QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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An electron number distribution view of chemical bonds in real space
Ángel Martín Pendás
Bond Paths as Privileged Exchange Channels
AbstractEvidence that the bond paths of the quantum theory of atoms‐in‐molecules (QTAIM) signal preferred quantum‐mechanical exchange …
A. Martín Pendás
,
Evelio Francisco Miguélez
,
Miguel A. Blanco
,
Carlo Gatti
Source Document
DOI
Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology
A. Martín Pendás
,
E. Francisco
,
M. A. Blanco
Source Document
DOI
Comparison of direct and flow integration based charge density population analyses
E. Francisco
,
A. Martín Pendás
,
M. A. Blanco
,
A. Costales
Source Document
DOI
Electron number probability distributions for correlated wave functions
Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are …
E. Francisco
,
A. Martín Pendás
,
M. A. Blanco
Source Document
DOI
Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ions
Natalia Díaz
,
Dimas Suárez
Source Document
DOI
Pauling Resonant Structures in Real Space through Electron Number Probability Distributions
A. Martín Pendás
,
E. Francisco
,
M. A. Blanco
Source Document
DOI
Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2
A. Martín Pendás
,
E. Francisco
,
M.A. Blanco
Source Document
DOI
Spin resolved electron number distribution functions: How spins couple in real space
The probabilities of finding arbitrary partitions of the Nαms=1∕2 and Nβms=−1∕2 electrons of a molecule into m arbitrary regions that …
A. Martín Pendás
,
E. Francisco
,
M. A. Blanco
Source Document
DOI
Unusual substituent effects on the bonding of iminoboranes
Otilia Mó
,
Manuel Yáñez
,
Angel Martín Pendás
,
Janet E. Del Bene
,
Ibon Alkorta
,
José Elguero
Source Document
DOI
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