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5 results in Keywords: Density functional theory (DFT)

Theoretical and Computational Chemistry

Impact of solvation on the GW quasiparticle spectra of molecules

Jacob Clary, Mauro Del Ben, Ravishankar Sundararaman, Derek Vigil-Fowler

Version 1 posted 31 May 2023

172

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Materials Chemistry

Tunable magnetic order in Fe-Mg co-doped montmoril- lonite nano-clay interfaced with amino acids.

Dinesh Thapa, Steven Westra, Dmitri Kilin, Svetlana Kilina

Version 1 posted 22 September 2023

170

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Materials Chemistry

Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2

Hori Pada Sarker, Frank Abild-Pedersen, Michal Bajdich

Version 1 posted 29 September 2023

249

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Towards Quaternary Alloy Au-Pd Catalysts For Direct Synthesis of Hydrogen Peroxide

Conor T. Waldt, Sahithi Ananthaneni, Rees Rankin

Version 1 posted 15 November 2019

537

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Materials Chemistry

Predicting mechanochemical reactivity with the method of Constrained Geometries Simulate External Force

Christian R. Wick, Ece Topraksal, David M. Smith, Ana-Sunčana Smith

Version 1 posted 14 September 2022

502

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