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Materials Science

Working Paper

Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

Michelle Ernst, Ganna Gryn'ova

Version 1 posted 05 April 2021

322

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Catalysis

Working Paper

Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction

Raul Flores, Christopher Paolucci, Kirsten Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens Kehlet Nørskov, Michal Bajdich, Thomas Bligaard

Version 1 posted 06 May 2020

1,167

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Physical Chemistry

Working Paper

Quantum Control for Trapped Particles at Matter Surface

Quan-Fang Wang

Version 1 posted 27 April 2021

209

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Inorganic Chemistry

Working Paper

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J. Guerrero Sánchez

Version 3 posted 10 July 2020

653

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Nanoscience

Working Paper

The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes

Katrine Louise Svane, Sebastian Zimmer Lefmann, Mads Schousboe Vilmann, Jan Rossmeisl, Ivano E. Castelli

Version 1 posted 07 December 2020

322

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Physical Chemistry

Working Paper

Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

Yavuz S. Ceylan, Rebecca Gieseking

Version 1 posted 27 January 2021

298

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Materials Science

Working Paper

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructures Plasmonic Properties

Matej Bubaš, J. Sancho Parramon

Version 1 posted 03 May 2021

275

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Organic Chemistry

Working Paper

Divalent benzimidazolium-based axles for self-reporting pseudorotaxanes

S. Maryamdokht Taimoory, Xiao Yu, N. Kodiah Beyeh, John F. Trant

Version 3 posted 27 June 2022

633

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Energy

Working Paper

A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries

Baltej Singh Gill, Ziliang Wang, Sunkyu Park, Gopalakrishnan Sai Gautam, Jean-Nöel Chotard, Laurence Croguennec, Dany Carlier, Anthony K. Cheetham, Christian Masquelier, Pieremanuele Canepa

Version 1 posted 27 October 2020

711

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Theoretical and Computational Chemistry

Working Paper

Deriving the Vibronic Coupling Constants of the Cyclopentadienyl Radical with Density Functional Theory and G0W0

Zi Cheng Wong, Liviu Ungur

Version 1 posted 24 July 2020

403

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Refine Search

11 results in Density function theory in Keywords: Density function theory

Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction

Quantum Control for Trapped Particles at Matter Surface

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes

Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructures Plasmonic Properties

Divalent benzimidazolium-based axles for self-reporting pseudorotaxanes

A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries

Deriving the Vibronic Coupling Constants of the Cyclopentadienyl Radical with Density Functional Theory and G0W0

11 results in Keywords: Density function theory