4.5k citations · 7.1k across the 13 of their papers we have counts for
14 papers
Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFS
Junhan Chen, Luke D. Gibson, Nadia N. Intan +6
Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-edg…
Energy-Conserving Contact Dynamics of Nonspherical Rigid-Body Particles
Haoyuan Shi, Christopher J. Mundy, Gregory K. Schenter +1
Understanding the contact dynamics of nonspherical particles beyond the microscale is crucial for accurately modeling colloidal and granular systems, where shape anisotropy dictate…
Optical assembly of nanostructures mediated by surface roughness
Robert G. Felsted, Jaehun Chun, Gregory K. Schenter +3
Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic u…
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,…
Potential quantum advantage for simulation of fluid dynamics
Xiangyu Li, Xiaolong Yin, Nathan Wiebe +4
Numerical simulation of turbulent fluid dynamics needs to either parameterize turbulence-which introduces large uncertainties-or explicitly resolve the smallest scales-which is pro…
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…
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…
NMR chemical shift of from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems
Ernesto Martinez-Baez, Rulin Feng, Carolyn I. Pearce +2
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte…
Global topology of contact force networks: new insight into shear thickening suspensions
Lance E. Edens, Sidhant Pednekar, Jeffrey F. Morris +3
Highly concentrated or 'dense" particle suspensions can undergo a sharp increase in viscosity, or shear thickening, under applies stress. Understanding the fundamental features lea…
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…
Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter +1
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particula…
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…
Reversible Work Transiton State Theory: Application to Dissociative Adsorption of Hydrogen
Gregory Mills, Hannes Jonsson
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking p…