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Graphitic carbon-water nonbonded interaction parameters
Yanbin Wu, N. R. Aluru
Mechanical Science and Engineering
Beckman Institute for Advanced Science and Technology
National Center for Supercomputing Applications (NCSA)
Bioengineering
Micro and Nanotechnology Lab
Industrial and Enterprise Systems Engineering
Electrical and Computer Engineering
Materials Research Lab
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Engineering & Materials Science
Carbon nanotubes
97%
Carbon
86%
Contact angle
75%
Density functional theory
68%
Water
62%
Graphene
54%
Polycyclic aromatic hydrocarbons
32%
Graphite
22%
Molecules
22%
Experiments
16%
Set theory
14%
Physics & Astronomy
carbon
76%
water
65%
breathing
64%
frequency shift
55%
carbon nanotubes
49%
interactions
45%
perturbation theory
36%
graphene
23%
density functional theory
22%
polycyclic aromatic hydrocarbons
17%
symmetry
16%
approximation
15%
energy
12%
graphite
12%
molecules
7%
excitation
6%
Chemical Compounds
Carbon Nanotube
83%
Coupled Cluster
36%
Ab Initio Calculation
24%
Arene
22%