Results 241 to 250 of about 93,451 (264)

H₂S Sensing with SnO₂-Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations. [PDF]

Angew Chem Int Ed Engl
Yang T, Boepple M, Hémeryck A, Jay A, Karwounopoulos S, Weimar U, Barsan N.   +6 more
europepmc   +1 more source

Ligand-InducedHigh-Deficient 2D {Zn₂}‑OrganicMaterial: High Catalytic Activity on CO₂‑EpoxideCycloaddition and DFT Calculation

Yang Fei (504329), Liming Fan (693731), Tuoping Hu (2280262), Xiutang Zhang (1952107)   +3 more
openalex   +1 more source

Activation Mechanism of Fe²⁺ in Pyrrhotite Flotation: Microflotation and DFT Calculations. [PDF]

Molecules
Song Q, Tong X, Dai P, Xie X, Xie R, Fan P, Ma Y, Chen H.   +7 more
europepmc   +1 more source

Design, spectroscopic analysis, DFT calculations, adsorption evaluation, molecular docking, comprehensive in silico and in vitro bioactivity studies of thiocarbohydrazide grafted dialdehyde cellulose nanobiosorbent. [PDF]

Sci Rep
Akl MA, Mostafa AG, El-Zeny AS, El-Gharkawy ERH.   +3 more
europepmc   +1 more source

New Insights on the Water-Oxygen Corrosion Behavior and Mechanism of ZrB2: DFT/AIMD Calculations and Experimental Analysis

Qi Chen, Long Wang, Jingli Shi, Haihong Yin, Yan Yao, Jinxin Li, Yue Wang, Yonghao Gao, Hailiang Wang, Mingliang Li, Bo Song, Yongqiang Chen, Tao Gao, Hailong Wang   +13 more
openalex   +1 more source

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Quantum Chemistry Calculations for Metabolomics

Chemical Reviews, 2021
Ricardo M Borges, Sean M Colby
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First-principles calculations for point defects in solids

Reviews of Modern Physics, 2014
Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel   +2 more
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Electronic Structure of Corrole Derivatives: Insights from Molecular Structures, Spectroscopy, Electrochemistry, and Quantum Chemical Calculations

Chemical Reviews, 2017

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The calculations of excited-state properties with Time-Dependent Density Functional Theory

Chemical Society Reviews, 2013
Carlo Adamo, Denis Jacquemin
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