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Integrated carbon capture and conversion: A review on C2+ product mechanisms and mechanism-guided strategies
The need to reduce atmospheric CO2 concentrations necessitates CO2 capture
technologies for conversion into stable products or long-term storage. A single pot solution …
technologies for conversion into stable products or long-term storage. A single pot solution …
Agglomeration drives the reversed fractionation of aqueous carbonate and bicarbonate at the air–water interface
In the course of our investigations of the adsorption of ions to the air–water interface, we
previously reported the surprising result that doubly charged carbonate anions exhibit a …
previously reported the surprising result that doubly charged carbonate anions exhibit a …
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low
computational cost that scales linearly with the number of simulated atoms, making it …
computational cost that scales linearly with the number of simulated atoms, making it …
Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
We present a new velocity-gauge real-time, time-dependent density functional tight-binding
(VG-rtTDDFTB) implementation in the open-source DFTB+ software package …
(VG-rtTDDFTB) implementation in the open-source DFTB+ software package …
Improving Molecular‐Dynamics Simulations for Solid–Liquid Interfaces with Machine‐Learning Interatomic Potentials
Emerging developments in artificial intelligence have opened infinite possibilities for
material simulation. Depending on the powerful fitting of machine learning algorithms to first …
material simulation. Depending on the powerful fitting of machine learning algorithms to first …
Adaptive finite differencing in high accuracy electronic structure calculations
A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy
operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals …
operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals …
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures
X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that
unveils subtle chemical environment differences via core–electron binding energy (CEBE) …
unveils subtle chemical environment differences via core–electron binding energy (CEBE) …
Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for
large-scale calculations, most of those nonlocal KEDFs designed for the extended systems …
large-scale calculations, most of those nonlocal KEDFs designed for the extended systems …
Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory
Orbital-free density functional theory (OF-DFT) holds great promise for large-scale
simulations since there is a linear scaling for the computational cost. However, OF-DFT …
simulations since there is a linear scaling for the computational cost. However, OF-DFT …
Accelerating ab initio real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method
In recent decades, the real-space finite-difference implementations of Kohn–Sham density
functional theory have exhibited substantial improvements in computational efficiency for …
functional theory have exhibited substantial improvements in computational efficiency for …