Density functional theory for electrocatalysis
It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …
an electrochemical conversion process in the green and sustainable energy systems …
Geometry optimization
Geometry optimization is an important part of most quantum chemical calculations. This
article surveys methods for optimizing equilibrium geometries, locating transition structures …
article surveys methods for optimizing equilibrium geometries, locating transition structures …
Hydrogen spillover assisted by oxygenate molecules over nonreducible oxides
Spontaneous migration of atomic hydrogen species from metal particles to the surface of
their support, known as hydrogen spillover, has been claimed to play a major role in catalytic …
their support, known as hydrogen spillover, has been claimed to play a major role in catalytic …
TD-DFT assessment of functionals for optical 0–0 transitions in solvated dyes
Using TD-DFT, we performed simulations of the adiabatic energies of 40 fluorescent
molecules for which the experimental 0–0 energies in condensed phase are available. We …
molecules for which the experimental 0–0 energies in condensed phase are available. We …
Stereodivergent access to non-natural α-amino acids via enantio- and Z/E-selective catalysis
P Li, E Zheng, G Li, Y Luo, X Huo, S Ma, W Zhang - Science, 2024 - science.org
The precise control of Z and E configurations of the carbon-carbon double bond in alkene
synthesis has long been a fundamental challenge in synthetic chemistry, even more …
synthesis has long been a fundamental challenge in synthetic chemistry, even more …
Single‐ended transition state finding with the growing string method
Reaction path finding and transition state (TS) searching are important tasks in
computational chemistry. Methods that seek to optimize an evenly distributed set of …
computational chemistry. Methods that seek to optimize an evenly distributed set of …
Choosing a functional for computing absorption and fluorescence band shapes with TD-DFT
The band shapes corresponding to both the absorption and emission spectra of a set of 20
representative conjugated molecules, including recently synthesized structures, have been …
representative conjugated molecules, including recently synthesized structures, have been …
Reliable transition state searches integrated with the growing string method
The growing string method (GSM) is highly useful for locating reaction paths connecting two
molecular intermediates. GSM has often been used in a two-step procedure to locate exact …
molecular intermediates. GSM has often been used in a two-step procedure to locate exact …
Strain visualization for strained macrocycles
Strain has a unique and sometimes unpredictable impact on the properties and reactivity of
molecules. To thoroughly describe strain in molecules, a computational tool that relates …
molecules. To thoroughly describe strain in molecules, a computational tool that relates …
Stable anode/separator interface enabled by graft modification of polypropylene separator via electron beam irradiation technique toward high-performance sodium …
Y Zhao, J Zhan, X Liu, H Wang, Z Li, G Xu… - Journal of Colloid and …, 2024 - Elsevier
Sodium metal batteries (SMBs) are considered as strong alternatives to lithium-ion batteries
(LIBs), due to the inherent merits of sodium metal anodes (SMAs) including low redox …
(LIBs), due to the inherent merits of sodium metal anodes (SMAs) including low redox …