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CHPC Publications

REFEREED

2014

  1. Beraki, A.F., D.G. DeWitt, W.A. Landman, and C. Olivier. Dynamical seasonal climate prediction using an ocean-atmosphere coupled climate model developed in partnership between South Africa and the IRI. J. Climate, 27,1719-1741, 2014.
  2. Blake, L., M.E. Soliman. Identification of irreversible protein splicing inhibitors as potential anti-TB drugs: insight from hybrid non-covalent/covalent docking virtual screening and molecular dynamics simulations, Medicinal Chemistry Research, 23, 2312-2323, 2014.
  3. Cunnama, D., S. Andrianomena, C.M. Cress, A. Faltenbacher, B.K. Gibson, T. Theuns. The environmental dependence of neutral hydrogen in the GIMIC simulations,  Monthly Notices of the Royal Astronomical Society, 438, 2530-2537, 2014.
  4. Gai. L., J. Mack, H. Lu , H. Yamada, G. Lai, Z. Li, Z. Shen. Novel 2,6-styryl substituted BODIPY isomers: synthesis, photophysical properties and theoretical calculations, accepted for publication in Chemistry - A European Journal in 2014.
  5. Honarparvar, B.,  T. Govender,  G.E. Maguire, M. E. Soliman, H.G. Kruger. Integrated approach to strucutre-based drug design, molecular modeling, spetroscopy and experimental bioactivity, Chemical Reviews, 114, 493-537, 2014.
  6. Ilgner, R.G., D.B. Davidson. Price-performance aspects of accelerating the FDTD method using the vector processing programming paradigm on GPU and multi-core clusters, American Computational Electromagnetics Society, Accepted, 2014
  7. Lasich, M., A.H. Mohammadi, K, Bolton, J. Vrabec, D. Ramjugernath. Phase Equilibria of Methane Clathrate Hydrates from Grand Canonical Monte Carlo Simulations, Fluid Phase Equilibria, 369, 47-54, 2014
  8. Liu, H., H. Lu, J. Xu, Z. Liu, Z. Li, J. Mack, Z. Shen. Boron-pyridyl-imino-isoindoline dyes: facile synthesis and photophysical properties. Chemical Communications, 1074-1076, 2014.
  9. Liang, X., J. Mack, L.-M. Zheng, Z. Shen, Kobayashi N. Phosphorus(V)-Corrole: Synthesis, Spectroscopic properties, Theoretical Calculations and Potential Utility for In Vivo Applications in Living Cells, accepted for publication in Inorganic Chemistry in 2014.
  10. Lu, H., J. Mack, Y. Yang, Z. Shen. A near-infrared BODIPY dye as a reversible ratiometric fluorescent turn-on probe for lysosomes in live cells, accepted for publication in Chemical Society Reviews in 2014.
  11. Mack, J., T. Otaki, W.S. Durfee, N. Kobayashi, M.J. Stillman. MCD spectroscopy and TD-DFT calculations of low symmetry subnaphthalocyanine analogues, accepted for publication in Journal of Bioinorganic Chemistry in 2014.
  12. Mashamba, T., M.E. Soliman. Insight into the binding theme of CA-074Me to cathepsin B: molecular dynamics simulations, binding free energy calculations and scaffold hopping approach to identify potential analogues as anti-neurodegenerative diseases, Medicinal Chemistry research, in press, 2014.
  13. Mhlongo, N., A. Skelton, G. Kruger, I. Williams, M.E. Soliman. A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases. Proteins: Structure, Function, and Bioinformatics, in press, 2014.
  14. Moonsamy, S., R.C. Dash, M.E. Soliman. Integrated computational tool for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis, Molecules, in press, 2014.
  15. Moonsamy, S., M.E. Soliman. Computer-aided perspective for the design of flexible HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs): de-novo design, virtual screening and molecular dynamics simulations, Letters in Drug Design and Discovery, 11, 513-524, 2014.
  16. Ramasami, P., T.A. Ford. Structural, Energetic and Vibrational Properties of Some van der Waals Complexes of CO2, OCS and OCSe. Mol. Phys., 112, 683-693, 2014.
  17. Roos A, G. Jones, F.M. Howells, D.J. Stein, K. Donald. Structural brain changes in prenatal methamphetamine-exposed children. Metabolic Brain Disease. DOI 10.1007/s11011-014-9500-0, 2014.
  18. Silva, N.N.S., J.R.A. Silva, C.N. Alves, E.H.A. Andrade, J.K.R. Silva, J.G.S. Maia. Acetylcholinesterase inhibitory activity and molecular docking study of 1-nitro-2-phenylethane, the main constituent of Aniba canelilla essential oil. Chemical Biology & Drug Design, accepted, 2013.
  19. Skelton, A., Y. Maharaj, M.E. Soliman. Target-bound generated pharmacophore model to improve the pharmacophore-based virtual screening: identification of G-protein coupled human CCR2 receptors inhibitors as anti-inflammatory drugs, Cellular and Molecular Bioengineering, 7, 45-57, 2014.
  20. Yılmaz,Y., J. Mack, M.K. Şener, M. Sönmez, T. Nyokong. Photophysicochemical Properties and TD-DFT Calculations of Novel Zinc and Platinum Phthalocyanines. Journal of Photochemistry and Photobiology A, 277, 102-110, 2014.
  21. Yılmaz,Y., J. Mack, M.K. Şener, M. Sönmez, T. Nykong. Synthesis, Photophysicochemical Properties and TD-DFT Calculations of Tetrakis(2-Benzoyl-4-Chlorophenoxy) Phthalocyanines, submitted for publication in Journal of Porphyrins and Phthalocyanines, in 2014.
  22. Yılmaz,Y., J. Mack, M. Sönmez, T. Nyokong. Photophysicochemical Properties and TD-DFT Calculations of a Novel Terminal Alkyne Substituted Metal Free Phthalocyanine, accepted for publication in Journal of Porphyrins and Phthalocyanines, in 2014.
  23. Zhou, Z., Y. Chang, S. Shimizu, J. Mack, C. Schütt, Z. Zhou, Y. Zhang, R. Herges, Z. Shen, N. Kobayashi. Core-Modified Rubyrins Embedded with Dithienylethene Moieties, accepted for publication in Angewandte Chemie International Edition in 2014.

