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Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
The sabatier principle in electrocatalysis: Basics, limitations, and extensions
The Sabatier principle, which states that the binding energy between the catalyst and the
reactant should be neither too strong nor too weak, has been widely used as the key …
reactant should be neither too strong nor too weak, has been widely used as the key …
Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports
Support-induced strain engineering is useful for modulating the properties of two-
dimensional materials. However, controlling strain of planar molecules is technically …
dimensional materials. However, controlling strain of planar molecules is technically …
Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites
Exploration of efficient water oxidation catalysts (WOCs) is the primary challenge in
conversion of renewable energy into fuels. Here we report a molecularly well-defined …
conversion of renewable energy into fuels. Here we report a molecularly well-defined …
Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance
The non-fullerene acceptors (NFAs) employed in state-of-art organic photovoltaics (OPVs)
often exhibit strong quadrupole moments which can strongly impact on material energetics …
often exhibit strong quadrupole moments which can strongly impact on material energetics …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene
Electrochemistry can provide an efficient and sustainable way to treat environmental waters
polluted by chlorinated organic compounds. However, the electrochemical valorization of 1 …
polluted by chlorinated organic compounds. However, the electrochemical valorization of 1 …
Urea synthesis via electrocatalytic oxidative coupling of CO with NH3 on Pt
Electrochemical conversion of CO to chemicals containing C–N bonds offers an appealing
route to store renewable electricity and mitigate CO2 emission, as CO2 can be efficiently …
route to store renewable electricity and mitigate CO2 emission, as CO2 can be efficiently …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Improvements to the APBS biomolecular solvation software suite
Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages that have …
the equations of continuum electrostatics for large biomolecular assemblages that have …