QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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Ureases: Quantum chemical calculations on cluster models
Dimas Suárez
,
Natalia Díaz
,
Kenneth M. Merz
Source Document
DOI
A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density
Paula Mori-Sánchez
,
A. Martín Pendás
,
Víctor Luaña
Source Document
DOI
A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1, 2, 3)
Aurora Costales Castro
,
Ravindra Pandey
Source Document
DOI
Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentials
Evelio Francisco Miguélez
Source Document
DOI
Chemical Bonding in Group III Nitrides
Aurora Costales Castro
,
Miguel A. Blanco
,
Ángel Martín Pendás
,
Anil K. Kandalam
,
Ravindra Pandey
Source Document
DOI
ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 …
E. Francisco
,
A. Martin Pendas
,
A. Costales
Source Document
DOI
First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides
M. Flórez
,
J. M. Recio
,
E. Francisco
,
M. A. Blanco
,
A. Martín Pendás
Source Document
DOI
Hirshfeld surfaces as approximations to interatomic surfaces
A simple algebraic model is used to show that Hirshfeld surfaces in condensed phases may be understood as approximations to the …
A. Martı́n Pendás
,
V. Luaña
,
L. Pueyo
,
E. Francisco
,
P. Mori-Sánchez
Source Document
DOI
Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis
Dimas Suárez
,
Edward N. Brothers
,
Kenneth M. Merz
Source Document
DOI
Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides
J. M. Recio
,
M. Flórez
,
E. Francisco
,
M. A. Blanco
,
A. Martín Pendás
Source Document
DOI
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