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Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) cover image

Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)

The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) was held in Kaohsiung, Taiwan, from 25 to 28 January 2016. The papers in this Research Front showcase the latest research in theoretical and computational chemistry, including cutting edge applications in drug discovery, materials science, sustainable resources, and nanotechnology.

Published 05 September 2016

Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)

Chin-Hui Yu , Leo Radom , Ming Wah Wong

Australian Journal of Chemistry 69 (9) pp.931 - 932

Published 14 April 2016

Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O₂ Activation and Sulfide Reduction

Richmond Lee , Michelle L. Coote

Australian Journal of Chemistry 69 (9) pp.933 - 942

Published 24 May 2016

Mechanistic Insights into Water-Catalyzed Formation of Levoglucosenone from Anhydrosugar Intermediates by Means of High-Level Theoretical Procedures

Wenchao Wan , Li-Juan Yu , Amir Karton

Australian Journal of Chemistry 69 (9) pp.943 - 949

Published 16 May 2016

Asymptotic Functional Form Preservation Method with Supersymmetric Quantum Mechanics for Anharmonic Oscillators

Chia-Chun Chou , Ching-Teh Li

Australian Journal of Chemistry 69 (9) pp.950 - 959

Published 26 May 2016

Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Chia-Nan Yeh , Pei-Yin Lee , Jeng-Da Chai

Australian Journal of Chemistry 69 (9) pp.960 - 968

Published 01 June 2016

Guest–Host Interaction of Coinage Metals in π-Rich Cavities

Zhi Xiang Wong , Matthias Lein

Australian Journal of Chemistry 69 (9) pp.969 - 974

Published 10 June 2016

Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns

Anmol Kumar , Shridhar R. Gadre

Australian Journal of Chemistry 69 (9) pp.975 - 982

Published 16 June 2016

Pentanidium-Catalyzed Asymmetric Phase-Transfer Conjugate Addition: Prediction of Stereoselectivity via DFT Calculations and Docking Sampling of Transition States, and Origin of Stereoselectivity

Choon Wee Kee , Ming Wah Wong

Australian Journal of Chemistry 69 (9) pp.983 - 990

Published 04 July 2016

Energetics of the Proton Transfer Pathway for Tyrosine D in Photosystem II

Keisuke Saito , Naoki Sakashita , Hiroshi Ishikita

Australian Journal of Chemistry 69 (9) pp.991 - 998

Published 22 August 2016

Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules

Suhwan Song , Minwoo Han , Eunji Sim

Australian Journal of Chemistry 69 (9) pp.999 - 1004

Published 29 August 2016

An In Silico Approach of Coumarin-Derived Inhibitors for Human DNA Topoisomerase I

Amali G. Guruge , Chandani Udawatte , Samantha Weerasinghe

Australian Journal of Chemistry 69 (9) pp.1005 - 1015