Publications by authors named "Tim Gould"

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"Slim" Benchmark Sets for Faster Method Development.
Tim Gould, Stefan Vuckovic

J Chem Theory Comput· July 2025

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State-Specific Density Functionals for Excited States via a Density-Driven Correlation Model.
Tim Gould, Stephen G Dale, Leeor Kronik, Stefano Pittalis

Phys Rev Lett· June 2025

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Localized Oxidative Catalytic Reactions Triggered by Cavitation Bubbles Confinement on Copper Oxide Microstructured Particles.
Valarmathi Mahendran, Quang Thang Trinh, Xie Zhangyue, Umesh Jonnalagadda, Tim Gould

Angew Chem Int Ed Engl· February 2025

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Perturbative ensemble density functional theory applied to charge transfer excitations.
Gil S Amoyal, Leeor Kronik, Tim Gould

J Phys Condens Matter· December 2024

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Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains.
Guy Ohad, Michal Hartstein, Tim Gould, Jeffrey B Neaton, Leeor Kronik

J Chem Theory Comput· August 2024

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Identifying and embedding transferability in data-driven representations of chemical space.
Tim Gould, Bun Chan, Stephen G Dale, Stefan Vuckovic

Chem Sci· July 2024

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Deep Mind 21 functional does not extrapolate to transition metal chemistry.
Heng Zhao, Tim Gould, Stefan Vuckovic

Phys Chem Chem Phys· April 2024

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Size Isn't Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots.
James M Scott, Stephen G Dale, James McBroom, Tim Gould, Qin Li

J Phys Chem A· March 2024

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Permeability of Dermatological Solutes through the Short Periodicity Phase of Human Stratum Corneum Lipid Bilayers.
Afshin Zamani Zakaria, Alpeshkumar K Malde, Tim Gould

J Chem Inf Model· January 2024

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A step toward density benchmarking-The energy-relevant "mean field error".
Tim Gould

J Chem Phys· November 2023

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Permeable Cornified Envelope Layer Regulates the Solute Transport in Human Stratum Corneum.
Afshin Zamani Zakaria, Owen G Jepps, Tim Gould, Yuri G Anissimov

J Pharm Sci· July 2023

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Electronic Excited States in Extreme Limits via Ensemble Density Functionals.
Tim Gould, Derk P Kooi, Paola Gori-Giorgi, Stefano Pittalis

Phys Rev Lett· March 2023

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Toward routine Kohn-Sham inversion using the "Lieb-response" approach.
Tim Gould

J Chem Phys· February 2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Tim Gould

Phys Chem Chem Phys· December 2022

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Poisoning density functional theory with benchmark sets of difficult systems.
Tim Gould, Stephen G Dale

Phys Chem Chem Phys· March 2022

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Single Excitation Energies Obtained from the Ensemble "HOMO-LUMO Gap": Exact Results and Approximations.
Tim Gould, Zahed Hashimi, Leeor Kronik, Stephen G Dale

J Phys Chem Lett· March 2022

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Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids.
Minho Kim, Tim Gould, Ekaterina I Izgorodina, Dario Rocca, Sébastien Lebègue

Phys Chem Chem Phys· November 2021

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Health Impact Assessment of the 2020 Washington State Wildfire Smoke Episode: Excess Health Burden Attributable to Increased PM Exposures and Potential Exposure Reductions.
Yisi Liu, Elena Austin, Jianbang Xiang, Tim Gould, Tim Larson

Geohealth· May 2021

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Self-Interaction-Corrected Random Phase Approximation.
Shiqi Ruan, Xinguo Ren, Tim Gould, Adrienn Ruzsinszky

J Chem Theory Comput· April 2021

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Ensemble generalized Kohn-Sham theory: The good, the bad, and the ugly.
Tim Gould, Leeor Kronik

J Chem Phys· March 2021

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Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation Theorem.
Tim Gould, Gianluca Stefanucci, Stefano Pittalis

Phys Rev Lett· December 2020

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Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations.
Tim Gould

J Phys Chem Lett· November 2020

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Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules.
Minho Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Phys Chem Chem Phys· October 2020

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Health Impact Assessment of PM attributable mortality from the September 2020 Washington State Wildfire Smoke Episode.
Yisi Liu, Elena Austin, Jianbang Xiang, Tim Gould, Tim Larson

medRxiv· October 2020

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Thermodynamics from first principles: Correlations and nonextensivity.
S N Saadatmand, Tim Gould, E G Cavalcanti, J A Vaccaro

Phys Rev E· June 2020

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