Juan Frau Munar
Juan Frau Munar
Dep. Química. UIB
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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
732014
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
692009
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
682011
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
601992
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
582004
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
492009
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
482014
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 Salvà, J Donoso, F Muñoz
The Journal of Physical Chemistry A 114 (13), 4634-4640, 2010
482010
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
482003
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
452008
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
401996
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
362010
Conceptual DFT study of the local chemical reactivity of the colored BISARG melanoidin and its protonated derivative
J Frau, D Glossman-Mitnik
Frontiers in Chemistry 6, 136, 2018
342018
Molecular reactivity and absorption properties of melanoidin blue-G1 through conceptual DFT
J Frau, D Glossman-Mitnik
Molecules 23 (3), 559, 2018
322018
Theoretical calculations of β-lactam antibiotics
J Frau, J Donoso, B Vilanova, F Munoz, FG Blanco
Theoretica chimica acta 86 (3), 229-239, 1993
321993
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
Alkaline and acidic hydrolysis of the β-lactam ring
J Frau, M Coll, J Donoso, F Munoz, B Vilanova, F Garcia-Blanco
Electronic Journal of Theoretical Chemistry 2 (1), 56-65, 1997
311997
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
311991
Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins
J Frau, D Glossman-Mitnik
Theoretical Chemistry Accounts 137 (5), 67, 2018
302018
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Artículos 1–20