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The electrocatalytic properties of the (1 1 0) surface of Ru-doped TiO2, Ti-doped RuO2 and the industrially important Dimensionally Stable Anode (DSA) composition Ru0.3Ti0.7O2 have been examined using density functional theory.
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Given their efficacy in photosynthesis, a series of metalloporphyrins were examined using density functional theory (DFT) and time-dependent DFT.
The structural stability and hydrogen release properties of M-doped KMgH3 (M = Li, Na, Rb, or Cs) were examined using density functional theory (DFT) calculations.
Kinetics of phase separation was examined using density profiles calculated from the MesoDyn approach to examine miscibility/immiscibility aspects of the blends.
Adsorption of atomic oxygen at different coverages on the UN2(100) surface is examined using density functional theory (DFT) and the Hubbard correction DFT + U formalism to investigate the variation of monolayer (ML) effects on the surface properties, in particular the adhesion energy per O atom and the oxygen mean distance to the surface.
The structural and electronic properties of carboxylic acid-substituted 2,2′-bithiophenes have been examined using quantum mechanical methods based on density functional theory.
Here, the effects of constitutively active CD40 in DCs on atherosclerosis were examined using low-density lipoprotein-deficient (Ldlr−/−) bone marrow chimeras that express a transgene containing an engineered latent membrane protein 1 (LMP)/CD40 fusion protein conferring constitutive CD40 signaling under control of the DC-specific CD11c promoter (DC-LMP1/CD40).
Herein the mechanisms of hydride transfer and alkylation over phosphotungstic acid are examined using ab initio density functional theory methods.
The optical properties of the analogs (i.e. excitation energies, emission energies and oscillator strengths) are examined using time-dependent density functional theory (TDDFT) and their ability to mimic the effects of Chol and Erg on membranes is investigated with molecular dynamics (MD) simulations of each analog in a 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer.
Bacterial community composition was examined using a high-density microarray, the 16S rRNA PhyloChip, and the microbial assemblages of infants with either high or low LGG abundance were compared.
Excited triplet and singlet states are examined using the time-dependent density functional theory (TD-DFT).
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