title: Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

authors: de Lange, Katrina M.

subjects: carbon compounds

abstract: We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that 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. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes.

text: Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that 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. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes.

year: 2011

title: The use of learning technologies to facilitate engagement in an online course

authors: Gedera, Dilani S.P.

subjects: learning technologie

abstract: E-learning is becoming increasingly popular in many countries for its flexibility in terms of time, place and pace. Research affirms that learning technologies support interaction and collaboration among learners and improve learning outcomes. However, current practices of e-learning are not without constraints and there is a need for empirical research to assist practitioners in determining the best uses of learning technologies. This paper seeks to develop an understanding of students’ experiences and their perspectives of learning with the educational technologies of ‘Adobe virtual classroom’ and ‘Moodle’ that facilitated activities in a university course. The study was conducted using a case study method over a period of one semester. With Activity Theory as its research framework, the research methods of this study include individual interviews, online observation and document analysis. This paper includes some of the initial findings of the research and a brief discussion on how the educational technologies facilitated students’ engagement in this course. This may inform practitioners of the pragmatic constraints and affordances of existing technologies, learning activities and strategies used in online learning environments.

text: The use of learning technologies to facilitate engagement in an online course E-learning is becoming increasingly popular in many countries for its flexibility in terms of time, place and pace. Research affirms that learning technologies support interaction and collaboration among learners and improve learning outcomes. However, current practices of e-learning are not without constraints and there is a need for empirical research to assist practitioners in determining the best uses of learning technologies. This paper seeks to develop an understanding of students’ experiences and their perspectives of learning with the educational technologies of ‘Adobe virtual classroom’ and ‘Moodle’ that facilitated activities in a university course. The study was conducted using a case study method over a period of one semester. With Activity Theory as its research framework, the research methods of this study include individual interviews, online observation and document analysis. This paper includes some of the initial findings of the research and a brief discussion on how the educational technologies facilitated students’ engagement in this course. This may inform practitioners of the pragmatic constraints and affordances of existing technologies, learning activities and strategies used in online learning environments.

year: 2013

title: Maori preservice primary teachers’ responses to mathematics investigations

authors: Hāwera, Ngārewa

subjects: mathematics

abstract: There has been concern for some years about the low mathematics achievement of Maori students in New Zealand. This case study reports on the responses of 18 Maori preservice teachers to investigative approaches to learning mathematics during their compulsory Year 1 mathematics education course, as a possible aid towards helping improve the achievement level of Maori in mathematics.

text: Maori preservice primary teachers’ responses to mathematics investigations There has been concern for some years about the low mathematics achievement of Maori students in New Zealand. This case study reports on the responses of 18 Maori preservice teachers to investigative approaches to learning mathematics during their compulsory Year 1 mathematics education course, as a possible aid towards helping improve the achievement level of Maori in mathematics.

year: 2006