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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…
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…
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…