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Polymer Science

Working Paper

Polyelectrolyte brush bilayer at thermal equilibrium: A density functional theory approach

Mike Edwards

Version 2 posted 24 March 2025

38

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Physical Chemistry

Working Paper

Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries

Rajat Goel, Nir Goldman, Ambarish Kulkarni

Version 2 posted 17 February 2025

137

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Materials Chemistry

Review

Review on the DFT Computation of Bulk Heterojunction and Dye-sensitized Organic Solar Cells Properties

Nathalia Rosa, Itamar Borges Jr

Version 2 posted 20 January 2025

431

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Catalysis

Working Paper

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

563

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Materials Chemistry

Working Paper

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

314

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Materials Chemistry

Working Paper

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

631

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Theoretical and Computational Chemistry

Working Paper

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

189

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Catalysis

Working Paper

Electronic Structure and Adsorption Stability of Ferrocene on Au (111) and Ag (111) Surfaces

Shuhao Li, Chunqing Li, Feng Wang

Version 1 posted 20 December 2024

76

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Materials Chemistry

Working Paper

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

194

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Theoretical and Computational Chemistry

Working Paper

Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods, A Comparative Study of Hartree-Fock and Density Functional Theory Analysis

Kaniz Fatema

Version 1 posted 27 January 2025

44

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11 results in Density functional theory (DFT) in Keywords: Density functional theory (DFT)

Polyelectrolyte brush bilayer at thermal equilibrium: A density functional theory approach

Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries

Review on the DFT Computation of Bulk Heterojunction and Dye-sensitized Organic Solar Cells Properties

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

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

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

Impact of solvation on the GW quasiparticle spectra of molecules

Electronic Structure and Adsorption Stability of Ferrocene on Au (111) and Ag (111) Surfaces

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

Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods, A Comparative Study of Hartree-Fock and Density Functional Theory Analysis

11 results in Keywords: Density functional theory (DFT)