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Theoretical and Computational Chemistry

Working Paper

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

Yasmine Benabed, Diana Dahliah, Mickaël Dollé, Geoffroy Hautier

Version 1 posted 10 December 2024

92

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Theoretical and Computational Chemistry

Review

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Nicholas Corrente, Alexander Neimark

Version 1 posted 24 December 2024

0

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Theoretical and Computational Chemistry

Working Paper

Predicting the electron density of charged systems using machine learning

Sherif Tawfik, Sunil Gupta, Svetha Venkatesh

Version 1 posted 24 December 2024

0

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Organic Chemistry

Working Paper

A Concise Synthesis of a Methyl Ester 2-Resorcinarene: A Chair-Conformation Macrocycle

Michael R. Reynolds, Fraser S. Pick, John Hayward, John F. Trant

Version 1 posted 22 March 2021

378

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Theoretical and Computational Chemistry

Working Paper

Multi-fidelity Sequential Learning for Accelerated Materials Discovery

Aini Palizhati, Muratahan Aykol, Santosh Suram, Jens Strabo Hummelshøj, Joseph H. Montoya

Version 1 posted 29 March 2021

592

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2

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Physical Chemistry

Working Paper

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

Lyudmyla Adamska, Sridhar Sadasivam, Jonathan J. Foley, Pierre Darancet, Sahar Sharifzadeh

Version 1 posted 27 September 2017

666

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Catalysis

Working Paper

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 18 June 2018

831

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,560

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Theoretical and Computational Chemistry

Working Paper

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

Alexander Tygesen, Jinhyun Chang, Tejs Vegge, Juan Maria García Lastra

Version 1 posted 20 November 2019

778

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Theoretical and Computational Chemistry

Working Paper

Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

Jason M. Yu, Filipp Furche

Version 1 posted 19 August 2019

409

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2

Citations

Refine Search

614 results in Density Functional Theory in Keywords: Density Functional Theory

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Predicting the electron density of charged systems using machine learning

A Concise Synthesis of a Methyl Ester 2-Resorcinarene: A Chair-Conformation Macrocycle

Multi-fidelity Sequential Learning for Accelerated Materials Discovery

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Development and Validation of the QUBE Protein Force Field

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

614 results in Keywords: Density Functional Theory