Search Results - "Dinpajooh, Mohammadhasan"

On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential by Dinpajooh, Mohammadhasan, Guenza, Marina G

“…Coarse-graining (CG) procedures provide computationally efficient methods for investigating the corresponding long time- and length-scale processes. In the…”
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Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer by Dinpajooh, Mohammadhasan, Martin, Daniel R., Matyushov, Dmitry V.

“…Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general…”
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Non-Gaussian Lineshapes and Dynamics of Time-Resolved Linear and Nonlinear (Correlation) Spectra by Dinpajooh, Mohammadhasan, Matyushov, Dmitry V

“…Signatures of nonlinear and non-Gaussian dynamics in time-resolved linear and nonlinear (correlation) 2D spectra are analyzed in a model considering a linear…”
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Interface dielectric constant of water at the surface of a spherical solute by Dinpajooh, Mohammadhasan, Matyushov, Dmitry V.

“…•The dielectric constant of interfacial water is strongly reduced compared to the bulk.•Algorithms for calculating polar interfacial response can use either…”
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Mobility of nanometer-size solutes in water driven by electric field by Dinpajooh, Mohammadhasan, Matyushov, Dmitry V.

“…We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed…”
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Polarizability of the Active Site in Enzymatic Catalysis: Cytochrome c by Martin, Daniel R, Dinpajooh, Mohammadhasan, Matyushov, Dmitry V

“…Anisotropic polarizability of the heme in cytochrome c is found to be a major factor in suppressing the activation barrier of protein electron transfer…”
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Correction to “On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential” by Dinpajooh, Mohammadhasan, Guenza, Marina G

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Interfacial Structural Transition in Hydration Shells of a Polarizable Solute by Dinpajooh, Mohammadhasan, Matyushov, Dmitry V

“…Electrostatics of polar solvation is typically described by harmonic free energy functionals. Polarizability contributes a negative polarization term that can…”
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Dinucleotides as simple models of the base stacking-unstacking component of DNA ‘breathing’ mechanisms by Beyerle, Eric R, Dinpajooh, Mohammadhasan, Ji, Huiying, von Hippel, Peter H, Marcus, Andrew H, Guenza, Marina G

“…Abstract Regulatory protein access to the DNA duplex ‘interior’ depends on local DNA ‘breathing’ fluctuations, and the most fundamental of these are…”
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Solvent Electrostatic Response: From Simple Solutes to Proteins by Dinpajooh, Mohammadhasan

“…How water behaves at interfaces is relevant to many scientific and technological applications; however, many subtle phenomena are unknown in aqueous solutions…”
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Heat Conduction in Polymer Chains: Effect of Substrate on the Thermal Conductance by Dinpajooh, Mohammadhasan, Nitzan, Abraham

“…In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular…”
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Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules by Dinpajooh, Mohammadhasan, Keasler, Samuel J., Truhlar, Donald G., Siepmann, J. Ilja

“…Monte Carlo simulations in the canonical, isobaric-isothermal, grand canonical, and Gibbs ensembles were used to assess whether the computationally expensive…”
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Deriving linear isotherms for solids by Shokouhi, Mohammad, Parsafar, Gholam Abbas, Dinpajooh, Mohammadhasan

“…In this paper, we have derived two equations of state, one for the metallic and ionic solids and the other for the remaining solids on the basis of the concept…”
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Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction by Chen, Renai, Dinpajooh, Mohammadhasan, Nitzan, Abraham

“…Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into…”
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Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation by Dinpajooh, Mohammadhasan, Millis, Jonathan, Donley, James, Guenza, Marina G

“…While the excess chemical potential is the key quantity in determining phase diagrams, its direct computation for high-density liquids of long polymer chains…”
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Heat Transport with a Twist by Abraham, Ethan, Dinpajooh, Mohammadhasan, Climent, Clàudia, Nitzan, Abraham

“…Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has…”
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Composition and Resolution Dependence of Effective Coarse-Graining Potentials in Multi-Resolution Simulations by Dinpajooh, Mohammadhasan, Guenza, Marina G

“…Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by…”
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Coarse-Graining Simulation Approaches for Polymer Melts: Range of Potential and Computational Efficiency by Dinpajooh, Mohammadhasan, Guenza, Marina G

“…The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from…”
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The First Direct Detection of Kirkwood Transitions in Concentrated Aqueous Electrolytes using Small Angle X-ray Scattering by Dinpajooh, Mohammadhasan, Biasin, Elisa, Mundy, Christopher J, Schenter, Gregory K, Nienhuis, Emily T, Mergelsberg, Sebastian T, Benmore, Chris J, Fulton, John L, Kathmann, Shawn M

“…Ion-ion correlations, screening, and equilibrium bulk structure in various concentrated electrolytes are investigated using synchrotron small angle X-ray…”
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Dielectric constant of water in the interface by Dinpajooh, Mohammadhasan, Matyushov, Dmitry V

“…We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces. The…”
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