2013

  1. Ahmed, S. M., H.G. Kruger, T. Govender, G.E. Maguire, Y. Sayed, M.A. Ibrahim, P. Naicker, M.E. Soliman. Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR, Chemical biology & drug design81, 208-218, 2013.
  2. Basson, W. D., M.H. Davel. Category-based phoneme-to-grapheme transliteration, Proc. Interspeech, Lyon, France, accepted, 2013.
  3. Blake, L., M. E. Soliman. Bifunctional anti-HIV/TB inhibitors: perspective from in-silico design and molecular dynamics simulations, Letters in Drug Design and Developments, in press, 2013.
  4. Do Nascimento, J.P.,  J.R.A. Silva,  J. Lameira, C.N. Alves. Metal-dependent inhibition of HIV-1 integrase by 5CITEP inhibitor: A Theoretical QM/MM approach, Chemical Physics Letters. 583, 175-179, 2013.
  5. Fifen, J.J.,  M. Nsangou, Z. Dhaouadi, O. Motapon and N.  Jaidane. Structures of protonated methanol clusters and temperature effects, J. Chem. Phys. 138,184301, 2013.
  6. Ford, T.A. An ab initio Study of the Properties of Some Lithium-bonded Complexes – Comparison with their Hydrogen-bonded Analogues. J. Mol. Structure, 1044, 46-54 2013.
  7. Ford, T. A. The Vibrational Spectra of the Boron Halides and their Molecular Complexes. Part 14. Ab initio Studies of the Boron Trifluoride-Nitrous Acid Complex. S. Afr. J. Chem., 66, 221-230, 2013. 
  8. Gai,  L., J. Mack ,  H. Lu,  B. Zou, H. Liu,  Z. Li . A BODIPY fluorescent probe with selective response for hypochlorous acid and its application in cell imaging, Sensors and Actuators B: Chemical, 182, 1-6, 2013.
  9. Gai L,  J. Mack, H. Lu, H. Yamada, G. Lai, Z. Li, Z. Shen. Novel 2,6-styryl substituted BODIPY isomers: synthesis, photophysical properties and theoretical calculations, Chemistry - A European Journal 20, 1091-1102, 2013.
  10. Govender, P.P., I. Navizet, C. B. Perry, H.M. Marques. DFT studies of trans and cis influences in the homolysis of the Co-C bond in models of the alkylcobalamins, J Phys Chem A., 117(14):3057-68,2013.
  11. Honarparvar, B., T. Govender, E.M.G. Maguire, S.E.S. Soliman, G.H. Kruger. Prospects of Computer Modeling Combined with Spectroscopic Techniques for the Analysis of Enzyme–Inhibitor Interactions: Review of an Integrated Approach for Structure-based Drug Design, Chem. Rev., accepted, 2013.
  12. Karpoormath, R., Y. Sayed, T. Govender, H.G. Kruger, G.E.M. Maguire, M.E.S. Soliman. Novel PCU cage diol peptides as potential targets against wild type CSA HIV-1 protease; Synthesis, biological screening and molecular modeling studies, Medicinal chemistry research, 22, 3918-3933, 2013.
  13. Kuter D., G. A. Venter, K.J. Naidoo,  T.J. Egan. Experimental and time-dependent density functional theory characterization of the uv-visible spectra of monomeric and µ-oxo dimeric ferriprotoporphyrin IX, Inorg. Chem., 51, 10233-10250, J. Geophys. Res., 112, A11101, 2013.
  14. Lenton, A., B. Tilbrook, R. Law, D. Bakker, S. C. Doney, N. Gruber, M. Hoppema, M. Ishii, N. S. Lovenduski, R. J. Matear, B. I. McNeil, N. Metzl, S. E. Mikaloff Fletcher, P. Monteiro, C. Rödenbeck, C. Sweeney,T. Takahashi. Sea-air CO2 fluxes in the Southern Ocean for the period 1990–2009. Biogeosciences Discuss., 10, 285-333, 2013.
  15. Li D., J. A. Lyons, V. E. Pye, L. Vogeley. D. Aragão, C. P. Kenyon, S. T. Shah, C. Doherty, M. Aherne, M.Caffrey. Crystal structure of the integral membrane diacylglycerol kinase Nature, 497(7450),521-524, 2013.
  16. Mack,  J., X. Liang, T. V.  Dubinina, L. G. Tomilova, T. Nyokong,  N. Kobayashi,MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer, Journal of Porphyrins and Phthalocyanines, 17, 1-12, 2013.
  17. Mack, J., J. Nakamura, T. Okujima, H. Yamada, H. Uno, N. Kobayashi,MCD spectroscopy and TD-DFT calculations of low-symmetry acenaphthoporphyrins with dual fluorescence, accepted for publication in Journal of Porphyrins and Phthalocyanines, 2013.
  18. Maharaj, Y., M. E. Soliman.Identification of novel Gyrase B inhibitors as potential anti-TB drugs: Homology  modeling, hybrid virtual screening and molecular dynamics simulations, Chemical biology & Drug Design, in press, 2013.
  19. Makatini, M., K. Petzold, C.N. Alves, N. Ndlovu, B. Honarparvar, P. Govender, T. Govender, H.G. Kruger, Y. Sayed, J. Lameira, G.E.M. Maguire, E.S.M. Soliman. 2D-NMR and Molecular Modelling Studies of Pentacyclo-Undecane Lactam Peptides and Peptoids as Potential HIV-1 Wild Type C-SA Protease Inhibitors, J Enzyme Inhib Med Chem., 28(1), 78–88, 2013.
  20. Malan A. G., O.F. Oxtoby.An accelerated, fully-coupled, parallel 3D hybrid finite-volume fluid–structure interaction scheme, Computer Methods in Applied Mechanics and Engineering, 253, 426-438, 2013.
  21. Malan., N., Reason, C. J. C., and Loveday, B. R.  Variability in Tropical Cyclone Heat Potential over the South West Indian Ocean. J. Geophys. Res. (Oceans), 18, 1-13, 2013.
  22. Manyali, G.S., R. Warmbier, A. Quandt, J.E. Lowther.Ab initio study of elastic properties of super hard and graphitic structures of C3N4. Computational Materials Science, 69, 299–303, 2013.
  23. Manyali, G.S., R. Warmbier, A. Quandt.Computational study of the structural, electronic and optical properties of M2N2(NH): M=C, Si, Ge, Sn, Computational Materials Science, in Press, 2013.
  24. Mattio, L., Zubia, M., Loveday, B. R., Crochelet, E., Duong, N., Payri, C. E., Bhagooli, R., and Bolton, J. Sargassum (Fucales, Phaeophyceae) in Mauritius and Reunion, western Indian Ocean: taxonomic revision and biogeography using hydrodynamic dispersal models. Phycologia, 52 (6), 578-594, 2013.
  25. Merry, B., J. Gain, P. Marais. Fast in-place binning of laser range-scanned point sets, Journal on Computing and Cultural Heritage,  6(3), Article 14, 2013.
  26. Merry, B., J. Gain, P. Marais, P., Moving least-squares reconstruction of large models with GPUs, IEEE Transactions on Visualization and Computer Graphics, to appear, 2013.
  27. Muhire, B. M., D.P. Martin , J. K. Brown, J. Navas-Castillo, E. Moriones, F. M. Zerbini , R. Rivera-Bustamante, V. G. Malath, R. W. Briddon, A. Varsani.  A genome-wide pairwise-identity-based proposal for the classification of viruses in the genus Mastrevirus (family Geminiviridae), Arch Virol , 158, 1411–1424, 2013.
  28. Naicker, P., I. Achilonu, S. Fanucchi, M. Fernandes, M.A. Ibrahim, H.W. Dirr, M.E. Soliman, Y. Sayed. Structural insights into the South African HIV-1 subtype C protease: impact of hinge region dynamics and flap flexibility in drug resistance, Journal of biomolecular structure & dynamics, 31:12, 1370-1380, 2013.
  29. Ngoepe, P.E., R.R. Maphanga, D.C. Sayle. Towards Nanoscale, Book Chapter in Computational Approaches to Energy Materials,  John Wiley & Sons, Ltd, UK, 2013.
  30. Nisha, P.S., R. H. Denver, B. Krishna, K. Vipan. lactam-synthon-interceded synthesis of isatinthioxoimidazolidine conjugates with structural validation using molecular dynamic simulations and cytotoxic evaluation, in press, 2013.
  31. Nsumiwa, S., D. Kuter., S. Wittlin., K.Chibale., T.J. Egan. Structure-activity relationships for ferriprotoporphyrin IX association and β-haematin inhibition by 4-aminoquinolines using experimental and ab initio methods, Bioorg. Med. Chem., 21, 3738-3748, 2013.  
  32. Okouma, P M.,  Y. Fantaye, B. A. Bassett.How Flat is our Universe Really? Physics Letters B,719(1-3),1-4, 2013.
  33. Okujima,  T., C. Ando, J.  Mack, S. Mori, T. Nakae, H. Yamada, K. Ohara, N. Kobayashi., H. Uno.Acenaphthylene-fused cyclo[8]pyrroles with intense NIR region absorption bands, accepted for publication in Chemistry - A European Journal in 2013.
  34. Passmoor, S., C. Cress, A. Faltenbacher, R. Johnston, M. Smith, A Ratsimbazafy, B. Hoyle. Probing the bias of radio sources at high redshift, Monthly Notices of Royal Astronomical Society, 429(3), 2183-2190, 2013.
  35. Pawar, S. A., A.M. Jabgunde, G.E. Maguire, H.G. Kruger, Y. Sayed, M.E. Soliman,  D.D. Dhavale, T. Govender. Linear and cyclic glycopeptide as HIV protease inhibitors, European journal of medicinal chemistry 60C, 144-154, 2013.
  36. Potgieter, M.S.Solar modulation of cosmic rays, Living Rev. in Solar Phys., 10, 3-66, 2013.
  37. Potts, A. J., . A. Hedderson, G. W. Grimm. Constructing phylogenies in the presence of Intra-Individual site polymorphisms (2ISPs) with a focus on the nuclear ribosomal cistron, Systematic Biology advance, 0, 1-16, 2013.
  38. Qu, X., C. Li , H. Chen, J. Mack, Z. Guo, Z. Shen,A red fluorescent turn-on probe for hydrogen sulfide and its application in living cells, accepted for publication in Chemical Communications, 2013.
  39. Randriamampandry, S M., C. M. Cress, S. Crawford. Studying luminous red galaxies to probe H(z) at high redshift, Proc. Of the International Astronomical Union, IAU Symposium, 295, 185-185, 2013.
  40. Reynolds, Q.G., K. Bisaka. Computational modelling of submerged-arc furnace burden behaviour, Proceedings of the 13th International Ferro-alloys Congress – Efficient Technologies in Ferro-alloys Industry, June 9-13, Almaty (Kazakhstan), pp 821-831, 2013.
  41. Reynolds, Q.G. Computational modelling of shear-layer instabilities and vortex formation in DC plasma arcs, Minerals Engineering Journal - Special Edition: Proceedings of Computational Modelling 13, DOI 10.1016/j.mineng.2013.10.027, 2013
  42. Soliman, M. E.Hybrid pharmacophore and structural based virtual screening for potential HIV inhibitors, Drug Development Research, in press, 2013.
  43. Strauss,  R. du T., M.S. Potgieter, S.E.S. Ferreira.  Modelling and observing Jovian electron propagation times in the inner heliosphere, Adv. Space Res, 51, 339–349, 2013.
  44. Strauss R. du T., M.S. Potgieter, S.E.S. Ferreira, Fichtner, H., Scherer K.  Cosmic ray modulation beyond the heliopause: A hybrid modelling approach, Astrophys. J. Lett. 765, L18:1-6, 2013.
  45. Wang  Q., Liu H., Lu H., Lai G., Li Z., Mack J., Shen Z.,Synthesis, characterization and solid-state emission properties of arylsilyl-substituted pyrene derivatives, expected to be accepted for publication soon in Dyes and Pigments in 2013 after minor revision
  46. Weber, B. W., S. W. Kimani, A. Varsani, D. A. Cowan, R. Hunter, G. A. Venter, J. C. Gumbart, B. T. Sewell. The mechanism of Amidases: Mutating the glutamate adjacent to the catalytic triad inactiviates the enzyme due to substrate misposiotioning, Journal of biological Chemistry, 288, 28514-28523, 2013.
  47. Yılmaz, Y., J. Mack, M. K.  Şener, M. Sönmez, T. Nykong. Synthesis, Photophysicochemical Properties and TD-DFT Calculations of Tetrakis(2-Benzoyl-4-Chlorophenoxy) Phthalocyanines, submitted for publication in Photochemistry and Photobiology in 2013.
  48. Zheng, F., A.T. Hutton, C.G.C.E. van Sittert, J. R. Moss,  F. Mapolie. Synthesis, structural characterization and cis-trans isomerization of novel (salicylaldiminato)platinum(II) complexes, Dalton Transactions 42 , 11163 – 11179, 2013.

