TRANSITION PATH SAMPLING: Throwing Ropes Over Rough Mountain Passes, in the Dark
▪ Abstract This article reviews the concepts and methods of transition path sampling. These
methods allow computational studies of rare events without requiring prior knowledge of …
methods allow computational studies of rare events without requiring prior knowledge of …
[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Direct correlation between void formation and lithium dendrite growth in solid-state electrolytes with interlayers
Solid-state Li-ion batteries with lithium anodes offer higher energy densities and are safer
than conventional liquid electrolyte-based Li-ion batteries. However, the growth of lithium …
than conventional liquid electrolyte-based Li-ion batteries. However, the growth of lithium …
Computation of molecular spectra on a quantum processor with an error-resilient algorithm
Harnessing the full power of nascent quantum processors requires the efficient management
of a limited number of quantum bits with finite coherent lifetimes. Hybrid algorithms, such as …
of a limited number of quantum bits with finite coherent lifetimes. Hybrid algorithms, such as …
Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …
Extending the time scale in atomistic simulation of materials
▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …
Magnetic properties and diffusion of adatoms on a graphene sheet
We use ab initio methods to calculate the properties of adatom defects on a graphite surface.
By applying a full spin-polarized description to the system we demonstrate that these defects …
By applying a full spin-polarized description to the system we demonstrate that these defects …
In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical …
Effective methane utilization for either clean power generation or value-added chemical
production has been a subject of growing attention worldwide for decades, yet challenges …
production has been a subject of growing attention worldwide for decades, yet challenges …
Universal chemomechanical design rules for solid-ion conductors to prevent dendrite formation in lithium metal batteries
Dendrite formation during electrodeposition while charging lithium metal batteries
compromises their safety. Although high-shear-modulus (G s) solid-ion conductors (SICs) …
compromises their safety. Although high-shear-modulus (G s) solid-ion conductors (SICs) …
Diffusion mechanism and electrochemical investigation of 1T phase Al–MoS2@ rGO nano-composite as a high-performance anode for sodium-ion batteries
We report the electrochemical investigation of 5% Al doped MoS 2@ rGO composite as a
high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman …
high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman …