QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Ernesto Suárez
,
Natalia Díaz
,
Dimas Suárez
Source Document
DOI
Generalized electron number distribution functions: real space versus orbital space descriptions
E. Francisco
,
A. Martín Pendás
,
Miguel A. Blanco
Source Document
DOI
Is a more predictable QTAIM possible?
Pendás A. Martín
,
M. G. Revilla
,
E. Francisco
Source Document
DOI
Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
Marco García-Revilla
,
Paul L. A. Popelier
,
Evelio Francisco Miguélez
,
Ángel Martín Pendás
Source Document
DOI
Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexes
Elkin Tílvez
,
Natalia Díaz
,
M. Isabel Menéndez
,
Dimas Suárez
,
Ramón López
Source Document
DOI
Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls
Davide Tiana
,
E. Francisco
,
M. A. Blanco
,
P. Macchi
,
Angelo Sironi
,
A. Martín Pendás
Source Document
DOI
The Nature of the Interaction of Organoselenium Molecules with Diiodine
Timur I. Madzhidov
,
Galina A. Chmutova
,
Ángel Martín Pendás
Source Document
DOI
Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective
Davide Tiana
,
E. Francisco
,
M. A. Blanco
,
P. Macchi
,
Angelo Sironi
,
A. Martín Pendás
Source Document
DOI
ChemInform Abstract: Chemical Bonding in Group III Nitrides.
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 …
Aurora Costales Castro
,
Miguel A. Blanco
,
Angel Martin Pendas
,
Anil K. Kandalam
,
Ravindra Pandey
Source Document
DOI
ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 …
E. Francisco
,
A. Costales
,
A. Martin Pendas
Source Document
DOI
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