Coupled cluster molecular dynamics of condensed phase systems enabled by machine learning potentials: Liquid water benchmark
Coupled cluster theory is a general and systematic electronic structure method, but in
particular the highly accurate “gold standard” coupled cluster singles, doubles and …
particular the highly accurate “gold standard” coupled cluster singles, doubles and …
Confined Water for Catalysis: Thermodynamic Properties and Reaction Kinetics
Water is a salient component in catalytic systems and acts as a reactant, product and/or
spectator species in the reaction. Confined water in distinct local environments can display …
spectator species in the reaction. Confined water in distinct local environments can display …
Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects
The molecular structure of water is dynamic, with intermolecular hydrogen (H) bond
interactions being modified by both electronic charge transfer and nuclear quantum effects …
interactions being modified by both electronic charge transfer and nuclear quantum effects …
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
An accurate and efficient ab initio molecular dynamics (AIMD) simulation of liquid water was
made possible using the fragment-based approach (JF Liu, X. He and JZH Zhang, Phys …
made possible using the fragment-based approach (JF Liu, X. He and JZH Zhang, Phys …
The hydrogen-bonding dynamics of water to a nitrile-functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy
We report the hydrogen-bonding dynamics of water to a nitrile-functionalized and plasmonic
electrode surface as a function of applied voltage. The surface-enhanced two-dimensional …
electrode surface as a function of applied voltage. The surface-enhanced two-dimensional …
Toward the atomic scale simulation of intricate acidic aluminosilicate catalysts
C Chizallet - Acs Catalysis, 2020 - ACS Publications
Zeolites are nanoporous aluminosilicates with well-defined crystalline structures, considered
key assets in heterogeneous catalysis, with a broad range of industrial applications …
key assets in heterogeneous catalysis, with a broad range of industrial applications …
Water structure, dynamics, and sum-frequency generation spectra at electrified graphene interfaces
The properties of water at an electrified graphene electrode are studied via classical
molecular dynamics simulations with a constant potential approach. We show that the value …
molecular dynamics simulations with a constant potential approach. We show that the value …
Identical water dynamics in acrylamide hydrogels, polymers, and monomers in solution: ultrafast IR spectroscopy and molecular dynamics simulations
The dynamics and structure of water in polyacrylamide hydrogels (PAAm-HG),
polyacrylamide, and acrylamide solutions are investigated using ultrafast infrared …
polyacrylamide, and acrylamide solutions are investigated using ultrafast infrared …
The quantum nature of hydrogen
Hydrogen is the most abundant element. It is also the most quantum, in the sense that
quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For …
quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For …
Electric-field induced entropic effects in liquid water
Externally applied electric fields in liquid water can induce a plethora of effects with wide
implications in electrochemistry and hydrogenbased technologies. Although some effort has …
implications in electrochemistry and hydrogenbased technologies. Although some effort has …