Search Results

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

Authors: Yokogawa, Daisuke; Sato, Hirofumi; Gusarov, Sergey; Kovalenko, Andriy

Source: Canadian Journal of Chemistry, Volume 87, Number 12, 1 December 2009 , pp. 1727-1732(6)

Publisher: NRC Research Press

Molecular dynamics simulations of N-methylacetamide (NMA) in water by the ABEEM/MM model

Authors: Qian, Ping; Lu, Li-Nan; Yang, Zhong-Zhi

Source: Canadian Journal of Chemistry, Volume 87, Number 12, 1 December 2009 , pp. 1738-1746(9)

Publisher: NRC Research Press

Using the solvation parameter model to characterize functionalized ionic liquids containing the tris(pentafluoroethyl)trifluorophosphate (FAP) anion

Authors: Zhao, Qichao; Eichhorn, Jens; Pitner, William; Anderson, Jared

Source: Analytical and Bioanalytical Chemistry, Volume 395, Number 1, September 2009 , pp. 225-234(10)

Publisher: Springer

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules

Authors: Miró, Pere; Poblet, Josep M.; Ávalos, Josep B.; Bo, Carles

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1296-1301(6)

Publisher: NRC Research Press

Jones and magnetoelectric birefringence of pure substances — A computational study

Authors: Rizzo, Antonio; Shcherbin, Dmitry; Ruud, Kenneth

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1352-1361(10)

Publisher: NRC Research Press

Reactive Extraction of Formic Acid by using Tri Octyl Amine (TOA)

Author: Uslu, Hasan

Source: Separation Science and Technology, Volume 44, Number 8, June 2009 , pp. 1784-1798(15)

Publisher: Taylor and Francis Ltd

Application of the linear interaction energy method for rational design of artemisinin analogues as haeme polymerisation inhibitors

Authors: Srivastava, M.; Singh, H.; Naik, P. K.

Source: SAR and QSAR in Environmental Research, Volume 20, Numbers 3-4, April 2009 , pp. 327-355(29)

Publisher: Taylor and Francis Ltd

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents¹

Authors: Pye, Cory C.; Ziegler, Tom; van Lenthe, Erik; Louwen, Jaap N.

Source: Canadian Journal of Chemistry, Volume 87, Number 7, 1 July 2009 , pp. 790-797(8)

Publisher: NRC Research Press

The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study¹

Authors: Barry, Stephen D.; Rickard, Gail A.; Pushie, M. J.; Rauk, Arvi

Source: Canadian Journal of Chemistry, Volume 87, Number 7, 1 July 2009 , pp. 942-953(12)

Publisher: NRC Research Press

Computer Simulation Study of Model Nafion Membrane in Water/Methanol Solvent

Authors: Chertovich, Alexander; Khalatur, Pavel G.; Khokhlov, Alexei R.

Source: Composite Interfaces, Volume 16, Number 4, 2009 , pp. 547-577(31)

Publisher: VSP, an imprint of Brill

Receptor Dependent Multidimensional QSAR for Modeling Drug - Receptor Interactions

Author: Polanski, Jaroslaw

Source: Current Medicinal Chemistry, Volume 16, Number 25, September 2009 , pp. 3243-3257(15)

Publisher: Bentham Science Publishers

Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

Authors: Picalek, Jan; Kolafa, Jiri

Source: Molecular Simulation, Volume 35, Number 8, July 2009 , pp. 685-690(6)

Publisher: Taylor and Francis Ltd

Molecular Mechanics Force Fields and their Applications in Drug Design

Authors: Pissurlenkar, Raghuvir R.S.; Shaikh, Mushtaque S.; Iyer, Radhakrishnan P.; Coutinho, Evans C.

Source: Anti-Infective Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry - Anti-Infective Agents), Volume 8, Number 2, April 2009 , pp. 128-150(23)

Publisher: Bentham Science Publishers

Characterisation of room temperature ionic liquid chromatographic stationary phases by combining experimental retention factor and partition coefficient data into a single model

Authors: Sprunger, Laura; Gibbs, Jennifer; Baltazar, Quinner; Acree, William; Abraham, Michael; Anderson, Jared

Source: Physics and Chemistry of Liquids, Volume 47, Number 1, February 2009 , pp. 74-83(10)

Publisher: Taylor and Francis Ltd

Retention Factor in Micellar Liquid Chromatography on the Basis of Linear Solvation Energy Relationships

Authors: Tian, Minglei; Row, Kyung Ho

Source: Journal of Liquid Chromatography & Related Technologies, Volume 32, Number 6, March 2009 , pp. 772-787(16)

Publisher: Taylor and Francis Ltd

Multiscale modelling of asphaltene disaggregation

Authors: Stoyanov, Stanislav; Gusarov, Sergey; Kovalenko, Andriy

Source: Molecular Simulation, Volume 34, Numbers 10-15, September 2008 , pp. 953-960(8)

Publisher: Taylor and Francis Ltd

Thermodynamics of 1 : 1 electrolyte solutions at 298.15 K in aqua-DMF mixed solvent system: excess volume of mixing

Authors: Deshwal, Bal Raj; Singh, Krishan Chander

Source: Physics and Chemistry of Liquids, Volume 46, Number 6, December 2008 , pp. 599-609(11)

Publisher: Taylor and Francis Ltd

Thermodynamic study of the binding of calcium and magnesium ions with myelin basic protein using the extended solvation theory

Authors: Behbehani, G. Rezaei; Saboury, A. A.; Divsalar, A.

Source: Acta Biochimica et Biophysica Sinica, Volume 40, Number 11, November 2008 , pp. 964-969(6)

Publisher: Blackwell Publishing

Extension of the Three-Particle-Interaction Model for Electrolyte Solutions

Authors: Xinlei, Ge; Xidong, Wang; Wangxi, Zhu; Mei, Zhang; Min, Guo; Wenchao, Li

Source: Materials and Manufacturing Processes, Volume 23, Number 8, October 2008 , pp. 737-742(6)

Publisher: Taylor and Francis Ltd

Theoretical study on the mechanism for the reaction of pentafulvenone with HNC in singlet and triplet states, interconversions and solvation effect

Authors: Pan, Xiu-Mei; Jia, Xiu-Juan; Liu, Ying; Li, Sha; Sun, Hao; Tang, Yi-Zhen; Su, Zhong-Min; Wang, Rong-Shun

Source: Molecular Physics, Volume 106, Number 14, July 2008 , pp. 1767-1776(10)

Publisher: Taylor and Francis Ltd