2012

  1. Abiodun, B.J., Z.D. Adeyewa, P.G. Oguntunde, A.T. Salami, V.O. Ajayi.Modelling the impacts of reforestation on future climate in West Africa, Theor Appl Climatol, DOI10.1007/s00704-012-0614-1, 2012.
  2. Abiodun, B.J., K.A. Lawal, A.T. Salami, A.A. Abatan. Potential impacts influences of global warming on future climate and extreme events in Nigeria, Reg Environ Change, DOI10.1007/s10113-012-038-7, 2012.
  3. Abiodun, B.J., A.T. Salami, O.J. Matthew, S. Odedokun. Potential impacts of afforestation on the climate change and extreme events in Nigeria, Clim Dyn., DOI10.1007/s00382-012-1523-9, 2012.
  4. Ahmed, S.M., H. G. Kruger, T. Govender, G.E.M. Maguire,Y. Sayed, M. Ibrahim, P. Naicker, M.E.S. Soliman. Comparison of the molecular dynamics and calculated binding free energies for nine FDA-approved HIV-1 PR drugs against subtype B and C-SA HIV PR, Chemical Biology & Drug Design, in press, 2012.
  5. Ahmed, S.A., H.G. Kruger, T. Govender, G.E.M. Maguire, Y. Sayed, M. Ibrahim, P. Naicker, M.E.S. Soliman. Comparison of the molecular dynamics and calculated binding free energies for nine FDA-approved HIV-1 PR drugs against subtype B and C-SA HIV PR. Chem. Biol & Drug Des., in press, 2012.
  6. Garavelli, L., A. Gruss, B. Grote, N. Chang, M. Smith, P. Verley, E. K. Stenevik, D.M. Kaplan, C. Lett.Modeling the dispersal of Cape hake ichthyoplankton, Journal of Plankton Research, doi: 10.1093/plankt/fbs039, 2012
  7. Govender, P. P., I. Navizet., C.B. Perry, H.M. Marques. The cisinfluence of the corrin in vitamin B12 models, Chem. Phys. Lett., 550, 150-155, 2012.
  8. Honarparvar, B., M.M. Makatini, S.A. Pawar, K. Petzold, M.E.S. Soliman, P.I. Arvidsson, Y. Sayed, T. Govender, G.E.M. Maguire, H.G. Kruger,Pentacycloundecane-diol-Based HIV-1 Protease Inhibitors: Biological Screening, 2D NMR, and Molecular Simulation Studies, ChemMedChem., 7, 1009, 2012.
  9. Ilgner, R.G., B.D. Davidson.A comparaison of FDTD algorithm implemented on an integrated GPU versus CPU configured as a co-processor, Proceedings of International Conference on Electromganetics in Advanced Applications ICEAA12, Cape Town South Africa, 978-1-4673-03330-0, 1046-1049, 2012.
  10. Kadner, K., D. Dobner, T. Franz, D. Bezuidenhout, M.S. Sirry, P. Zilla, N.H. Davie.Deferred delivery augments the efficiency of hydrogel therapy post myocardial infarction, Biomaterials, 33(7), 2060-2066, 2012.
  11. Karpoormath, R., Y. Sayed, P. Govender, G.E.M. Maguire, H.G. Kruger, T. Govender, M.E.S. Soliman.Pentacycloundecane derived hydroxyl acid peptides: A new class of irreversible non-scissile bridged ether type isoster as potential HIV-1 wild type C-SA protease inhibitors. Bioorg Chem., 40(1),19-29, 2012.
  12. Karpoormath, R, Y. Sayed, T. Govender, H.G. Kruger, G.E.M. Maguire, M.E.S. Soliman. Novel PCU cage diol peptides as potential targets against wild type CSA HIV-1 protease; Synthesis, biological screening and molecular modeling studies, Medicinal chemistry research, in press, 2012.
  13. Kasanda, S.M., C. Zunckel, K. Moodley, B.A. Bassett, P. Okouma. The Sensitivity of BAO Dark Energy Constraints to Isocurvature Perturbations, Journal of Cosmology and Astroparticle Physics, 021,1475-7516, 2012.
  14. Khayile, N.P., J.-R. Tapamo, E. Dube. Perfomance prediction model for distributed applications on multicore clusters,Proceedings of the world congress on Engineering, II, WCE, July 4-6 2012, London, UK, 2012.
  15. Khayile, N.P., J.-R. Tapamo, E. Dube.  Analytical model for predicting the performance of distributed applications on multicore clusters, IAENG International Journal of Computer Science, 39(3), 2012.
  16. Koen, E. J., A.B. Collier, S.K. Maharaj. Particle-in-cell simulations of beam-driven electrostatic waves in a plasma, Physics of Plasmas, 19(4), 042101,2012.
  17. Koen, E. J., A.B. Collier, S.K. Maharaj. A simulation approach of high-frequency electrostatic waves found in Saturn’s magnetosphere, Physics of Plasmas,19(4),042102, 2012.
  18. Kopp, A., I. Büsching, R. du T. Strauss, M. S. Potgieter.  A stochastic differential equation code for multidimensional Fokker-Planck type problems, Computer Physics Comm. 183, 530-542, 2012.
  19. Kortsmit, J., N.H. Davies, R. Miller, J.R. Macadangdang, P. Zilla, T. Franz.The Effect of Hydrogel Injection on Cardiac Function and Myocardial Mechanics in a Computational Post-infarction Model, Comput Methods Biomech Biomed Eng., DOI: 10.1080/ 10255842.2012.656611, 2012.
  20. Kruger, H.G., M. Soliman, Y. Sayed, T. Govender, P Arvidsson, G. Maguire.Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors, Eur J Med Chem, in press, 2012.
  21. Kukovec, B.-M., G. A. Venter, C.L. Oliver. Structural and DFT Studies on the Polymorphism of a Cadmium(II) Dipicolinate Coordination Polymer, Cryst. Growth Des., 12, 456, 2012.
  22. Kumar, R., M.C. Mishra, B.K. Sharma, V. Sharma, J.E. Lowther, V. Vyas, G. Sharma.Electronic structure and elastic properties of TiB2 and ZrB2. Computational Materials Science, 61, 150-157, 2012.
  23. Kuter, D., G.A. Venter, K.J. Naidoo, T.J. Egan. Experimental and time-dependent density functional theory characterization of the UV-visible spectra of monomeric and μ-oxo dimeric ferriprotoporphyrin IX, Inorg. Chem., 51, 10233-10250, 2012.
  24. Landman, S., F.E. Engelbrecht, L.L. Dyson, C.J. Engelbrecht, W.A. Landman.A multi-model ensemble system for short-range weather prediction in South Africa, WaterSA, 38(5), 765-774, 2012.
  25. Letsoalo, T.E., J.E. Lowther. Elastic and thermodynamic properties of potentially superhard carbon boride materials, Journal of Superhard Materials, 34(1), 28-36, 2012.
  26. Lezar, E., D.B. Davidson.Computational Electromagnetic waveguide analysis, Lecture notes in computational science and engineering, Springer-Verlag, 629-642, 2012.
  27. Lima,  A.H., P.R. Souza, N. Alencar, J. Lameira, T. Govender, H.G. Kruger, G.E. Maguire, C.N. Alves.Molecular modeling of T. rangeli, T. brucei gambiense, and T. evansi sialidases in complex with the DANA inhibitor, Chem. Biol. & Drug Des., 80 (1), 114 (doi: 10.1111/j.1747-0285.2012.01380.x ), 2012.
  28. Makatini, M.M, K. Petzold, P.I. Arvidsson, B. Honarparvar, T. Govender, E.M.G. Maguire, R. Parboosing, Y. Sayed, S.E.M. Soliman, G.H. Kruger. Synthesis, Screening and Computational Investigation of Pentacycloundecane-Peptoids as Potent CSA-HIV PR Inhibitors, Eur. J. Med. Chem., 57, 459-468, 2012.
