Michele Pavanello

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 24

Top Topics

Density Functional Theory

Machine Learning

Crystal Structure

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

Journal of physics. Condensed matter : an Institute of Physics journal

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Qingxin Zhang, Xuecheng Shao, Wei Li, Wenhui Mi, Michele Pavanello, Alexey V Akimov
Nonadiabatic Molecular Dynamics with Subsystem Density Functional Theory: Application to Crystalline Pentacene. Journal of physics. Condensed matter : an Institute of Physics journal (2024)
Qingxin Zhang, Xuecheng Shao, Wei Li, Wenhui Mi, Michele Pavanello, Alexey V Akimov
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene. Journal of physics. Condensed matter : an Institute of Physics journal 36 (38) (2024)
Qingxin Zhang, Xuecheng Shao, Wei Li, Wenhui Mi, Michele Pavanello, Alexey V Akimov
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene. Journal of physics. Condensed matter : an Institute of Physics journal 36 (38) (2024)
Xin Chen, Andres Cifuentes Lopez, Xuecheng Shao, Lirong Lin, Demyan E Prokopchuk, Michele Pavanello
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions. The journal of physical chemistry letters 15 (20) (2024)
Xin Chen, Andres Cifuentes Lopez, Xuecheng Shao, Lirong Lin, Demyan E Prokopchuk, Michele Pavanello
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions. The journal of physical chemistry letters (2024)
Tao Gan, Xin Chen, Xuefeng Chu, Pei Jing, Shaozhen Shi, Zedong Zhang, Wenxiang Zhang, Jiong Li, Shuo Zhang, Michele Pavanello, Dayang Wang, Gang Liu
"Atomic Topping" of MnO x on Al 2 O 3 to Create Electron-Rich, Aperiodic, Lattice Oxygens that Resemble Noble Metals for Catalytic Oxidation. Journal of the American Chemical Society (2024)
Wenhui Mi, Kai Luo, Samuel B Trickey, Michele Pavanello
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations. Chemical reviews (2023)
Zhandos A Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello, Frank R Graziani, Tobias Dornheim
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen. Journal of chemical theory and computation 20 (1) (2023)
Zhandos A Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello, Frank R Graziani, Tobias Dornheim
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen. Journal of chemical theory and computation (2023)
Zhandos A Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello, Frank R Graziani, Tobias Dornheim
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen. Journal of chemical theory and computation 20 (1) (2023)
Zhandos A Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello, Frank R Graziani, Tobias Dornheim
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen. Journal of chemical theory and computation 20 (1) (2023)
Jessica A Martinez B, Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, Michele Pavanello
Which Physical Phenomena Determines the Ionization Potential of Liquid Water? The journal of physical chemistry. B (2023)
Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, Michele Pavanello
Machine learning electronic structure methods based on the one-electron reduced density matrix. Nature communications 14 (1) (2023)
Xuecheng Shao, Andres Cifuentes Lopez, Md Rajib Khan Musa, Mohammad Reza Nouri, Michele Pavanello
Adaptive Subsystem Density Functional Theory. Journal of chemical theory and computation 18 (11) (2022)
Chandrima Chakravarty, Huseyin Aksu, Jessica A Martinez B, Pablo Ramos, Michele Pavanello, Barry D Dunietz
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. The journal of physical chemistry letters 13 (22) (2022)
Xuecheng Shao, Wenhui Mi, Michele Pavanello
Density Embedding Method for Nanoscale Molecule-Metal Interfaces. The journal of physical chemistry letters 13 (31) (2022)
Xuecheng Shao, Wenhui Mi, Michele Pavanello
Efficient DFT Solver for Nanoscale Simulations and Beyond. The journal of physical chemistry letters 12 (17) (2021)
Xuecheng Shao, Wenhui Mi, Michele Pavanello
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals. Journal of chemical theory and computation 17 (6) (2021)
Wenhui Mi, Michele Pavanello
Nonlocal Subsystem Density Functional Theory. The journal of physical chemistry letters 11 (1) (2019)
Wenhui Mi, Pablo Ramos, Jack Maranhao, Michele Pavanello
Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions. The journal of physical chemistry letters 10 (24) (2019)
Wenhui Mi, Alessandro Genova, Michele Pavanello
Nonlocal kinetic energy functionals by functional integration. The Journal of chemical physics 148 (18) (2018)
Pablo Ramos, Michele Pavanello
Low-lying excited states by constrained DFT. The Journal of chemical physics 148 (14) (2018)
Jianqing Zhao, Ruiming Huang, Pablo Ramos, Yiying Yue, Qinglin Wu, Michele Pavanello, Jieyu Zhou, Xiaoxiao Kuai, Lijun Gao, Huixin He, Ying Wang
Structural Transformation of Li-Excess Cathode Materials via Facile Preparation and Assembly of Sonication-Induced Colloidal Nanocrystals for Enhanced Lithium Storage Performance. ACS applied materials & interfaces 9 (36) (2017)
Sudheer Kumar P, Alessandro Genova, Michele Pavanello
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water. The journal of physical chemistry letters 8 (20) (2017)