Found: 14
Select item for more details and to access through your institution.
QM/MM Calculations with deMon2k.
- Published in:
- Molecules, 2015, v. 20, n. 3, p. 4780, doi. 10.3390/molecules20034780
- By:
- Publication type:
- Article
Molecular-Graphics Modelling of the Acid Strength in Zeolites: Influence of the Aluminium Distribution in Offretite.
- Published in:
- Helvetica Chimica Acta, 1990, v. 73, n. 1, p. 112, doi. 10.1002/hlca.19900730112
- By:
- Publication type:
- Article
Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 631, doi. 10.1002/qua.24015
- By:
- Publication type:
- Article
deMon2k.
- Published in:
- WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 548, doi. 10.1002/wcms.98
- By:
- Publication type:
- Article
Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study.
- Published in:
- Chemistry - A European Journal, 2006, v. 12, n. 2, p. 518, doi. 10.1002/chem.200500487
- By:
- Publication type:
- Article
Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface.
- Published in:
- International Journal of Quantum Chemistry, 1993, v. 48, n. 5, p. 277, doi. 10.1002/qua.560480502
- By:
- Publication type:
- Article
The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel-based reaction potentials.
- Published in:
- International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 623, doi. 10.1002/qua.560380505
- By:
- Publication type:
- Article
Lipid Thermodynamics: Melting is Molecular.
- Published in:
- ChemPhysChem, 2008, v. 9, n. 16, p. 2321, doi. 10.1002/cphc.200800511
- By:
- Publication type:
- Article
Theoretical Study of N2O Reduction by CO in Fe-BEA Zeolite.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 8, p. 1795, doi. 10.1002/cphc.200600228
- By:
- Publication type:
- Article
Selective Catalytic Reduction of NO by NH<sub>3</sub> on Cu-Faujasite Catalysts: An Experimental and Quantum Chemical Approach.
- Published in:
- ChemPhysChem, 2002, v. 3, n. 8, p. 686, doi. 10.1002/1439-7641(20020816)3:8<686::AID-CPHC686>3.0.CO;2-G
- By:
- Publication type:
- Article
MECHANISM OF THE GRIGNARD REAGENT FORMATION - PART 2 - AN AB INITIO STUDY OF THE RMgX FORMATION FROM THE RMg<sub>n</sub><sup>(1)</sup> CLUSTERS.
- Published in:
- Main Group Metal Chemistry, 1999, v. 22, n. 3, p. 201
- By:
- Publication type:
- Article
MECHANISM OF THE GRIGNARD REAGENT FORMATION - PART 1 - THEORETICAL INVESTIGATIONS OF THE Mg<sub>n</sub> AND RMg<sub>n</sub> PARTICIPATION IN THE MECHANISM.
- Published in:
- Main Group Metal Chemistry, 1999, v. 22, n. 3, p. 185
- By:
- Publication type:
- Article
DÉTERMINATION DE LA TAILLE DES AGRÉGATS DE MAGNÉSIUM OBTENUS PAR VAPORISATION. EFFET QUANTIQUE ET NATURE DES SITES ACTIFS DANS LES MAGNESIUMS UTILISES POUR LA PREPARATION DES REACTIFS DE GRIGNARD.
- Published in:
- Main Group Metal Chemistry, 1998, v. 21, n. 2, p. 69
- By:
- Publication type:
- Article
Structural analysis of phosphatidyl choline lipids and glycerol precursors.
- Published in:
- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1261, doi. 10.1139/V09-056
- By:
- Publication type:
- Article