  29. Makatini, M.M., K. Petzold, M.E.S. Soliman, B. Honarparvar, P.I. Arvidsson, Y. Sayed, P. Govender, G.E. M. Maguire, H.G. Kruger, T. Govendera. Pentacycloundecane-Diol-Based HIV-1 Protease Inhibitors: Biological Screening, 2D NMR, and Molecular Simulations Studies, ChemMedChem, In press, 2012.
  30. Manyali, G.S., R. Warmer, A. Quandat, J.E. Lowther. Ab initio study of elastic properties of super hard and graphitic structures of C3N4, Computational Material Science, 69(2013),299-303, 2012.
  31. Muya Kasanda, S., C. Zunckel, K. Moodley, B.A. Bassett, O. Okouma. The sensitivity of BAO dark energy constraints to general isocurvature perturbationsMuya Kasanda, Journal of Cosmology and Astroparticle Physics, Issue 07, 021, 2012.
  32. Naicker, P., I. Achilonu, S. Fannuchi, M. Fernandes, M.A.A. Ibrahim, H.W. Dirr, M.E.S. Soliman, Y. Sayed.  Structural Insights into the South African HIV-1 Subtype C Protease: Importance of hinge region dynamics and flap flexibility in drug resistance, Journal of Biomolecular Structures and Dynamics, in press, 2012.
  33. Navizet, I., C.B. Perry, P.P. Govender, H.M. Marques. cis Influence in Models of Cobalt Corrins by DFT and TD-DFT Studies, J. Phys. Chem. B, 116, 8836-8845, 2012.
  34. Ngobeni, M.D., M. S. Potgieter.Modeling of galactic Carbon in an asymmetrical heliosphere: Effects of asymmetrical modulation conditions, Adv. Space Res., 49, 1660-1669, 2012.
  35. Orisakwe, E.N., V. Sharma, J.E. Lowther. Elastic moduli of advanced orthorhombic binary and ternary metal (V, Ta, Nb) nitrides with the U2S3 structure. Phys. Status Solidi B., 249, 1020–1026, 2012.
  36. Otto, A.J., N. Marais, E. Lezar, B.D. Dacidson. Using the FenICS Package for FEM Solutions in Electromagnetics, IEEE Antenna and Propagation Magazine, 54(4),206-223, 2012.
  37. Ouma, C.N.M., M.Z. Mapelu, N.W. Makau, G.O. Amolo, R. Maezono. Quantum Monte Carlo study of pressure-induced B3-B1 phase transitions in GaAs, Physical review, 86, 104115, 2012.
  38. Oxtoby, O.F., A.G. Malan. A matrix-free, implicit, incompressible fractional-step algorithm for fluid–structure interaction applications, Journal of Computational Physics, 231, 5389-5405, 2012.
  39. Pawar, S.A., A.M. Jabgunde, G.E.M. Maguire, H.G. Kruger, M.E.S. Soliman, P. Govender, Y. Sayed, D. Dhavale, T. Govender. Synthesis and molecular modeling studies of novel carbapeptide analogues for inhibition of HIV-1 protease. EJMC, 53, 13, 2012.
  40. Phillip, G., B.A. Abiodun. The impact of climate change on the Niger River Basin hydroclimatology, Clim Dyn., DOI10.1007/s003-012-1498-6, 2012.
  41. Potgieter, M.S., N. Mwiinga, S.E.S. Ferreira, R. Manuel, D.C Ndiitwani. The long-term variability of cosmic ray protons in the heliosphere: A modeling approach. J. Adv. Res.  2012.
  42. Ramasami. P., T. A. Ford. Ab initioStudies of the Properties of Some Halogen-bonded Complexes of Ammonia, Water, Phosphine and Hydrogen Sulphide. Comput. Theoret. Chem., 990, 227-235, 2012.
  43. Ramasami. P., T.A. Ford. Ab initioStudies of Some Hydrogen-bonded Complexes of Fluoroform – Evidence for Blue-shifted Behaviour. J. Mol. Structure, 1023, 163-169, 2012.
  44. Ratsimbazafy, A., C. Cress, S. Crawford, C. Maraston, R, Nichol, D. Thomas. Age-dating Stellar Populations of Luminous Red Galaxies, Proceedings of the International Astronomical Union, IAU Symposium, 284, 265-267, 2012.
  45. Raccanelli, A.,  G. Zhao, D.J. Bacon, M.J. Jarvis, W.J. Percival, R. P. Norris, H. Rottgering, F. B. Abdalla,
  46. C. Cress, J. Kubwimana, S. Lindsay, R.C. Nichol, M.G. Santos, D. J. Schwarz. Cosmological measurements with forthcoming radio continuum surveys, Monthly Royal Astronomical Society, 424(2), 801-819, 2012.
  47. Reynolds, Q.G. Plasma arc extinction events - insights from high-speed photography and modelling, Proceedings of the 30th International Congress on High Speed Imaging and Photonics, 16-21 September 2012, South Africa, Pretoria, In press, 2012.
  48. Reynolds, Q.G. The dual-electrode DC arc furnace - modelling brush arc conditions, Journal of the Southern African Institute of Mining and Metallurgy, 112(7), 605-611, 2012.
  49. Sabela, M.I., N.J. Gumede, L. Escuder-Gilabert, Y. Martín-Biosca, K. Bisetty, K. Medina-Hernández, M. and  Sagrado, S, Connecting simulated, bioanalytical, and molecular docking data on the stereoselective binding of (±)-catechin to human serum albumin, Anal.BioAnalytical Chemistry, 402, 1899-1909, 2012.
  50. Sabela, M. I., N.J. Gumede, P. Singh, K. Bisetty.Evaluation of antioxidants in herbal tea with a laccase biosensor, International Journal of Electrochemical Science, 7 ,4918-4928, 2012.
  51. Sabela,  M.I., P. Singh, N.J. Gumede, K. Bisetty, S. Sagrado.Evaluation of enantioseparation of (±)-catechin using electrokinetic chromatography and molecular docking, Journal of Scientific Research in Pharmacy, 2 ,1-4, 2012.
  52. Saleh, M, Sharp S-K, Alhamud A, Spottiswoode BS, van der Kouwe AJW, Davies NH, Franz T, Meintjes EM.Long-term Left Ventricular Remodelling in Rat Model of Non-reperfused Myocardial Infarction: Sequential MR Imaging using a 3T Clinical Scanner. Journal of Biomedicine and Biotechnology, 2012.
  53. Singh, P., K. Bisetty.  A molecular dynamics study of Lunasin, South African Journal of Chemistry, 65, 115-124, 2012.
  54. Singh, P., K. Bisetty.Cycloaddition reactions of cross-conjugated azatrienes with sulfene, International journal of organic chemistry, 2, 121-125, 2012.
  55. Singh, P., M. Kumar, J. Gutt, P.J. Rosenthal, K. Kumar, V. Kumar, M.P. Mahajan, K.  Bisetty. Synthesis, docking and in vitro antimalarial evaluation of triazole based beta-lactam-7-chloroquinoline bifunctional hybrids, Bioorganic and Medicinal Chemistry Letters, 22, 57-61, 2012.
  56. Singh, P., K. Kumar, V. Kumar, M.P. Mahajan, K. Bisetty, K.Syntheticstudies on the role of substitutentsat C-3 position on C3-C4 bond cleavage of b-lactam ring : convenient route for diastereoselectivesynthesis of pyridin-2-o nes, Heterocycles, 86 (2), 1301-1322, 2012.
  57. Singh, T., H.G. Kruger, K. Bisetty, T. D. Power. Theoretical study on the formation of the pentacyclo-undecane cage lactam, Computational and Theoretical Chemistry, 986, 63-70, 2012.
  58. Strauss, R. du T., M.S. Potgieter, S.E.S. Ferreira. Modeling ground and space based cosmic ray observations, Adv. Space Res., 49, 392-407, 2012.
  59. Strauss, R. du T., M.S. Potgieter, A. Kopp, I. Büsching.Modeling heliospheric current sheet drift in stochastic cosmic ray transport, Astrophys. Space Sci., 339, 223-236, 2012.

