenclature and classification.  The interview data was transcribed and analysed using these themes drawn both from the literature and the data.  The study considered the rightful place of Māori knowledge and western scientific systems of naming new species, including the appropriate use of Te Reo Māori in a uniquely Aotearoa New Zealand way.
My findings indicate that the practice of naming species in Aotearoa New Zealand by scientists is governed by international protocols and that any incorporation of Te Reo Māori varied, and this variation depended on individual researchers that have developed their own method of using Te Reo Māori in the names of new species.  The findings indicate however that Te Reo Māori is of utmost importance to a Māori cultural context and must be used appropriately for the benefit of future generations of Māori.  
In my conclusions I acknowledge the two systems of biological classification and matauranga Māori and their historical importance in the classification of species in Aotearoa New Zealand and on the international stage.  I also recommend a set of guidelines derived from the research findings on the appropriate use of Te Reo Māori in naming new species.

year: 2012