4.5k citations · 5k across the 9 of their papers we have counts for
9 papers
The First Direct Detection of Kirkwood Transitions in Concentrated Aqueous Electrolytes using Small Angle X-ray Scattering
Mohammadhasan Dinpajooh, Elisa Biasin, Christopher J. Mundy +6
Ion-ion correlations, screening, and equilibrium bulk structure in various concentrated electrolytes are investigated using synchrotron small angle X-ray scattering (SAXS), theory,…
Solvent reaction coordinate for an S2 reaction
Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2
We study the prototypical SN2 reaction Cl + CHCl CHCl + Cl in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…
Quantifying the dynamics of protein self-organization using deep learning analysis of atomic force microscopy data
Maxim Ziatdinov, Shuai Zhang, Orion Dollar +7
Dynamics of protein self-assembly on the inorganic surface and the resultant geometric patterns are visualized using high-speed atomic force microscopy. The time dynamics of the cl…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water
Mirza Galib, Timothy T. Duignan, Yannick Misteli +4
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of…
Real single ion solvation free energies with quantum mechanical simulation
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values fo…
Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations
Huan Lei, Nathan A. Baker, Lei Wu +3
Thermal fluctuations cause perturbations of fluid-fluid interfaces and highly nonlinear hydrodynamics in multiphase flows. In this work, we develop a novel multiphase smoothed diss…
The Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface
Marcel D. Baer, Abraham C. Stern, Yan Levin +2
We demonstrate that the driving forces for ion adsorption to the air-water interface for point charge models results from both cavitation and a term that is of the form of a negati…
Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces
Douglas J. Tobias, Abraham C. Stern, Marcel D. Baer +2
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming inc…