Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …
anomalous diffusion mechanisms of topological charge defects created by the addition or …
Intermediate temperature proton conductors for PEM fuel cells based on phosphonic acid as protogenic group: A progress report
H Steininger, M Schuster, KD Kreuer… - Physical Chemistry …, 2007 - pubs.rsc.org
The melting behaviour and transport properties of straight chain alkanes mono-and
difunctionalized with phosphonic acid groups have been investigated as a function of their …
difunctionalized with phosphonic acid groups have been investigated as a function of their …
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
A Laio, FL Gervasio - Reports on Progress in Physics, 2008 - iopscience.iop.org
Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics
Recently, we have introduced a new method, metadynamics, which is able to sample rarely
occurring transitions and to reconstruct the free energy as a function of several variables …
occurring transitions and to reconstruct the free energy as a function of several variables …
Assessing the accuracy of metadynamics
Metadynamics is a powerful technique that has been successfully exploited to explore the
multidimensional free energy surface of complex polyatomic systems and predict transition …
multidimensional free energy surface of complex polyatomic systems and predict transition …
Mixed Grotthuss and vehicle transport mechanism in proton conducting polymers from ab initio molecular dynamics simulations
GA Luduena, TD Kühne, D Sebastiani - Chemistry of Materials, 2011 - ACS Publications
We elucidate the microscopic mechanism of long-range proton conduction in poly [vinyl
phosphonic acid](PVPA), a highly promising proton conducting polymer. Using a steered ab …
phosphonic acid](PVPA), a highly promising proton conducting polymer. Using a steered ab …
About the choice of the protogenic group in polymer electrolyte membranes: Ab initio modelling of sulfonic acid, phosphonic acid, and imidazole functionalized …
The possible use of sulfonic acid, phosphonic acid, or imidazole as the protogenic group in
polymer electrolyte membranes for fuel cells operating at intermediate temperature (T> 100° …
polymer electrolyte membranes for fuel cells operating at intermediate temperature (T> 100° …
Alternatives toward proton conductive anhydrous membranes for fuel cells: Heterocyclic protogenic solvents comprising polymer electrolytes
Fuel cells are gaining increasing attention as a clean and promising technology for energy
conversion. One of the key benefits of fuel cells compared to other methods is the direct …
conversion. One of the key benefits of fuel cells compared to other methods is the direct …
Adaptively biased molecular dynamics for free energy calculations
We present an adaptively biased molecular dynamics (ABMD) method for the computation of
the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD …
the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD …
Graph-|Q⟩⟨C|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum …
JH Zhang, SS Iyengar - Journal of Chemical Theory and …, 2022 - ACS Publications
We present a procedure to reduce the depth of quantum circuits and improve the accuracy of
results in computing post-Hartree–Fock electronic structure energies in large molecular …
results in computing post-Hartree–Fock electronic structure energies in large molecular …