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Electronic Excited States in Extreme Limits via Ensemble Density Functionals

Physical review letters, 2023-03, Vol.130 (10), p.106401-106401, Article 106401

2023

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A Variational Approach to London Dispersion Interactions without Density Distortion

The journal of physical chemistry letters, 2019-04, Vol.10 (7), p.1537-1541

2019

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Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic ConnectionHigher Accuracy at Lower Cost

The journal of physical chemistry letters, 2023-09, Vol.14 (38), p.8448-8459

2023

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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Theoretical chemistry accounts, 2018, Vol.137 (12), p.166-12, Article 166

2018

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Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2283-2293

2021

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Gradient Expansions for the Large-Coupling Strength Limit of the Møller–Plesset Adiabatic Connection

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1584-1594

2022

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eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Journal of cheminformatics, 2017-11, Vol.9 (1), p.58-13, Article 58

2017

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Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

The Journal of chemical physics, 2020-12, Vol.153 (21), p.214112-214112

2020

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Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6089-6100

2017

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Erratum: “Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms” [J. Chem. Phys., 153, 214112 (2020)]

The Journal of chemical physics, 2021-05, Vol.154 (18), p.189901-189901

2021

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Real-space Mott-Anderson electron localization with long-range interactions

Physical review research, 2022-12, Vol.4 (4), Article 043192

2022

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Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Journal of molecular modeling, 2016, Vol.22 (1), p.31, Article 31

2016

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Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

Molecular informatics, 2015-06, Vol.34 (6-7), p.477-484

2015

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Population Pharmacokinetics and Target Attainment of Allopurinol and Oxypurinol Before, During, and After Cardiac Surgery with Cardiopulmonary Bypass in Neonates with Critical Congenital Heart Disease

Clinical pharmacokinetics, 2024-08, Vol.63 (8), p.1205-1220

2024

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Electronic Excited States in Extreme Limits via Ensemble Density Functionals

A Variational Approach to London Dispersion Interactions without Density Distortion

Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic ConnectionHigher Accuracy at Lower Cost

Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound

Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules

Gradient Expansions for the Large-Coupling Strength Limit of the Møller–Plesset Adiabatic Connection

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Erratum: “Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms” [J. Chem. Phys., 153, 214112 (2020)]

Real-space Mott-Anderson electron localization with long-range interactions

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

Population Pharmacokinetics and Target Attainment of Allopurinol and Oxypurinol Before, During, and After Cardiac Surgery with Cardiopulmonary Bypass in Neonates with Critical Congenital Heart Disease

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