Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
Quantum chemical studies of light harvesting
C Curutchet, B Mennucci - Chemical reviews, 2017 - ACS Publications
The design of optimal light-harvesting (supra) molecular systems and materials is one of the
most challenging frontiers of science. Theoretical methods and computational models play a …
most challenging frontiers of science. Theoretical methods and computational models play a …
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Organic photovoltaics (OPVs) promise cheap and flexible solar energy. Whereas light
generates free charges in silicon photovoltaics, excitons are normally formed in organic …
generates free charges in silicon photovoltaics, excitons are normally formed in organic …
Intrinsic efficiency limits in low-bandgap non-fullerene acceptor organic solar cells
In bulk heterojunction (BHJ) organic solar cells (OSCs) both the electron affinity (EA) and
ionization energy (IE) offsets at the donor–acceptor interface should equally control exciton …
ionization energy (IE) offsets at the donor–acceptor interface should equally control exciton …
Synergistic sorbent separation for one-step ethylene purification from a four-component mixture
Purification of ethylene (C2H4), the largest-volume product of the chemical industry,
currently involves energy-intensive processes such as chemisorption (CO2 removal) …
currently involves energy-intensive processes such as chemisorption (CO2 removal) …
Robust ultramicroporous metal–organic frameworks with benchmark affinity for acetylene
Highly selective separation and/or purification of acetylene from various gas mixtures is a
relevant and difficult challenge that currently requires costly and energy‐intensive …
relevant and difficult challenge that currently requires costly and energy‐intensive …
Benchmark C2H2/CO2 and CO2/C2H2 separation by two closely related hybrid ultramicroporous materials
The removal of CO 2 impurities from C 2 H 2-containing gas mixtures is an important step in
purifying C 2 H 2, a feedstock chemical used in the production of several commodity …
purifying C 2 H 2, a feedstock chemical used in the production of several commodity …
A stable metal–organic framework featuring a local buffer environment for carbon dioxide fixation
A majority of metal–organic frameworks (MOFs) fail to preserve their physical and chemical
properties after exposure to acidic, neutral, or alkaline aqueous solutions, therefore limiting …
properties after exposure to acidic, neutral, or alkaline aqueous solutions, therefore limiting …
Current status of the AMOEBA polarizable force field
Molecular force fields have been approaching a generational transition over the past several
years, moving away from well-established and well-tuned, but intrinsically limited, fixed point …
years, moving away from well-established and well-tuned, but intrinsically limited, fixed point …
A window to trap-free charge transport in organic semiconducting thin films
Organic semiconductors, which serve as the active component in devices, such as solar
cells, light-emitting diodes and field-effect transistors, often exhibit highly unipolar charge …
cells, light-emitting diodes and field-effect transistors, often exhibit highly unipolar charge …