2011

  1. Abiodun, B.J., W.J. Gutowski, A.A. Abatan, J.M. Prusa. An non-hydrostatic Atmospheric Climate Model with grid stretching, Acta Geophysica, 59(6), 1158-1167, 2011.
  2. Bathori, N.B., A. Lemmerer, G. A. Venter, S. A. Bourne, M. R. Caira.Pharmaceutical Co-crystals with Isonicotinamide, Vitamin B3, Clofibric Acid, and Diclofenac and Two Isonicotinamide Hydrates, Cryst. Growth Des., 11, 75, 2011.
  3. Dunkley, J., R. Hlozek, J. Sievers, V. Acquaviva, P.A.R. Ade, P. Aguirre, M. Amiri, J.W. Appel, L.F.  Barrientos, E.S. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, W. Bertrand Doriese, R. Dünner, T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, A. Hajian,  M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, K.M. Huffenberger, D.H. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, J.B. Juin, M. Kaul, J. Klein, A. Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, T.A. Marriage, D. Marsden, P. Mauskopf,    F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, B. Reid, N. Sehgal, B. Sherwin, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R.   Thornton, H. Trac, C. Tucker, R. Warne, E. Wollack, Y. Zhao.The Atacama Cosmology Telescope: Cosmological Parameters from the 2008 Power Spectrum,The Astrophysical Journal, Volume 739(1),id. 52, 2011.
  4. Engelbrecht, F.A., W.A. Landman, C.J. Engelbrecht, S. Stephanie, B. Roux, M.M. Bopape, J.L. McGregor, M. Thatcher.  Multi-scale climate modelling over southern Africa using a variable-resolution model, Water SA, 37, 647-658, 2011.
  5. Hadebe, S.W., H.G. Kruger, R.S. Robinson,A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes, Comp, Theo. Chem., 968, 26. 2011.
  6. Hajian, A., V. Acquaviva, P.A.R. Ade, P. Aguirre,  M. Amiri, J.W. Appel, L.F. Barrientos, E.S. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, D.W. Bertrand, J. Dunkley, R. Dünner, T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, R. Hlozek, K.M. Huffenberger, D.H. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, J. Baptiste Juin, M. Kaul, J. Klein, A. Kosowsky, J.M. Lau,  M. Limon, Y.-T. Lin, R.H. Lupton, T. A. Marriage, D. Marsden, P. Mauskopf, F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, B. Reid,  N. Sehgal, B.D. Sherwin, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, H. Trac, C. Tucker, R. Warne, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope: Calibration with WMAP Using Cross-Correlations, The Astrophysical Journal, 740(1), id. 86, 2011.
  7. Karpoormath, R., Y. Sayed, P. Govender, T. Govender,  H.G. Kruger, M.E.S. Soliman, G.E.M. Maguire. Pentacycloundecane derived hydroxy acid peptides: A new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors, Bioorg. Chem., 2011( 40), 19, 2011.
  8. Lemmerer, A., J. Bernstein, U.J. Griesser, V. Kahlenberg, D.M. Többens, S. Lapidus, P.W.Stephens,  C.  Esterhuysen. A Tale of Two Polymorphic Pharmaceuticals: Pyrithyldione and Propyphenazone and their 1937 Co-crystal Patent, Chem. Eur. J., 17, 13445–13460, 2011.
  9. Lemmerer, A., C. Esterhuysen. OH-phenol∙∙∙OH-alcohol hydrogen bonding as the preferred hydrogen bonded interaction in the crystal structures of three isomers of methylolphenol: Analysis of hydrogen bonding interactions in phenol and alcohol containing molecules, CrystEngComm., 3, 5773-5782, 2011.
  10. Letsoalo, T.E., J.E. Lowther. Computational Investigation into Elastic Properties of bulk and defective Ultra Hard B6O, Journal of Superhard Materials, 33,19-28, 2011.
  11. Gali, A., T. Simon, J.E. Lowther. Ab initio study of local vibration modes of nitrogen-vacancy centre in diamond, New Journal of Physics, 2011. 13, 025016, 2011.
  12. Molepo, M.P., D.P. Joubert. Computational Study of the Structural Phases of ZnO, Phys. Rev. B, 84, 094110, 2011.
  13. Makatini, M.M., T. Chetty, O.K. Onajole, T. Govender, P. Govender P, G.E.M. Maguire, H.G. Kruger. Synthesis and NMR elucidation of novel tetrapeptides, J. Pep. Sci., 8, 114. 2011.
  14. Makatini, M.M., K. Petzold, C. Alves, P.I. Arvidsson, B. Honarparvar, P. Govender, T. Govender, H.G. Kruger, Y. Sayed, J. Lameira, G.E.M. Maguire, M. Soliman. Synthesis, 2D-NMR and Molecular Modelling Studies of Pentacyclo-Undecane Lactam Peptides and Peptoids as Potential HIV-1 Wild type C-SA Protease Inhibitors, J. Enz. Inhib. Med. Chem., doi:10.3109/14756366.2011.633907, 2011.
  15. Makatini, M.M., K. Petzold, S.N. Sriharsha, N. Ndlovu, M.E.S. Soliman, B. Honarparvar, R. Parboosing, A. Naidoo, P.I. Arvidsson, Y. Sayed, P. Govender, G.E.M. Maguire, H.G.Kruger, T. Govender. Synthesis and Structural Studies of Pentacycloundecane-based HIV-1 PR Inhibitors: A Hybrid 2D-NMR and Docking/QM/MM/MD Approach., Eur. J. Med. Chem., 46, 3976, 2011.
  16. Makatini, M.M., K. Petzold, S.N. Sriharsha, M.E.S. Soliman, B. Honarparvar, P.I. Arvidsson, Y. Sayed, P. Govender, G.E.M. Maguire, H.G. Kruger, T. Govendera. Synthesis and Structural Studies of Pentacycloundecane-based HIV-1 PR Inhibitors: A Hybrid 2D-NMR and Docking/QM/MM/MD Approach, Eur J Med Chem., 46(9),3976-85, 2011.
  17. Makatini, M.M., K. Petzold, S.N. Shriharsha, S.E.S. Soliman, B. Honarparvar, Y. Sayed, P. Govender, G.E.M. Maguire, H.G. Kruger, T. Govender. Pentacycloundecane-based inhibitors of wild type C-South African HIV-protease, Bioorg. Med. Chem. Lett., 8, 2274-1177, 2011.
  18. Manuel, R., S.E.S. Ferreira, M.S. Potgieter. Cosmic ray modulation in the outer heliosphere: Predictions for cosmic ray intensities up to the heliopause along Voyager 1 and 2 trajectories, Adv. Space Res., 48, 874-883, 2011.
  19. Manuel, R., S.E.S. Ferreira, M.S. Potgieter, R. du T. Strauss, N.E. Engelbrecht. Time-dependent cosmic ray modulation, Adv. Space Res., 47, 1529-1537, 2011.
  20. Maphanga, R.R., P.E. Ngoepe, T.X.T. Sayle, D.C. Sayle. Amorphisation and recrystallisation study of lithium insertion in manganese dioxide, Physical Chemistry Chemical Physics, 13, 1307-1313, 2011.
  21. Matthews, R.P., G.A. Venter, K. J. Naidoo. Using Solvent Binding and Dielectric Friction to Interpret the Hydration Behavior of Complex Anions, J. Phys. Chem. B., 115, 1045, 2011.
  22. Mousavinezhad, E.S., B. Honarparvar, M.E.S. Soliman. Theoretical study on molecular and electronic properties of the salicylic acid derivatives as anti-inflammatory drugs, Journal of Structural Chemistry, In press, 2011.
  23. Naicker, T., P.I. Arvidsson, H.G. Kruger, G.E.M. Maguire, T. Govender. Tetrahydroisoquinoline based N-oxides as chiral organocatalysts for the asymmetric allylation of aldehydes, Eur. J. Org. Chem., 34, 6923, 2011.
