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Pavanello, Michele
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1

Unraveling the Hydration Shell Structure and Dynamics of Gr..:

Chen, Xin ; Cifuentes-Lopez, Andres ; Shao, Xuecheng...
The Journal of Physical Chemistry Letters.  15 (2024)  20 - p. 5517-5528 , 2024
Link: https://doi.org/10.1021/..
 
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2

"Atomic Topping" of MnOx on Al2O3 to Create Electron-Rich, ..:

Gan, Tao ; Chen, Xin ; Chu, Xuefeng...
Journal of the American Chemical Society.  146 (2024)  24 - p. 16549-16557 , 2024
Link: https://doi.org/10.1021/..
 
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3

Nonadiabatic molecular dynamics with subsystem density func..:

Zhang, Qingxin ; Shao, Xuecheng ; Li, Wei...
Journal of Physics: Condensed Matter.  36 (2024)  38 - p. 385901 , 2024
Link: https://doi.org/10.1088/..
 
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4

Orbital-Free Density Functional Theory: An Attractive Elect..:

Mi, Wenhui ; Luo, Kai ; Trickey, S. B..
Chemical Reviews.  123 (2023)  21 - p. 12039-12104 , 2023
Link: https://doi.org/10.1021/..
 
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5

Entropy is a good approximation to the electronic (static) ..:

Martinez B, Jessica A. ; Shao, Xuecheng ; Jiang, Kaili.
The Journal of Chemical Physics.  159 (2023)  19 - p. , 2023
Link: https://doi.org/10.1063/..
 
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6

Imposing correct jellium response is key to predict the den..:

Moldabekov, Zhandos A. ; Shao, Xuecheng ; Pavanello, Michele...
Physical Review B.  108 (2023)  23 - p. , 2023
Link: https://doi.org/10.1103/..
 
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7

Which Physical Phenomena Determine the Ionization Potential..:

Martinez B, Jessica A. ; Paetow, Lukas ; Tölle, Johannes...
The Journal of Physical Chemistry B.  127 (2023)  24 - p. 5470-5480 , 2023
Link: https://doi.org/10.1021/..
 
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8

Machine learning electronic structure methods based on the ..:

Shao, Xuecheng ; Paetow, Lukas ; Tuckerman, Mark E..
Nature Communications.  14 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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9

Bound-State Breaking and the Importance of Thermal Exchange..:

Moldabekov, Zhandos ; Schwalbe, Sebastian ; Böhme, Maximilian P....
Journal of Chemical Theory and Computation.  20 (2023)  1 - p. 68-78 , 2023
Link: https://doi.org/10.1021/..
 
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10

Linear-response time-dependent density functional theory ap..:

Moldabekov, Zhandos A. ; Pavanello, Michele ; Böhme, Maximilian P...
Physical Review Research.  5 (2023)  2 - p. , 2023
Link: https://doi.org/10.1103/..
 
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11

Coordination and Penetration Depth of Dopant P Atoms Determ..:

Acikgoz, Muhammed ; He, Huixin ; Pavanello, Michele
The Journal of Physical Chemistry C.  127 (2023)  47 - p. 23053-23068 , 2023
Link: https://doi.org/10.1021/..
 
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12

Adaptive Subsystem Density Functional Theory:

Shao, Xuecheng ; Lopez, Andres Cifuentes ; Khan Musa, Md Rajib..
Journal of Chemical Theory and Computation.  18 (2022)  11 - p. 6646-6655 , 2022
Link: https://doi.org/10.1021/..
 
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13

Role of Dielectric Screening in Calculating Excited States ..:

Chakravarty, Chandrima ; Aksu, Huseyin ; Martinez B., Jessica A....
The Journal of Physical Chemistry Letters.  13 (2022)  22 - p. 4849-4855 , 2022
Link: https://doi.org/10.1021/..
 
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14

Accelerating equilibration in first-principles molecular dy..:

Fiedler, Lenz ; Moldabekov, Zhandos A. ; Shao, Xuecheng...
Physical Review Research.  4 (2022)  4 - p. , 2022
Link: https://doi.org/10.1103/..
 
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15

Density Embedding Method for Nanoscale Molecule–Metal Inter..:

Shao, Xuecheng ; Mi, Wenhui ; Pavanello, Michele
The Journal of Physical Chemistry Letters.  13 (2022)  31 - p. 7147-7154 , 2022
Link: https://doi.org/10.1021/..
 
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