Search Results

Tautomeric forms study of 1H-(2′-pyridyl)-3-methyl-5-hydroxypyrazole and 1H-(2′-pyridyl)-3-phenyl-5-hydroxypyrazole. Synthesis, structure, and cytotoxic activity of their complexes with palladium(II) ions

Authors: Ciolkowski, Michal; Paneth, Piotr; Lorenz, Ingo-Peter; Mayer, Peter; Rozalski, Marek; Krajewska, Urszula; Budzisz, Elzbieta

Source: Journal of Enzyme Inhibition and Medicinal Chemistry, Volume 24, Number 6, December 2009 , pp. 1257-1268(12)

Publisher: Informa Healthcare

Electronic and optical properties of silole-based derivatives

Authors: Li, C.B.; Yang, G.X.; Huang, Z.H.; Xin, Y.; Wang, C.; Yuan, J.H.

Source: Pigment & Resin Technology, Volume 38, Number 6, 2009 , pp. 387-391(5)

Publisher: Emerald Group Publishing Limited

Tooth loss prevalence and risk indicators in an isolated population of Brazil

Authors: Corraini, Priscila; Baelum, Vibeke; Pannuti, Claudio Mendes; Pustiglioni, Alessandro Nautili; Romito, Giuseppe Alexandre; Pustiglioni, Francisco Emilio

Source: Acta Odontologica Scandinavica, Volume 67, Number 5, September 2009 , pp. 297-303(7)

Publisher: Informa Healthcare

Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Authors: Abdallah, Mariam R.; Hasan, Muhammad A.; Zaki, Mohamed I.

Source: Adsorption Science and Technology, Volume 27, Number 3, April 2009 , pp. 215-253(39)

Publisher: Multi-Science Publishing Co Ltd

Spectroscopic and Theoretical Approaches for the Determination of Heparin Saccharide Structure and the Study of Protein-Glycosaminoglycan Complexes in Solution

Authors: Rudd, T. R.; Yates, E. A.; Hricovini, M.

Source: Current Medicinal Chemistry, Volume 16, Number 35, December 2009 , pp. 4750-4766(17)

Publisher: Bentham Science Publishers

Radiation-induced defects in quartz: a multifrequency EPR study and DFT modelling of new peroxy radicals

Authors: Pan, Yuanming; Nilges, M.J.; Mashkovtsev, R.I.

Source: Mineralogical Magazine, Volume 73, Number 4, August 2009 , pp. 519-535(17)

Publisher: Mineralogical Society

Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al

Authors: Botis, S.M.; Pan, Yuanming

Source: Mineralogical Magazine, Volume 73, Number 4, August 2009 , pp. 537-550(14)

Publisher: Mineralogical Society

Theoretical study on the thermal decomposition of model compounds for Poly (dialkyl fumarate)

Authors: Wang, Yanling; Wang, Xueye; Liu, Liming; Peng, Xinyu

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1043-1049(7)

Publisher: Springer

Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT

Authors: Zuo, Zhijun; Huang, Wei; Han, Peide; Li, Zhihong

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1079-1083(5)

Publisher: Springer

Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z

Authors: Rodríguez-Sanchez, Isis; Glossman-Mitnik, Daniel; Zaragoza-Contreras, E.

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1133-1143(11)

Publisher: Springer

Electronic Switch in the Carbon-Centered [Re₁₂CS₁₇(CN)₆] ⁿ⁻ Nanocluster

Authors: Gabuda, S.; Kozlova, S.; Mironov, Yu.; Fedorov, V.

Source: Nanoscale Research Letters, Volume 4, Number 9, September 2009 , pp. 1110-1114(5)

Publisher: Springer

Structural analysis of phosphatidyl choline lipids and glycerol precursors

Authors: Goursot, Annick; Mineva, Tzonka; Krishnamurty, Sailaja; Salahub, Dennis R.

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1261-1267(7)

Publisher: NRC Research Press

A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine-phosphinite ligands

Authors: Donald, Steven M.A.; Vidal-Ferran, Anton; Maseras, Feliu

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1273-1279(7)

Publisher: NRC Research Press

Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule — Implications in oil asphaltene stability

Author: Ruiz-Morales, Yosadara

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1280-1295(16)

Publisher: NRC Research Press

Kohn-Sham DFT and ligand-field theory — Is there a synergy?

Authors: Schäffer, Claus E.; Bendix, Jesper

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1302-1312(11)

Publisher: NRC Research Press

Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine-iron(II) complexes — A computational study

Author: Tobisch, Sven

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1392-1405(14)

Publisher: NRC Research Press

Theoretical prediction of O-H, Si-H, and Si-C σ-bond activation reactions by titanium(IV)-imido complex

Authors: Ochi, Noriaki; Nakao, Yoshihide; Sato, Hirofumi; Sakaki, Shigeyoshi

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1415-1424(10)

Publisher: NRC Research Press

Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study

Authors: Wu, Hong; Hall, Michael B.

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1460-1469(10)

Publisher: NRC Research Press

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

Authors: Gajewski, Melissa; Klobukowski, Mariusz

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1492-1498(7)

Publisher: NRC Research Press

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn^IVMn^III complexes

Authors: Schinzel, Sandra; Kaupp, Martin

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1521-1539(19)

Publisher: NRC Research Press