  24. Ngobeni, M. D., M. S. Potgieter. Modulation of galactic cosmic rays in a north-south asymmetrical heliosphere, Adv. Space Res., 48, 300-307, 2011.
  25. Nkosi G. S., M. S. Potgieter, W. R. Webber. Modeling of low-energy galactic electrons in the heliosheath, Adv. Space Res., 48, 1480-1489, 2011.
  26. Oguntunde, P.G., B.J. Abiodun, G. Lischeid. Rainfall trends in Nigeria, 1901-2000, Jurnal of Hydrology, 411, 207-208, 2011.
  27. Potgieter M. S. Cosmic rays in the inner heliosphere: Insights from observations, theory and models, Space Sci. Rev. Online, 2011.
  28. Reynolds, Q.G., B.D. Reddy. Some aspects of dynamic computational modelling of direct current plasma arc phenomena, Proceedings of the 4th International Conference on Computational Methods for Coupled Problems in Science and Engineering, 20-22 June, Kos Island (Greece), 1239-1250, 2011
  29. Reynolds, Q.G. The dual-electrode DC arc furnace - modelling insights, Proceedings of Southern African Pyrometallurgy 2011, 6-9 March, Johannesburg (South Africa), 33-46, 2011
  30. Sehgal, N., H. Trac, V. Acquaviva, P.A.R. Ade, P. Aguirre, M. Amiri, J.W. Appel, L.F. Barrientos,  E.S. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, D.W. Bertrand, J. Dunkley, R. Dünner, T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, A. Hajian, M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, R. Hlozek, D. Holtz, K.M. Huffenberger, D.H. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, A. Jones, J.J. Baptiste, J. Klein, A. Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, T.A. Marriage, D. Marsden, K. Martocci,  P.  Mauskopf, F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, B. Reid, B.D. Sherwin, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, C. Tucker, R. Warne, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope: Cosmology from Galaxy Clusters Detected via the Sunyaev-Zel'dovich Effect,The Astrophysical Journal, 732 (1). 44, 2011.
  31. Sharma, G.P., J.E. Lowther. Ferromagnetism in IV main group element (C) and transition metal (Mn) doped MgO: a density functional perspective, A.I.P. Advances, 1,032129, 2011.
  32. Sharma, V., J.E. Lowther. Ferromagnetism in nitrogen doped oxides. J.Nano- Electron. Phys., 1,453, 2011.
  33. Singh, P., K. Bisetty, P. Govender, H.G. Kruger. Computer Simulation Studies of Trishomocubane Heptapeptide of the Type Ac-Ala3-Tris-Ala3-NHMe, SA J. Chem., 64, 49, 2011.
  34. Singh, T., H.G. Kruger, K. Bisetty, T. Power. Theoretical study on the formation of a pentacyclo-undecane cage lactam. Comp. and Theo. Chem., 986, 63, 2011.
  35. Strauss, R. du T., M.S. Potgieter, I. Büsching, A. Kopp. Modeling the modulation of galactic and Jovian electrons by stochastic processes, Astrophys. J., 735, 83,1-13, 2011.
  36. Strauss, R. du T., M.S. Potgieter, S.E.S. Ferreira. Modeling the acceleration and modulation of anomalous cosmic ray oxygen, Adv. Space Res., 48, 65-75, 2011.
  37. Strauss, R. du T., M.S. Potgieter, A. Kopp and I. Büsching. On the propagation times and energy losses of cosmic rays in the heliosphere, J. Geophys. Res., 116, A12105,1-13, 2011.
  38. Tobias, A., P.A.R. Ade, P.  Aguirre, M. Amiri, J.W. Appel, L.F. Barrientos, E.S. Battistelli, J.R. Bond,  B. Brown, B. Burger, J. Chervenak, M.J. Devlin, D.R. Dicker, D.W. Bertrand, J. Dunkley, R. Dünner, T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, A. Hajian, M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, R. Hlozek, K.M. Huffenberger, D.H. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, J.J. Baptiste, M. Kaul, J. Klein, A. Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, D. Marsden, K. Martocci, P. Mauskopf, F. Menanteau, K. Moodley, H. Moseley,  C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, B. Reid, N. Sehgal, B.D. Sherwin, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, H. Trac, C. Tucker, R. Warne, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope: A Measurement of the Cosmic Microwave Background Power Spectrum at 148 and 218 GHz from the 2008 Southern Survey, Das, Sudeep; Marriage, The Astrophysical Journal, 729 (1),2011.
  39. Marriage, T.A.,  V. Acquaviva, P.A.R. Ade, P. Aguirre, M. Amiri, J.W. Appel, L.F. Barrientos, E.S. Battistelli, J.R.  Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, D.W. Bertrand,  J. Dunkley, R. Dünner,T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, A. Hajian, M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, R. Hlozek, K.M. Huffenberger, D. Handel Hughes, J.P. Hughes, L. Infante, K.D. Irwin, J.J.  Baptiste, M. Kaul, J. Klein,  A.  Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, D. Marsden, K. Martocci, P. Mauskopf,   F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack,  M.R. Nolta, L.A. Page, L. Parker, B. Partridge, H. Quintana, E.D. Reese, B. Reid, N. Sehgal, B.D. Sherwin, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, H. Trac, C. Tucker, R. Warne, G. Wilson, E. Wollack,  Y. Zhao. The Atacama Cosmology Telescope: Sunyaev-Zel'dovich-Selected Galaxy Clusters at 148 GHz in the 2008 Survey, The Astrophysical Journal, 737(2),id. 61, 2011.
  40. Marriage, T.A., J. Baptiste, Y.-T. Lin, D. Marsden, M.R. Nolta, B. Partridge, P.A.R. Ade, P. Aguirre,  M. Amiri, J.W. Appel, L.F. Barrientos, E.L. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, D.W. Bertrand, J. Dunkley, R. Dünner, T. Essinger-Hileman, R. Fisher, J.W. Fowler, A. Hajian, M. Halpern, M. Hasselfield, C. Hernández-Monteagudo, G.C. Hilton, M. Hilton,  A.D. Hincks, R. Hlozek, K.M. Huffenberger, H.D. Handel, P. John, L. Infante, K.D. Irwin, M. Kaul, J. Klein,  A. Kosowsky, J.M. Lau, M. Limon, R.H. Lupton, K. Martocci, P. Mauskopf, F. Menanteau, K. Moodley,  H. Moseley, C.B. Netterfield, M.D. Niemack, L.A. Page, L. Parker, H. Quintana, B. Reid, N. Sehgal, B.D. Sherwin, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, H. Trac, C. Tucker, R. Warne, G. Wilson, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope: Extragalactic Sources at 148 GHz in the 2008 SurveyThe Astrophysical Journal, 731(2), id. 100, 2011.
  41. Van Rensburg, C.K., R.S. Robinson, H.G. Kruger. Part II: Ab initio NMR investigations into the barrier to internal rotation of various oxo- and thio- analogues of 2-oxo-2H-chromen-7-yl dimethylcarbamates, SAJChem., 64, 210, 2011.
  42. Zunckel, C., P. Okouma, S. Muya Kasanda, K. Moodley, B.A. Bassett. Fundamental uncertainty in the BAO scale from isocurvature modes, Physics Letters B, 696(5), 433-437, 2011.

