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QSPR modeling of alkanes properties based on graph of atomic orbitals
Andrey A. Toropov
, Alla P. Toropova
Istituto di Ricerche Farmacologiche "Mario Negri"
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Medicine & Life Sciences
Alkanes
100%
Quantitative Structure-Activity Relationship
91%
Hydrogen
51%
Refractometry
32%
Volatilization
30%
Weights and Measures
28%
Molecular Structure
26%
Gases
18%
Hot Temperature
17%
Physics & Astronomy
alkanes
73%
orbitals
46%
optimization
32%
hydrogen
20%
molecular structure
17%
energy of formation
17%
boiling
16%
enthalpy
14%
vapor phases
13%
specific heat
12%
refractivity
11%
atoms
8%
Chemical Compounds
Atomic Orbital
81%
Alkane
56%
Molar Heat Capacity
22%
Enthalpy of Vaporization
21%
Gibbs Energy of Formation
20%
Boiling Point
18%
Weight
17%
Refractive Index
15%
Molecular Structure
11%
Gas
8%
Mathematics
Modeling
43%
Graph in graph theory
30%
Hydrogen
29%
Graph Invariants
27%
Optimization
25%
Heat Capacity
16%
Refractive Index
15%
Gas
10%
Energy
7%
Standards
6%
Model
3%