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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 109, 2011 - Issue 21
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Research Articles

An efficient method for accurate evaluation of the site–site direct correlation functions of molecular fluids

Shuangliang Zhao Departments of Chemical and Environmental Engineering and Mathematics, University of California, Riverside, California 92521, USA
&
Jianzhong Wu Departments of Chemical and Environmental Engineering and Mathematics, University of California, Riverside, California 92521, USACorrespondence[email protected]
Pages 2553-2564 | Received 28 Jul 2011, Accepted 04 Sep 2011, Published online: 06 Oct 2011

Citations (20)

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Shijie Sheng & Jianzhong Wu. (2016) Direct correlation functions for three-site and four-site water models. Molecular Physics 114:16-17, pages 2351-2363.
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Articles from other publishers (19)

Siqin Cao, Michael L. Kalin & Xuhui Huang. (2023) EPISOL : A software package with expanded functions to perform 3D‐RISM calculations for the solvation of chemical and biological molecules . Journal of Computational Chemistry 44:17, pages 1536-1549.
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Siqin Cao, Yunrui Qiu, Ilona C. Unarta, Eshani C. Goonetilleke & Xuhui Huang. (2022) The Ion-Dipole Correction of the 3DRISM Solvation Model to Accurately Compute Water Distributions around Negatively Charged Biomolecules. The Journal of Physical Chemistry B 126:43, pages 8632-8645.
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Yu Li, Qingwei Gao, Xiaofei Xu, Ping Li & Shuangliang Zhao. (2022) Solvent-evolution-coupled single ion diffusion into charged nanopores. Journal of Molecular Liquids 362, pages 119776.
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Cheng Cai, Weiqiang Tang, Chongzhi Qiao, Bo Bao, Peng Xie, Shuangliang Zhao & Honglai Liu. (2022) A reaction density functional theory study of solvent effect in the nucleophilic addition reactions in aqueous solution. Green Energy & Environment 7:4, pages 782-791.
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Changjie Lu, Weiqiang Tang, Zijiang Dou, Peng Xie, Xiaofei Xu & Shuangliang Zhao. (2021) A reaction density functional theory study of solvent effects on keto-enol tautomerism and isomerization in pyruvic acid. Chinese Journal of Chemical Engineering 31, pages 10-16.
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Tomoaki Yagi & Hirofumi Sato. (2020) Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions. The Journal of Chemical Physics 153:16.
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Cheng Cai, Weiqiang Tang, Chongzhi Qiao, Peng Jiang, Changjie Lu, Shuangliang Zhao & Honglai Liu. (2019) A reaction density functional theory study of the solvent effect in prototype S N 2 reactions in aqueous solution . Physical Chemistry Chemical Physics 21:45, pages 24876-24883.
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Weiqiang Tang, Cheng Cai, Shuangliang Zhao & Honglai Liu. (2018) Development of Reaction Density Functional Theory and Its Application to Glycine Tautomerization Reaction in Aqueous Solution. The Journal of Physical Chemistry C 122:36, pages 20745-20754.
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Shijie Sheng, Michael Miller & Jianzhong Wu. (2017) Molecular Theory of Hydration at Different Temperatures. The Journal of Physical Chemistry B 121:28, pages 6898-6908.
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Jia Fu & Jianzhong Wu. (2016) Toward high-throughput predictions of the hydration free energies of small organic molecules from first principles. Fluid Phase Equilibria 407, pages 304-313.
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Ekaterina L. Ratkova, David S. Palmer & Maxim V. Fedorov. (2015) Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy. Chemical Reviews 115:13, pages 6312-6356.
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Jia Fu, Yu Liu & Jianzhong Wu. (2015) Molecular density functional theory for multiscale modeling of hydration free energy. Chemical Engineering Science 126, pages 370-382.
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Shuangliang Zhao, Yu Liu, Xueqian Chen, Yunxiang Lu, Honglai Liu & Ying Hu. 2015. Mesoscale Modeling in Chemical Engineering Part II. Mesoscale Modeling in Chemical Engineering Part II 1 83 .
Gennady N. Chuev, Ivan Vyalov & Nikolaj Georgi. (2014) Extraction of site-site bridge functions and effective pair potentials from simulations of polar molecular liquids. Journal of Computational Chemistry 35:13, pages 1010-1023.
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Shuangliang Zhao, Yu Liu, Honglai Liu & Jianzhong Wu. (2013) Site-site direct correlation functions for three popular molecular models of liquid water. The Journal of Chemical Physics 139:6.
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Yu Liu & Jianzhong Wu. (2013) Communication: Long-range angular correlations in liquid water. The Journal of Chemical Physics 139:4.
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Shuangliang Zhao, Honglai Liu, Rosa Ramirez & Daniel Borgis. (2013) Accurate evaluation of the angular-dependent direct correlation function of water. The Journal of Chemical Physics 139:3.
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Yu Liu, Shuangliang Zhao & Jianzhong Wu. (2013) A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains. Journal of Chemical Theory and Computation 9:4, pages 1896-1908.
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Gennady N. Chuev, I. Vyalov & N. Georgi. (2013) Extraction of atom–atom bridge and direct correlation functions from molecular simulations: A test for ambient water. Chemical Physics Letters 561-562, pages 175-178.
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