QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+)
Natalia Díaz
,
Dimas Suárez
,
Kenneth M. Merz Jr
Source Document
DOI
Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halides
M. A. Blanco
,
A. Costales
,
A. Martín Pendás
,
V. Luaña
Source Document
DOI
Local compressibilities in crystals
A. Martín Pendás
,
Aurora Costales Castro
,
M. A. Blanco
,
J. M. Recio
,
Víctor Luaña
Source Document
DOI
Pyrone-like structures as novel oxygen-based organic superbases
Dimas Suárez
,
J. Angel Menéndez
,
Enrique Fuente
,
Miguel A. Montes-Morán
Source Document
DOI
Stereochemistry of the furan-maleic anhydride cycloaddition: A theoretical study
Saturnino Calvo-Losada
,
Dimas Suárez
Source Document
DOI
Theoretical characterization of the high-pressure phases of PbF2
Aurora Costales Castro
,
M. A. Blanco
,
Ravindra Pandey
,
J. M. Recio
Source Document
DOI
Theoretical studies of hydrolysis, alcoholysis and aminolysis of beta-lactams
Dimas Suárez Rodríguez
Theoretical study of native and rare-earth defect complexes in beta-PbF2
Huitian Jiang
,
Aurora Costales Castro
,
Miguel A. Blanco
,
Mu Gu
,
Ravindra Pandey
,
Julian D. Gale
Source Document
DOI
Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillins
Natalia Díaz
,
Dimas Suárez
,
Tomás L. Sordo
Source Document
DOI
Transition path for the B3 reversible arrow B1 phase transformation in semiconductors
Miguel A. Blanco
,
J. M. Recio
,
A. Costales
,
Ravindra Pandey
Source Document
DOI
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