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DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

ali abbaspour tamijani, Joseph W. Bennett, Diamond T. Jones, Natalia Cartagena-Gonzalez, Zachary R. Jones, Elizabeth D. Laudadio, Robert Hamers, Juan A. Santana, Sara E. Mason

Version 1 posted 06 September 2019

1,042

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3

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Physical Chemistry

Working Paper

Favipiravir Tautomerism: A Short Theoretical Report

Liudmil Antonov

Version 1 posted 14 April 2020

729

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2

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Analytical Chemistry

Working Paper

Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid

Niamh Creedon, Pierre Lovera, Jose Julio Gutierrez Moreno, Michael Nolan, Alan O'Riordan

Version 2 posted 27 March 2020

1,140

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1

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,445

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Theoretical and Computational Chemistry

Working Paper

Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study

Avni Berisha

Version 1 posted 07 February 2019

620

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Catalysis

Working Paper

One-Dimensional TiO2@GaON Core-Shell Nanowires with Controlled Shell Thickness from Atomic Layer Deposition for Stable and Efficient Photoelectrochemical Water Splitting

Jiajia Tao, Hong-Ping Ma, Kaiping Yuan, Yang Gu, Jianwei Lian, Xiao-Xi Li, Wei Huang, Michael Nolan, hongliang lu, david wei zhang

Version 1 posted 02 August 2019

572

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Theoretical and Computational Chemistry

Working Paper

DFT Performance in the IQA Energy Partition of Small Water Clusters

Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Tomás Rocha-Rinza, Angel Martín Pendás, Jose Manuel Guevara-Vela

Version 1 posted 12 August 2019

594

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Materials Science

Working Paper

Metal-Free Perovskites for Non-Linear Optical Materials

Thomas W. Kasel, Zeyu Deng, Austin Mroz, Christopher H. Hendon, Keith Butler, Pieremanuele Canepa

Version 1 posted 03 July 2019

927

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Physical Chemistry

Working Paper

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

Tianyu Zhu, Troy Van Voorhis

Version 2 posted 03 December 2020

735

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Catalysis

Working Paper

Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

Michael Nolan, Stephen Rhatigan

Version 1 posted 23 October 2018

576

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Refine Search

588 results in DFT, Density Functional Theory in Keywords: DFT, Density Functional Theory

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

Favipiravir Tautomerism: A Short Theoretical Report

Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study

One-Dimensional TiO2@GaON Core-Shell Nanowires with Controlled Shell Thickness from Atomic Layer Deposition for Stable and Efficient Photoelectrochemical Water Splitting

DFT Performance in the IQA Energy Partition of Small Water Clusters

Metal-Free Perovskites for Non-Linear Optical Materials

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

588 results in Keywords: DFT, Density Functional Theory