Results 141 to 145 of about 2,411 (145)
Some of the next articles are maybe not open access.

Toward the multi-component quantum theory of atoms in molecules: a variational derivation

Theoretical Chemistry Accounts, 2013
Shant Shahbazian, Mohammad Goli
exaly  

Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes

Coordination Chemistry Reviews, 2005
Fernando Cortés-Guzmán   +1 more
exaly  

Decision letter for "High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties"

openaire   +2 more sources

Quantum theory of atoms in molecules for photovoltaics

Solar Energy, 2019
Nadezhda Palko   +2 more
exaly  

The Quantum Theory of Atoms in Molecules Fragment Transferability Studied Theoretically and Experimentally with QTAIM - Implications for Electron Density and Invariom Modelling

2007
Luger, P.   +3 more
openaire   +1 more source
qtaim
dft
quantum theory of atoms in molecules
halogen bonding
quantum theory of atoms in molecules qtaim
hydrogen bonding
3. good health
ab initio calculations
crystal structure
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