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Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2007, Volume 3, Issue 1, pp. 156 - 169
Generalized Born (GB) models provide a computationally efficient means of representing the electrostatic effects of solvent and are widely used, especially in... 
ALPHA-HELICAL PEPTIDES | DYNAMICS SIMULATIONS | PROTEIN STRUCTURES | ELECTROSTATIC FORCES | BIOLOGICAL MOLECULES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IMPLICIT SOLVENT MODELS | POISSON-BOLTZMANN EQUATION | SOLVATION MODEL | DIELECTRIC MEDIUM | NUCLEIC-ACIDS
Journal Article
Langmuir, ISSN 0743-7463, 01/2019, Volume 35, Issue 2, pp. 551 - 560
We perform atomistic simulations of nanometer-separated charged surfaces in the presence of monovalent counterions at fixed water chemical potential. The... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | MEMBRANES | CHEMISTRY, PHYSICAL | ELECTROLYTE-SOLUTIONS | BILAYERS | ADSORPTION | DOUBLE-LAYER FORCES | CHEMISTRY, MULTIDISCIPLINARY | COUNTERIONS | DEPENDENCE | POISSON-BOLTZMANN | MICA SURFACES | INTERFACES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 12, p. 124124
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2/2011, Volume 13, Issue 9, pp. 419 - 4118
Electrostatic interactions between charged, distant colloids in a bulk electrolyte solution do not depend on the inherent structure of ions and a solvent... 
CHEMISTRY, PHYSICAL | POISSON-BOLTZMANN | COLLOIDAL PARTICLES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WATER
Journal Article
SIAM Journal on Scientific Computing, ISSN 1064-8275, 01/2019, Volume 41, Issue 2, pp. B320 - B350
In this paper, a domain decomposition method for the Poisson-Boltzmann (PB) solvation model that is widely used in computational chemistry is proposed. This... 
Numerical Analysis | Mathematics
Journal Article
Progress in Biophysics and Molecular Biology, ISSN 0079-6107, 2011, Volume 105, Issue 3, pp. 208 - 222
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 11, p. 114106
Although three-dimensional site-site molecular integral equations of liquids are a powerful tool of the modern theoretical chemistry, their applications to the... 
MOLECULAR-DYNAMICS | INTERFACE | LIQUID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | FREE-ENERGY | SOLVATION | POISSON-BOLTZMANN EQUATION | INTERACTION SITE MODEL | DIRECT INVERSION | WATER
Journal Article
by Yang, X and Baik, MH
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 06/2006, Volume 128, Issue 23, pp. 7476 - 7485
The mechanism of the catalytic oxidation of water by cis, cis-[(bpy)(2)Ru(OH2)](2)O4+ to give molecular dioxygen was investigated using Density Functional... 
METHANE MONOOXYGENASE | MU-OXO DIMER | DIOXYGEN | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | INTERMEDIATE-Q | PHOTOSYSTEM-II | ION | NONHEME DIIRON ENZYMES | CHEMISTRY, MULTIDISCIPLINARY | POISSON-BOLTZMANN EQUATION
Journal Article
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, 11/2012, Volume 86, Issue 5, p. 056303
Journal Article
Journal of Chemical & Engineering Data, ISSN 0021-9568, 07/2018, Volume 63, Issue 7, pp. 2557 - 2566
The electrical double layer (EDL) profiles of electrical potential within charged slit-type pores is calculated in this work via a combination of grand... 
PORE-SIZE | MODEL | CHEMISTRY, MULTIDISCIPLINARY | CAPACITANCE | MIXTURES | ENGINEERING, CHEMICAL | CARBON ELECTRODES | THERMODYNAMICS | POISSON-BOLTZMANN | SURFACE | DENSITY-FUNCTIONAL THEORY | ION SIZE | MICROPORES
Journal Article