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DFT study of urea interaction with potassium chloride surfaces

Authors: Singh, Ajeet; Ganguly, Bishwajit

Source: Molecular Simulation, Volume 34, Numbers 10-15, September 2008 , pp. 973-979(7)

Publisher: Taylor and Francis Ltd

Wetting of paracetamol surfaces studied by DMol3-COSMO calculations

Authors: Todorova, T.; Delley, B.

Source: Molecular Simulation, Volume 34, Numbers 10-15, September 2008 , pp. 1013-1017(5)

Publisher: Taylor and Francis Ltd

Enhancement and Modeling of the Photocatalytic Degradation of Benzoic Acid

Authors: San, Nevim; Kılıç, Murat; Tuiebakhova, Zoya; Çınar, Zekiye

Source: Journal of Advanced Oxidation Technologies, Volume 10, Number 1, January 2007 , pp. 43-50(8)

Publisher: Science and Technology Network Inc.

Reactivity Indices for ortho/para Monosubstituted Phenols

Authors: San, Nevim; Kılıç, Murat; Çınar, Zekiye

Source: Journal of Advanced Oxidation Technologies, Volume 10, Number 1, January 2007 , pp. 51-59(9)

Publisher: Science and Technology Network Inc.

Modeling of the Photocatalytic Degradation Reactions of Aromatic Pollutants: A Solvent Effect Model

Authors: Kılıç, Murat; San, Nevim; Çınar, Zekiye

Source: Journal of Advanced Oxidation Technologies, Volume 10, Number 1, January 2007 , pp. 60-66(7)

Publisher: Science and Technology Network Inc.

The conductor-like screening model for polymers and surfaces

Author: Delley, B.

Source: Molecular Simulation, Volume 32, Number 2, February 2006 , pp. 117-123(7)

Publisher: Taylor and Francis Ltd

Nuclear Science Utilisation and Reliability of High Power Proton Accelerators Workshop Proceedings, Daejeon, Republic of Korea, 16-19 May 2004: PRIMARY ISOTOPIC YIELDS FOR MSDM CALCULATIONS OF SPALLATION REACTIONS ON 208Pb WITH PROTON ENERGY OF 1 GeV

Author: OECD Nuclear Energy Agency,

Source: SourceOECD Nuclear Energy, Volume 2005, Number 16, April 2006 , pp. 560-573(14)

Publisher: OECD - Organisation for Economic Co-operation and Development

Prediction of Adsorption Equilibria from Physical Properties of the Pure Components

Authors: Schürer, Gudrun; Peukert, Wolfgang

Source: Adsorption, Volume 11, Supplement 1, July 2005 , pp. 43-47(5)

Publisher: Springer

Amides containing two norbornene fragments. Synthesis and chemical transformations

Authors: Kas’yan, L.; Isaev, A.; Kas’yan, A.; Golodaeva, E.; Karpenko, D.; Tarabara, I.

Source: Russian Journal of Organic Chemistry, Volume 40, Number 10, October 2004 , pp. 1415-1426(12)

Publisher: MAIK Nauka/Interperiodica

Static Influence of Ligands: Comparison of DFT Calculations with Experimental Data

Authors: Yatsenko A.V.; Kudryavtsev I.K.; Zakharov M.A.; Aslanov L.A.

Source: Russian Journal of Coordination Chemistry, Volume 30, Number 1, January 2004 , pp. 1-7(7)

Publisher: MAIK Nauka/Interperiodica

Mechanism of the complexation reaction of aluminum chloride with o-hydroxy-benzophenone

Authors: Sancho M.I.; Almandoz M.C.; Blanco S.E.; Ferretti F.H.

Source: Journal of Molecular Structure: THEOCHEM, Volume 634, Number 1, 5 September 2003 , pp. 107-120(14)

Publisher: Elsevier

Theoretical interpretation of electronic absorption and emission transitions in 9-acridinones

Authors: Bouzyk A.; Jozwiak L.; Kolendo A.Y.; Blazejowski J.

Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 59, Number 3, February 2003 , pp. 543-558(16)

Publisher: Elsevier

Prediction of thermophysical properties of alternative refrigerants by computational chemistry

Authors: Milocco O.; Fermeglia M.; Pricl S.

Source: Fluid Phase Equilibria, Volume 199, Number 1, 30 June 2002 , pp. 15-21(7)

Publisher: Elsevier

AM1 and PM3 Study of Tautomerism of Hypoxanthine in the Gas and Aqueous Phases

Author: Civcir P.Ü.

Source: Structural Chemistry, Volume 12, Number 1, February 2001 , pp. 15-21(7)

Publisher: Springer

A theoretical study of tautomerism of 2,6-dithioxanthine in the gas and aqueous phases using AM1 and PM3 methods

Author: Civcir P.U.

Source: Journal of Molecular Structure: THEOCHEM, Volume 572, Number 1, 17 September 2001 , pp. 5-13(9)

Publisher: Elsevier

Glutathione radical: Intramolecular H abstraction by the thiyl radical

Authors: Rauk A.; Armstrong D.A.; Berges J.

Source: Canadian Journal of Chemistry, Volume 79, Number 4, April 2001 , pp. 405-417(13)

Publisher: NRC Research Press

AM1 and PM3 study of tautomerism of xanthine in the gas and aqueous phases

Author: Civcir P.U.

Source: Journal of Molecular Structure: THEOCHEM, Volume 545, Number 1, 9 July 2001 , pp. 7-15(9)

Publisher: Elsevier

Tautomerism of 2-thioxanthine in the gas and aqueous phases using AM1 and PM3 methods

Author: Civcir P.U.

Source: Journal of Molecular Structure: THEOCHEM, Volume 546, Number 1, 16 July 2001 , pp. 163-173(11)

Publisher: Elsevier

Tautomerism of 6-thioguanine in the gas and aqueous phases using AM1 and PM3 methods

Author: Civcir P.U.

Source: Journal of Molecular Structure: THEOCHEM, Volume 536, Number 2, 28 February 2001 , pp. 161-171(11)

Publisher: Elsevier

Migration tendencies of alkyl groups in the rearrangements of lithium trialkyl ethynyl borates: semi-empirical analysis of the transition state

Authors: Threlfall C.A.; Cole T.E.

Source: Journal of Molecular Structure: THEOCHEM, Volume 541, Number 1, 31 May 2001 , pp. 213-226(14)

Publisher: Elsevier