Density functional solvation model based on CM2 atomic charges

1998 ◽  
Vol 109 (20) ◽  
pp. 9117-9133 ◽  
Author(s):  
Tianhai Zhu ◽  
Jiabo Li ◽  
Gregory D. Hawkins ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional ◽  
Atomic Charges ◽  
Solvation Model ◽  
Model Based

Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998); 111, 5624 (E) (1999)]

2000 ◽  
Vol 113 (9) ◽  
pp. 3930-3930
Author(s):  
Tianhai Zhu ◽  
Jiabo Li ◽  
Gregory D. Hawkins ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Atomic Charges ◽  
Solvation Model ◽  
Model Based

scholarly journals Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998)]

1999 ◽  
Vol 111 (12) ◽  
pp. 5624-5624 ◽  
Author(s):  
Tianhai Zhu ◽  
Jiabo Li ◽  
Gregory D. Hawkins ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Atomic Charges ◽  
Solvation Model ◽  
Model Based

Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges

1999 ◽  
Vol 110 (12) ◽  
pp. 5503-5513 ◽  
Author(s):  
Tianhai Zhu ◽  
Jiabo Li ◽  
Daniel A. Liotard ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Atomic Charges ◽  
Solvation Model ◽  
Reaction Field ◽  
Model Based ◽  
Self Consistent

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

2018 ◽  
Author(s):  
Alejandro Lara ◽  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electron Density ◽  
Partition Coefficients ◽  
Dna Bases ◽  
Atomic Charges ◽  
Free Energies ◽  
Solvation Model ◽  
Minimal Basis ◽  
Methylated Dna ◽  
Implicit Solvation Model ◽  
Good Agreement

<div> <div> <div> <p>Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have been also used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in vac- uum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account deriving the atomic charges of polar DNA bases and when the energy needed to polarize the electron den- sity of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogues. Comparison of the two partitioning methods Hirsheld-I and Minimal Basis Iterative Stockholder (MBIS) revealed some deficiencies in the Hirshfeld-I method related to nonexistent isolated anionic nitrogen pro-atoms used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. </p> </div> </div> </div>

scholarly journals Octupole correlations in light actinides from the interacting boson model based on the Gogny energy density functional

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
K. Nomura ◽  
R. Rodríguez-Guzmán ◽  
Y. M. Humadi ◽  
L. M. Robledo ◽  
J. E. García-Ramos
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Interacting Boson Model ◽  
Energy Density Functional ◽  
Model Based ◽  
Boson Model

scholarly journals Chemical Energetics and Atomic Charges Distribution of Variably Sized Hydrated Sulfate Clusters in the light of Density Functional Theory

2021 ◽  
Vol 25 (1) ◽  
pp. 595
Author(s):  
Anant Babu Marahatta
Keyword(s):  
Structural Stability ◽  
Density Functional ◽  
Hydration Number ◽  
Binding Energies ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Atomic Charges ◽  
Electronic Interactions ◽  
Hydrogen Bond Formation ◽  
Depth Analysis

Among the ions classified in the Hofmeister series, the firstly ranked divalent sulfate anion has the strongest hydrating and water-structure making propensity. This unique characteristic actually makes it kosmotropic which causes water molecules to interact each other and contributes to gain structural stability of its hydrated clusters [SO42−(H2O)n]n = 1−40. In this study, few variably sized microhydrated sulfate clusters [SO42−(H2O)n]n = 1−4, 16 are considered separately, and inquired their chemical energetics and atomic charge distributions through ab initio based theoretical model. The main objective of this insight is to specify and interpret their thermodynamic stabilities, binding energies, and specific bonding and electronic interactions quantum mechanically. An in-depth analysis of their change in relative ground state electronic energy with respect to hydration number indicates stronger affinity of the sulfate ion towards water molecules while attaining structural stability in any aqueous type solutions. The mathematically determined values of their binding energy (DE) almost holds up the same with this structural stability order: [SO42−(H2O)16] > [SO42−(H2O)4] > [SO42−(H2O)3] > [SO42−(H2O)2] > [SO42−(H2O)], as reliable as experimentally and molecular dynamics simulation predicted trend. Moreover, the Mulliken derived partial atomic charges feature qualitative charge distribution in them which not only depicts electronic interactions between the specific atoms but also exemplifies the involvement of central sulfate units in hydrogen bond formation with surrounding water molecules.

scholarly journals Investigation of the absorption of CO2 in ionic liquid

2016 ◽  
Vol 29 (1) ◽  
pp. 41-46
Author(s):  
Kalyan Dhar ◽  
Syed Fahim
Keyword(s):  
Ionic Liquid ◽  
Binding Sites ◽  
Density Functional ◽  
Room Temperature ◽  
Minimum Energy ◽  
Environmental Concerns ◽  
Co2 Absorption ◽  
Solvation Model ◽  
Functional Theory ◽  
The Density Functional Theory

Due to environmental concerns, current interest is the development of technologies that may be able to remove CO2 efficiently from exhaust gases and thus avoid its dispersion in the atmosphere. The density functional theory (DFT) calculations with the modern continuum solvation model (IEFPCM-SMD) was used to study the mechanism of CO2 absorption in room temperature ionic liquid such as, [EMIM][BF4] (1-ethyl-3- methylimidazolium tetrafluoroborate). We determine the minimum energy structures and to determine the possible binding sites for CO2 absorption process in [EMIM][BF4]; by comparing the relative minimum energy of [EMIM][BF4] in the presence and absence of CO2.Bangladesh J. Sci. Res. 29(1): 41-46, June-2016

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