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Materials Science

Working Paper

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Musen Li, Jeffrey R. Reimers, John F. Dobson, Tim Gould

983

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Theoretical and Computational Chemistry

Working Paper

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Tim Gould, Stefano Pittalis

377

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Theoretical and Computational Chemistry

Working Paper

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

Kiel Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould

541

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

Rachel Garrick, Amir Natan, Tim Gould, Leeor Kronik

1,561

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1

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Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

1,104

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Materials Science

Working Paper

Polymorphism of Bulk Boron Nitride

Claudio Cazorla, Tim Gould

878

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Theoretical and Computational Chemistry

Working Paper

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations: The Role of the Potential

Maria Hellgren, Tim Gould

1,017

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

969

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Theoretical and Computational Chemistry

Working Paper

Poisoning density functional theory with benchmark sets of difficult systems

Tim Gould, Stephen Dale

435

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Theoretical and Computational Chemistry

Working Paper

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

Tim Gould, Erin R. Johnson, Sherif Abdulkader Tawfik

917

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26 results in TIm Gould in Authors: TIm Gould

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

Exact Generalized Kohn-Sham Theory for Hybrid Functionals

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Polymorphism of Bulk Boron Nitride

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations: The Role of the Potential

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Poisoning density functional theory with benchmark sets of difficult systems

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

26 results in Authors: TIm Gould