Publications related to The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

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The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Cambridge2024

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In this manuscript we describe the realization of a minimal hybrid microswimmer, composed of a ferromagnetic nanorod and a paramagnetic microsphere. The unbounded pair is propelled in water upon application of a swinging magnetic field that induces a perio ...

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The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Propulsion and energetics of a minimal magnetic microswimmer

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Ubiquitous aluminium contamination in water and amyloid hybrid membranes as a sustainable possible solution

Supercritical water anomalies in the vicinity of the Widom line

Exploring Energy Transfer in a Metal/Perovskite Nanocrystal Antenna to Drive Photocatalysis

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Chat with Graph Search

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Propulsion and energetics of a minimal magnetic microswimmer

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Ubiquitous aluminium contamination in water and amyloid hybrid membranes as a sustainable possible solution

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Exploring Energy Transfer in a Metal/Perovskite Nanocrystal Antenna to Drive Photocatalysis

Supercritical water anomalies in the vicinity of the Widom line