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Physical Chemistry

Working Paper

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Ravindra Shinde, Sharma Yamijala, Bryan Wong

Version 1 posted 15 October 2020

398

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Nanoscience

Working Paper

Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy

Ziyi Chen, Andrew Walsh, xiao wei, Manzhou Zhu, Peng Zhang

Version 1 posted 16 November 2020

363

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Materials Science

Working Paper

Taking Lanthanides out of Isolation: Tuning the Optical Properties of Metal-Organic Frameworks

Samantha L. Anderson, Davide Tiana, Christopher Ireland, Gloria Capano, Maria Fumanal, Andrzej Gładysiak, Stavroula Kampouri, Aiman Rahmanudin, Néstor Guijarro, Kevin Sivula, Kyriakos Stylianou, Berend Smit

Version 1 posted 04 February 2020

458

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Materials Chemistry

Working Paper

Tuning the electronic properties of Zr UiO-66 through defect-functionalised multivariate modulation.

Carmen Rosales-Martínez, Marcelo Assis, Celia Castillo-Blas, Isabel Abánades Lázaro

Version 1 posted 28 May 2024

85

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Materials Chemistry

Working Paper

Promoting photoswitching in mismatching mixed-linker multivariate Zr6 MOFs

Carmen Rosales-Martínez, Diego López-Alcalá, Marcelo Assis, Celia Castillo-Blas, José J. Baldoví, Isabel Abánades Lázaro

Version 2 posted 17 October 2024

269

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Physical Chemistry

Working Paper

Electronic response and charge inversion at polarized gold electrode

Linnéa Andersson, Michiel Sprik, Juerg Hutter, Chao Zhang

Version 1 posted 19 July 2024

277

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

259

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Inorganic Chemistry

Working Paper

Telltale Diamagnetism at 50 K of a Coordination Polymer System

Jun He, Xinhe Ye, Zhiqing Liu, Liangming Tang, Jieying Hu, Zhengtao XU

Version 2 posted 14 March 2022

230

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Organometallic Chemistry

Working Paper

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

Jörg Saßmannshausen

Version 1 posted 31 December 2018

462

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Theoretical and Computational Chemistry

Working Paper

Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules

Zikai Xie, Xenophon Evangelopoulos, Ömer Omar, Alessandro Troisi, Andrew I. Cooper, Linjiang Chen

Version 1 posted 23 August 2023

647

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Refine Search

10 results in Electronic properties in Keywords: Electronic properties

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy

Taking Lanthanides out of Isolation: Tuning the Optical Properties of Metal-Organic Frameworks

Tuning the electronic properties of Zr UiO-66 through defect-functionalised multivariate modulation.

Promoting photoswitching in mismatching mixed-linker multivariate Zr6 MOFs

Electronic response and charge inversion at polarized gold electrode

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Telltale Diamagnetism at 50 K of a Coordination Polymer System

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules

10 results in Keywords: Electronic properties