2010

  1. Altaib, M.S., P.I. Arvidsson, T. Govender, G.E.M. Maguire, M. Makatini, O.K. Onajole, H.G. Kruger. Synthesis and NMR elucidation of novel pentacycloundecane based peptides, Magn. Reson.Chem., 48 (6), 435, 2010.
  2. Fowler, F.W., V. Acquaviva, P.A.R. Ade, P. Aguirre, M. Amiri, J.W. Appel, L.F. Barrientos, E.S. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S.R. Dicker, W.B. Doriese, J. Dunkley, R. Dunner, T.Essinger-Hileman, R.P. Fisher, A. Hajian, M. Halpern, M. Hasselfield, C. Hernandez-Monteagudo, G.C. Hilton, M. Hilton, A.D. Hincks, R. Hlozek, K.M. Huffenberger, D.H. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, R. Jimenez, J.B. Juin, M. Kaul, J. Klein, A. Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, T.A. Marriage, D. Marsden, K. Martocci, P. Mauskopf, F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, H. Quintana, B. Reid, N. Sehgal, J. Sievers, D.N. Spergel, S.T. Staggs, D.S. Swetz, E.R. Switzer, R. Thornton, H. Trac, C. Tucker, L. Verde, R. Warne, G. Wilson, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope: A Measurement of the 600 < ell < 8000 Cosmic Microwave Background Power Spectrum at 148 GHz, The Astrophysical Journal, 722(2), 1148-1161, 2010.
  3. Herbert, S.A, G. E. Arnott. Synthesis of Inherently Chiral Calix[4]arenes: Stereocontrol through Ligand Choice, Org Lett., 21, 4600–4603, 2010.
  4. Hincks, A.D., V. Acquaviva, P. Ade, P. Aguirre, M. Amiri, J.W. Appel, L.F. Barrientos, E.S. Battistelli, J.R. Bond, B. Brown, B. Burger, J. Chervenak, S. Das, M.J. Devlin, S. Dicker, W.B. Doriese, J. Dunkley, R. Dunner, T. Essinger-Hileman, R.P. Fisher, J.W. Fowler, A. Hajian, M. Halpern, M. Hasselfield, C. Hernandez-Monteagudo, G.C. Hilton, M. Hilton, R. Hlozek, K. Huffenberger, D. Hughes, J.P. Hughes, L. Infante, K.D. Irwin, R. Jimenez, J.B. Juin, M. Kaul, J. Klein, A. Kosowsky, J.M. Lau, M. Limon, Y.-T. Lin, R.H. Lupton, T. Marriage, D. Marsden, K. Martocci, P. Mauskopf, F. Menanteau, K. Moodley, H. Moseley, C.B. Netterfield, M.D. Niemack, M.R. Nolta, L.A. Page, L. Parker, B. Partridge, H. Quintana, B. Reid, N. Sehgal, J. Sievers, D.N. Spergel, S.T. Staggs, O. Stryzak, D. Swetz, E. Switzer, R. Thornton, H. Trac, C. Tucker, L. Verde, R. Warne, G. Wilson, E. Wollack, Y. Zhao. The Atacama Cosmology Telescope (ACT): Beam Profiles and First SZ Cluster Maps,The Astrophysical Journal Supplement, 191(2),  423-438, 2010.
  5. Lacerda, M., K. Scheffler, C. Seoighe. Epitope discovery with phylogenetic hidden Markov models, Molecular Biology and Evolution, 27, 1212-1220, 2010.
  6. Lezar, E., D.B. Davidson. GPU-Accelerated methods of moments by example: monostatic scattering, IEEE Antennas and Propagation Magazine, 54(6), 120-135, 2010.
  7. Lezar, E., D.B. Davidson. GPU-based LU decomposition for large methods of moments problems, electronic let., 46(17), 0013-5194, 2010.
  8. Lowther, J.E. Elastic and Vibrational Properties of Boron - Carbon Ultra Hard Materials, in Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor, N.O.a.M. Lugovy, Editor Springer: Netherlands, 2010.
  9. Lowther, J.E. Aggregation of interstitial copper atoms in silicon, Materials Science in Semiconductor Processing, 13, 29-23, 2010.
  10. Lowther, J.E. Elastic and Vibration Properties of Diamond-like B-C Materials, Journal of the American Ceramic Society :Ceramic Transactions, 215, 3-15, 2010.
  11. Naicker, T., K. Petzold, T. Singh,  P.I. Arvidsson, H.G. Kruger, G.E.M. Maguire, T.N. Govender. Novel tetrahydroisoquinoline based organocatalysts for asymmetric Diels–Alder reactions: insight into the catalytic mode using ROESY NMR and DFT studies, Tetr. Asym., 21, 2859, 2010.
  12. Ngobeni, M.D., M.S. Potgieter. The heliospheric modulation of cosmic rays: Effects of a latitude dependent solar wind termination shock, Adv. Space Res., 46, 391–401, 2010.
  13. Nkambule. S.M., Lowther, J.E. Crystalline and random "diamond-like" boron-carbon structures, Solid state communications,  150(1-2), 133-136, 2010.
  14. Okeke, O.U., J.E. Lowther. Elastic constants of oxynitride aluminum spinel phases, Chemical Physics Letters, 2010. 494(4-6), 323-325, 2010.
  15. Owen, D.R., R.P. Jaju, B.S. Bhatt. Switching of predation on prey species in presence of predator intereference-II, Int. J. of Pure and Appl. Math., 61(3), 281 – 295, 2010.
  16. Potgieter, M.S. The dynamic heliosphere, solar activity, and cosmic rays, Adv. Space Res. 46, 402-412, 2010.
  17. Potgieter M. S. Heliospheric Physics: The dynamic heliosphere, Nigerian J. Space Res., 8, 161-177, 2010.
  18. Potgieter, M.S. The dynamic heliosphere, solar activity, and cosmic rays, Adv. Space Res., 46, 402-412, 2010.
  19. Potgieter, M.S. R. du T. Strauss. Heliospheric Physics: The heliosphere and galactic cosmic rays, the tiny messengers from outer space, Nigerian J. Space Res., 8, 119-143, 2010.
  20. Potgieter M. S., R. du T. Strauss. Heliospheric Physics: Shock acceleration in the heliosphere & anomalous cosmic rays, Nigerian J. Space Res., 8, 144-160, 2010.
  21. Reynolds, Q.G., R.T. Jones. High-speed photography and modelling of direct-current plasma arcs, Proceedings of the 29th International Congress on High Speed Imaging and Photonics, 20-24 September, Morioka (Japan), B11-1 - B11-6, 2010.
  22. Reynolds, Q.G., R.T. Jones, B.D. Reddy. Mathematical and computational modelling of the dynamic behaviour of direct current plasma arcs, Proceedings of the 12th International Ferro-Alloys Congress, 6-9 June, Helsinki (Finland), 789-801, 2010.
  23. Rouault, M.J., A. Mouche, F. Collard, J. A. Johannessen, B. Chapron. Mapping the Agulhas Current from space: An assessment of ASAR surface current velocities, Journal of Geophysical Research, 15, 2010.
  24. Sayle, T.X.T., P.E. Ngoepe, D.C. Sayle. Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation. Journal of Materials Chemistry, 20, 10452-10458, 2010.
  25. Sharma, P., P. Singh, K. Bisetty, A. Rodriguez, J.J. Perez. Conformational space search of Neuromedin C using replica exchange molecular dynamics and molecular dynamics, Journal of peptide Science, inpress, 2010.
  26. Singh, P., P. Sharma, K. Bisetty, J J. Perez. Molecular Dynamics Simulations of Ac-3Aib-Cage-3Aib-NHMe, Molecular Simulation, 36,1035-1044,  2010.
  27. Strauss, R. du T., M. S. Potgieter. Modelling anomalous cosmic ray oxygen gradients over successive solar cycles, J. Geophys. Res., 115, A12111:1-13, 2010.
  28. Strauss, R. du T., M. S. Potgieter, S. E. S. Ferreira. The heliospheric transport and modulation of multiple charged anomalous Oxygen revisited, Astronomy & Astrophys. 513, A24:1-6, 2010.
  29. Strauss, R. du T., M.S. Potgieter, S.E.S. Ferreira, M.E. Hill. Modelling anomalous cosmic ray oxygen in the heliosheath, Astronomy & Astrophys., 522, A35:1-8, 2010.
  30. Sun, Z.M., R. Ahuja, J.E. Lowther. Mechanical properties of vanadium carbide and a ternary vanadium tungsten carbide, SolidState Communications, 150(15-16), 697-700, 2010.
  31. Tummon, F., F. Solmon, C. Liousse, M. Tadross. Simulation of the direct and semidirect aerosol effects on the southern Africa regional climate during the biomass burning season, Journal of geophysical research, 115, 2010.
  32. Zheng, B., J.E. Lowther. Numerical investigations into mechanical properties of hexagonal silicon carbon nanowires and nanotubes, Nanoscale, 2, 1733, 2010.

