Juan Frau Munar
Juan Frau Munar
Dep. Química. UIB
Dirección de correo verificada de uib.es
TítuloCitado porAño
Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods
R Casasnovas, J Frau, J Ortega-Castro, A Salvà, J Donoso, F Muñoz
Journal of Molecular Structure: THEOCHEM 912 (1-3), 5-12, 2009
702009
Avoiding gas-phase calculations in theoretical pK a predictions
R Casasnovas, D Fernández, J Ortega-Castro, J Frau, J Donoso, F Munoz
Theoretical Chemistry Accounts 130 (1), 1-13, 2011
622011
The hypotensive drug 2-hydroxyoleic acid modifies the structural properties of model membranes
F Barceló, J Prades, SS Funari, J Frau, R Alemany, PV Escribá
Molecular membrane biology 21 (4), 261-268, 2004
592004
Theoretical calculations of β‐lactam antibiotics. III. AM1, MNDO, and MINDO/3 calculations of hydrolysis of β‐lactam compound (azetidin‐2‐one ring)
J Frau, J Donoso, F Munoz, FG Blanco
Journal of computational chemistry 13 (6), 681-692, 1992
591992
Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles
R Casasnovas, J Ortega‐Castro, J Frau, J Donoso, F Munoz
International Journal of Quantum Chemistry 114 (20), 1350-1363, 2014
552014
Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and …
R Casasnovas, A Salvà, J Frau, J Donoso, F Muñoz
Chemical Physics 355 (2-3), 149-156, 2009
482009
Isodesmic reaction for pK a calculations of common organic molecules
S Sastre, R Casasnovas, F Munoz, J Frau
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012 …, 2014
462014
DFT studies on Schiff base formation of vitamin B6 analogues
A Salvà, J Donoso, J Frau, F Muñoz
The Journal of Physical Chemistry A 107 (44), 9409-9414, 2003
462003
The pyridoxamine action on Amadori compounds: A reexamination of its scavenging capacity and chelating effect
M Adrover, B Vilanova, J Frau, F Muñoz, J Donoso
Bioorganic & medicinal chemistry 16 (10), 5557-5569, 2008
442008
Theoretical Calculations of β‐Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β‐lactam ring
J Frau, J Donoso, F Muñoz, F Gracia‐Blanco
Helvetica chimica acta 79 (2), 353-362, 1996
431996
DFT studies on Schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds
J Ortega-Castro, M Adrover, J Frau, A Salva, J Donoso, F Munoz
The Journal of Physical Chemistry A 114 (13), 4634-4640, 2010
422010
Study of the Alkaline Hydrolysis of the Azetidin‐2‐one Ring by ab initio Methods: Influence of the solvent
J Frau, J Donoso, F Muñoz, B Vilanova, F García‐Blanco
Helvetica chimica acta 80 (3), 739-747, 1997
371997
Simplification of the CBS‐QB3 method for predicting gas‐phase deprotonation free energies
R Casasnovas, J Frau, J Ortega‐Castro, A Salvà, J Donoso, F Muñoz
International Journal of Quantum Chemistry 110 (2), 323-330, 2010
342010
Chemical reactivity of penicillins and cephalosporins. Intramolecular involvement of the acyl-amido side chain
A Llinás, B Vilanova, J Frau, F Munoz, J Donoso, MI Page
The Journal of Organic Chemistry 63 (24), 9052-9060, 1998
311998
Theoretical calculations ofβ-lactam antibiotics: Part 1. AM1, MNDO and MINDO/3 calculations of some penicillins
J Frau, M Coll, J Donoso, F Munoz, FG Blanco
Journal of Molecular Structure: THEOCHEM 231, 109-124, 1991
301991
Theoretical studies on Schiff base formation of vitamin b6 analogues
A Salvà, J Donoso, J Frau, F Muñoz
Journal of Molecular Structure: THEOCHEM 577 (2-3), 229-238, 2002
292002
Theoretical calculations of β-lactam antibiotics
J Frau, J Donoso, B Vilanova, F Munoz, FG Blanco
Theoretica chimica acta 86 (3), 229-239, 1993
291993
Theoretical calculations of β‐lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent
J Frau, J Donoso, F Munoz, FG Blanco
Journal of computational chemistry 14 (12), 1545-1552, 1993
281993
Theoretical calculations of stability constants and p K a values of metal complexes in solution: application to pyridoxamine–copper (ii) complexes and their biological …
R Casasnovas, J Ortega-Castro, J Donoso, J Frau, F Munoz
Physical Chemistry Chemical Physics 15 (38), 16303-16313, 2013
262013
Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies
A Cordomí, J Prades, J Frau, O Vögler, SS Funari, JJ Perez, PV Escribá, ...
Journal of lipid research 51 (5), 1113-1124, 2010
262010
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