Publications by authors named "Michele Pavanello"

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Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds.
Bhaskar Rana, Nicolas Viot, Jessica A Martinez B, Xuecheng Shao, Pablo Ramos, Michele Pavanello

J Chem Theory Comput· December 2025

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Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems.
Xin Chen, Jessica A Martinez B, Xuecheng Shao, Marc Riera Riambau, Oliviero Andreussi, Michele Pavanello

J Chem Theory Comput· October 2025

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The Analysis of Electron Densities: From Basics to Emergent Applications.
Daniel Koch, Michele Pavanello, Xuecheng Shao, Manabu Ihara, Paul W Ayers

Chem Rev· November 2024

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"Atomic Topping" of MnO on AlO to Create Electron-Rich, Aperiodic, Lattice Oxygens that Resemble Noble Metals for Catalytic Oxidation.
Tao Gan, Xin Chen, Xuefeng Chu, Pei Jing, Shaozhen Shi, Michele Pavanello

J Am Chem Soc· June 2024

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Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene.
Qingxin Zhang, Xuecheng Shao, Wei Li, Wenhui Mi, Michele Pavanello

J Phys Condens Matter· June 2024

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Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions.
Xin Chen, Andres Cifuentes-Lopez, Xuecheng Shao, Lirong Lin, Demyan Prokopchuk, Michele Pavanello

J Phys Chem Lett· May 2024

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Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen.
Zhandos Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello

J Chem Theory Comput· January 2024

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Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations.
Wenhui Mi, Kai Luo, S B Trickey, Michele Pavanello

Chem Rev· November 2023

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Entropy is a good approximation to the electronic (static) correlation energy.
Jessica A Martinez B, Xuecheng Shao, Kaili Jiang, Michele Pavanello

J Chem Phys· November 2023

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Machine learning electronic structure methods based on the one-electron reduced density matrix.
Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, Michele Pavanello

Nat Commun· October 2023

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Which Physical Phenomena Determine the Ionization Potential of Liquid Water?
Jessica A Martinez B, Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Michele Pavanello

J Phys Chem B· June 2023

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Adaptive Subsystem Density Functional Theory.
Xuecheng Shao, Andres Cifuentes Lopez, Md Rajib Khan Musa, Mohammad Reza Nouri, Michele Pavanello

J Chem Theory Comput· November 2022

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Density Embedding Method for Nanoscale Molecule-Metal Interfaces.
Xuecheng Shao, Wenhui Mi, Michele Pavanello

J Phys Chem Lett· August 2022

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Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent.
Chandrima Chakravarty, Huseyin Aksu, Jessica A Martinez B, Pablo Ramos, Michele Pavanello

J Phys Chem Lett· June 2022

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GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals.
Xuecheng Shao, Wenhui Mi, Michele Pavanello

J Chem Theory Comput· June 2021

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Efficient DFT Solver for Nanoscale Simulations and Beyond.
Xuecheng Shao, Wenhui Mi, Michele Pavanello

J Phys Chem Lett· May 2021

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Nonadiabatic couplings from a variational excited state method based on constrained DFT.
Pablo Ramos, Michele Pavanello

J Chem Phys· January 2021

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Erratum: "Low-lying excited states by constrained DFT" [J. Chem. Phys. 148, 144103 (2018)].
Pablo Ramos, Michele Pavanello

J Chem Phys· March 2020

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Nonlocal Subsystem Density Functional Theory.
Wenhui Mi, Michele Pavanello

J Phys Chem Lett· January 2020

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Ab Initio Structure and Dynamics of CO at Supercritical Conditions.
Wenhui Mi, Pablo Ramos, Jack Maranhao, Michele Pavanello

J Phys Chem Lett· December 2019

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Tuning the electronic properties of the γ-AlO surface by phosphorus doping.
Muhammed Acikgoz, M Reza Khoshi, Jaren Harrell, Alessandro Genova, Rupali Chawla, Michele Pavanello

Phys Chem Chem Phys· July 2019

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Probing charge transfer dynamics in a single iron tetraphenylporphyrin dyad adsorbed on an insulating surface.
Pablo Ramos, Marc Mankarious, Michele Pavanello, Damien Riedel

Nanoscale· September 2018

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Nonlocal kinetic energy functionals by functional integration.
Wenhui Mi, Alessandro Genova, Michele Pavanello

J Chem Phys· May 2018

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Low-lying excited states by constrained DFT.
Pablo Ramos, Michele Pavanello

J Chem Phys· April 2018

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Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water.
Sudheer Kumar P, Alessandro Genova, Michele Pavanello

J Phys Chem Lett· October 2017

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