2009

  1. Cunnama, D., A. Faltenbacher, C. Cress, S. Passmoor. The velocity-shape alignment of clusters and the kinetic Sunyaev-Zeldovich effect,  MNRAS, 397 L41-L45, 2009.
  2. Corcho, F.J., P. Mokoena, K. Bisetty, J.J Perez. Molecular dynamics simulations of VIP and PACAP27, Biopolymers, 91, 391-400, 2009.
  3. Faltenbacher, A., S.D.M. White. Assembly bias and the dynamical structure of dark matter, The Astrophysical Journal, arXiv: 0909.4302, 2009.
  4. Faltenbacher, A.  The impact of environment on the dynamical structure of satellite systems, Monthly Notices of the Royal Astronomical Society, arXiv:0912.0013, 2009.
  5. Kuttel, M., J.E. Stone. J.E. Gain. Visualisation of Cyclic and Multi-Branched Molecules with VMD, Simon Cross, J. Mol. Graph. Model., 28(2), 131-139, 2009.
  6. Lowther, J.E. P.V. Zinin, L.C. Ming. Vibrational energies of graphene and hexagonal structured planar B-C complexes, Physical Review B, 79(3), 033401, 2009.
  7. Lowther, J.E. Local modes of vibration at the vacancy and vacancy models of defects in diamond, Computational Materials Science, 46(2), 520-523, 2009.
  8. Maphanga, R.R., S.C. Parker. P.E. Ngoepe. Atomistic simulations of electrolytic manganese dioxide, Surface Science, 603, 3184-3190, 2009.
  9. Mmethi, F., J.E. Lowther. Electronic structure calculations of high pressure phases of metal oxynitrides, High Pressure Research, 2009. 29(2), 212-218, 2009.
  10. Okeke, O.U., J.E. Lowther. Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter,  404(20), 3577-3581, 2009.
  11. Potgieter, M. S. Cosmic rays in the dynamic heliosphere, J. Plasma Fusion Res., 8, 132-142, 2009.
  12. Sayle, T.X.T., R.R. Maphanga, P.E. Ngoepe, D.C. Sayle. Predicting the electrochemical properties of MnO2 nanomaterials used in rechargeable Li batteries; Simulating nanostructure at the atomistic level, Journal of American Chemical Society, 13, 6161-6173, 2009.
  13. Sayle, T.X.T., P.E. Ngoepe, D.C. Sayle. Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures, ACS Nano,3, 3308-3314, 2009.
  14. Singh, P., K. Bisetty, M.P. Mahajan. Computational and Experimental studies on the Hetero-Diels-Alder reactions of cross conjugated enaminones with sulphene, South African Journal of Chemistry, 62, 47-55, 2009.
  15. Venter, C., O.C. de Jager, A.-C. Clapson. Predictions of Gamma-Ray Emission from Globular Cluster Millisecond Pulsars above 100 MeV, Astrophysical Journal Letters, 696, L52–L55, 2009.
  16. Wood, N., T. Bhattacharya, B.F. Keele, E. Giorgi, M. Liu, B. Gaschen, M. Daniels, G. Ferrari, B.F. Haynes, A. McMichael,G.M. Shaw, B.H. Hahn, B. Korber, C. Seoighe. HIV evolution in early infection: selection pressures, patterns of insertion and deletion, and the impact of APOBEC, PLoS Pathogens, 5, 2009.

2008

  1. Büsching, I., O. C. de Jager, M.S. Potgieter, C. Venter. A cosmic-ray positron anisotropy due to two middle-aged, nearby pulsars? Astrophys. J. Letters, 678, L39–L42, 2008.
  2. Büsching, I., M.S. Potgieter. The variability of the proton cosmic ray flux on the Sun's way around the galactic center, Adv. Space Res., 42, 504–509, 2008.
  3. Büsching, I., C. Venter, O.C. de Jager. Contributions from nearby pulsars to the local cosmic ray electron spectrum,Adv. Space Res., 42, 497-503, 2008.
  4. Delport, W., K. Scheffler, C. Seoighe. Frequent Toggling between Alternative Amino Acids Is Driven by Selection in HIV-1, PLoS Pathogens, 4, 2008.
  5. Ferreira, S.E.S., O.C. de Jager. Supernova remnant evolution in uniform and non-uniform media. Astronomy & Astrophysics, 478. 17-29, 2008.
  6. Ferreira, S.E.S., K. Scherer, M.S. Potgieter. Cosmic rays in the dynamic heliosheath, Adv. Space Res., 41, 351–360, 2008.
  7. Letsoalo, T., J.E. Lowther. Systematic trends in boron icosahedral structured materials. Physica B-Condensed Matter, 403(17): p. 2760-2767, 2008.
  8. Lowther, J.E. Elastic and electronic properties of oxygen and carbon incorporated into Zr3N4 and Hf3N4. Solid State Communications, 148(11-12), 563-565, 2008.
  9. Ngandu, N.K., K. Scheffler, P. Moore, Z. Woodman, D. Martin, C. Seoighe. Extensive purifying selection acting on synonymous sites in HIV-1 Group M sequences, Virology Journal, 5 (160), 2008.
  10. Nkosi, S., M.S. Potgieter, S.E.S. Ferreira. Electron anisotropies in the inner heliosphere, Planet. Space Sci., 56, 501-509, 2008.
  11. Okeke, O.U. and J.E. Lowther. Theoretical electronic structures and relative stabilities of the spinel oxynitrides M3NO3 (M=B,Al,Ga, In), Phys. Rev B,  77, 094129, 2008.
  12. Potgieter, M. S. Probing the Universe with cosmic rays using high performance computing. SA Journal Science, 104, 465-471, 2008.
  13. Scherer, K., H. Fichtner, S.E.S. Ferreira, I. Büsching, M.S.Potgieter. Are anomalous cosmic rays the main contribution to the low-energy galactic cosmic ray spectrum?, Astrophysical J. Letters, 680, L105–L108, 2008.
  14. Venter, C., O.C. de Jager. Estimate for very high energy Gamma Rays from Globular Cluster Pulsars, AIP Conf. Ser., 1085, 277, 2008.
  15. Venter, C., O.C. de Jager. Constraining A General-Relativistic Frame-Dragging Model for Pulsed Radiation from a Population of Millisecond Pulsars in 47 Tucanae using GLAST LAT, Astrophysical J. Letters, 680, L125–L128, 2008.

2007

  1. Ferreira, S.E.S., M.S. Potgieter, K. Scherer. Transport and acceleration of anomalous cosmic rays in the inner heliosheath, J. Geophys. Res., 112, A11101, 2007.

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