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M

Michele Pavanello

Rutgers University

31H指数
141论文数
2.7K被引数
收录论文 54
发表时间
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Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties增强时间依赖密度泛函理论计算动态响应性质效率
errnpj Computational Materials
IF11.9
err2026-04-25
err0
errOAAI
errZhandos A. Moldabekov; Sebastian Schwalbe; Uwe Hernandez Acosta; Thomas Gawne; Jan Vorberger; Michele Pavanello; Tobias Dornheim
err分享
err收藏
Machine Learning-Enhanced Orbital-Free Density Functional Theory机器学习增强的轨道自由密度泛函理论
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-26
err0
PREAI
errMin Chen; Michele Pavanello; Wenhui Mi; Manabu Ihara; Sergei Manzhos
err分享
err收藏
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds在SCF收敛阈值下学习单电子简化密度矩阵
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errRana, Bhaskar; Viot, Nicolas; Martinez, B. Jessica A.; Shao, Xuecheng; Ramos, Pablo; Pavanello, Michele
err分享
err收藏
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems密度泛函化QM/MM方法为溶剂化系统提供了化学精度
errJournal of Chemical Theory and Computation
IF5.5
err2025-10-15
err0
errOAAI
errXin Chen; Jessica A. Martinez B; Xuecheng Shao; Marc Riera Riambau; Oliviero Andreussi; Francesco Paesani; Michele Pavanello
err分享
err收藏
Effective Wang-Teter kernels for improved orbital-free density functional theory simulations
errPHYSICAL REVIEW B
IF3.7
err2024-08-12
err0
PREAI
errRios-Vargas, Valeria; Shao, Xuecheng; Trickey, S. B.; Pavanello, Michele
err分享
err收藏
Atomic Topping of MnO x on Al2O3 to Create Electron-Rich, Aperiodic, Lattice Oxygens that Resemble Noble Metals for Catalytic Oxidation
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-06-07
err3
PREAI
errGan, Tao; Chen, Xin; Chu, Xuefeng; Jing, Pei; Shi, Shaozhen; Zhang, Zedong; Zhang, Wenxiang; Li, Jiong; Zhang, Shuo; Pavanello, Michele; Wang, Dayang; Liu, Gang
err分享
err收藏
Imposing correct jellium response is key to predict the density response by orbital-free DFT
errPHYSICAL REVIEW B
IF3.7
err2023-12-22
err9
errOAAI
errMoldabekov, Zhandos A.; Shao, Xuecheng; Pavanello, Michele; Vorberger, Jan; Graziani, Frank; Dornheim, Tobias
err分享
err收藏
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-22
err11
errOAAI
errMoldabekov, Zhandos; Schwalbe, Sebastian; Boehme, Maximilian P.; Vorberger, Jan; Shao, Xuecheng; Pavanello, Michele; Graziani, Frank R.; Dornheim, Tobias
err分享
err收藏
Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al2O3 Surfaces
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-11-17
err0
PREAI
errAcikgoz, Muhammed; He, Huixin; Pavanello, Michele
err分享
err收藏
Entropy is a good approximation to the electronic (static) correlation energy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-15
err6
errOAAI
errMartinez, B. Jessica A.; Shao, Xuecheng; Jiang, Kaili; Pavanello, Michele
err分享
err收藏
Machine learning electronic structure methods based on the one-electron reduced density matrix
errNATURE COMMUNICATIONS
IF15.7
err2023-10-07
err15
errOAAI
errShao, Xuecheng; Paetow, Lukas; Tuckerman, Mark E.; Pavanello, Michele
err分享
err收藏
Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory
errPHYSICAL REVIEW RESEARCH
IF4.2
err2022-10-17
err16
errOAAI
errFiedler, Lenz; Moldabekov, Zhandos A.; Shao, Xuecheng; Jiang, Kaili; Dornheim, Tobias; Pavanello, Michele; Cangi, Attila
err分享
err收藏
Efficient time-dependent orbital-free density functional theory: Semilocal adiabatic response
errPHYSICAL REVIEW B
IF3.7
err2022-09-30
err9
errOAAI
errJiang, Kaili; Shao, Xuecheng; Pavanello, Michele
err分享
err收藏
Adaptive Subsystem Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-09-30
err5
PREAI
errShao, Xuecheng; Lopez, Andres Cifuentes; Musa, Md Rajib Khan; Nouri, Mohammad Reza; Pavanello, Michele
err分享
err收藏
Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory随时间变化的无轨道密度泛函理论的非局部和非绝热Pauli势
errPHYSICAL REVIEW B
IF3.7
err2021-12-06
err10
errOAAI
errJiang, Kaili; Shao, Xuecheng; Pavanello, Michele
err分享
err收藏
eQE 2.0: Subsystem DFT beyond GGA functionals
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2021-12-01
err17
errOAAI
errMi, Wenhui; Shao, Xuecheng; Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele
err分享
err收藏
Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces
errPHYSICAL REVIEW B
IF3.7
err2021-07-12
err22
PREAI
errShao, Xuecheng; Mi, Wenhui; Pavanello, Michele
err分享
err收藏
Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations
errPHYSICAL REVIEW B
IF3.7
err2021-06-01
err22
errOAAI
errJiang, Kaili; Pavanello, Michele
err分享
err收藏
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-05-13
err12
errOAAI
errShao, Xuecheng; Mi, Wenhui; Pavanello, Michele
err分享
err收藏
Nonadiabatic couplings from a variational excited state method based on constrained DFT
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-01-06
err6
errOAAI
errRamos, Pablo; Pavanello, Michele
err分享
err收藏

研究方向

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合作学者
合作期刊
Wang, Chunsheng 封面图
Wang, Chunsheng (Chunsheng Wang)
H 指数: 160 · 论文数: 797
J
Jonathan Tennyson
H 指数: 104 · 论文数: 1.8K
Qinglin Wu 封面图
Qinglin Wu (Qinglin Wu)
H 指数: 86 · 论文数: 413
M
Mark E. Tuckerman
H 指数: 84 · 论文数: 446
T
Troy Van Voorhis
H 指数: 73 · 论文数: 474
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