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1

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

Rodrigo Casasnovas, Juan Frau, Joaquín Ortega-Castro, Antoni Salvà, Josefa Donoso, Francisco Muñoz

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 269 KB

english, 2010

2

A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine

Christian Solís-Calero, Joaquín Ortega-Castro…

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 970 KB

english, 2012

3

Theoretical p K a calculations with continuum model solvents, alternative protocols to thermodynamic cycles

Casasnovas, Rodrigo, Ortega-Castro, Joaquin, Frau, Juan, Donoso, Josefa, Muñoz, Francisco

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

4

DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

Hernández-Haro, Noemí, Ortega-Castro, Joaquín, Martynov, Yaroslav B., Nazmitdinov, Rashid G., Frontera, Antonio

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 831 KB

english, 2019

5

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein.

Ramis, Rafael, Ortega-Castro, Joaquín, Casasnovas, Rodrigo, Mariño, Laura, Vilanova, Bartolome, Adrover, Miquel, Frau, Juan

Journal:

Journal of Chemical Information and Modeling

Year:

2019

Language:

english

File:

PDF, 1.48 MB

english, 2019

6

Cu2+, Ca2+, and methionine oxidation expose the hydrophobic Î±-synuclein NAC domain

Ramis, Rafael, Ortega-Castro, JoaquÃn, Vilanova, BartolomÃ©, Adrover, Miquel, Frau, Juan

Journal:

International Journal of Biological Macromolecules

Year:

2021

File:

PDF, 11.97 MB

2021

7

Chelating power of LR-74, a new AGE-inhibitor

J. Ortega-Castro, M. Adrover, J. Frau, J. Donoso, F. Muñoz

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 446 KB

english, 2008

8

Erratum to ‘Chelating power of LR-74, a new AGE-inhibitor’ [Chemical Physics Letters 465 (2008) 120]

J. Ortega-Castro, M. Adrover, J. Frau, J. Donoso, F. Muñoz

Journal:

Chemical Physics Letters

Year:

2009

File:

PDF, 121 KB

2009

9

Cu2+ complexes of some AGEs inhibitors

J. Ortega-Castro, M. Adrover, J. Frau, J. Donoso, F. Muñoz

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 2.17 MB

english, 2009

10

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:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.05 MB

english, 2009

11

Theoretical study of the adsorption of 2-nitro-1-propanol on smectite surface models

D. Muñoz-Santiburcio, J. Ortega-Castro, C.I. Sainz-Díaz, F.J. Huertas, A. Hernández-Laguna

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 725 KB

english, 2009

12

Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods

Joaquín Ortega-Castro, Noemí Hernández-Haro, Daniel Muñoz-Santiburcio, Alfonso Hernández-Laguna, C. Ignacio Sainz-Díaz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 457 KB

english, 2009

13

Soft Coulomb hole method applied to molecules

J. Ortega-Castro, L. Alfonso-Méndez, P. Otto, A. Hernández-Laguna

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 320 KB

english, 2007

14

Avoiding gas-phase calculations in theoretical pKapredictions

Rodrigo Casasnovas, David Fernández, Joaquín Ortega-Castro, Juan Frau, Josefa Donoso, Francisco Muñoz

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 431 KB

english, 2011

15

Influence of the exchangeable cation on the adsorption of 2-nitro-1-propanol on smectite surface models

D. Muñoz-Santiburcio, J. Ortega-Castro, F.J. Huertas, A. Hernández-Laguna

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 782 KB

english, 2011

16

Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

Ortega-Castro, J., Hernandez-Haro, N., Dove, M.T., Hernandez-Laguna, A., Sainz-Diaz, C.I.

Journal:

American Mineralogist

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

17

DFT Studies on Schiff Base Formation of Vitamin B6 Analogues. Reaction between a Pyridoxamine-Analogue and Carbonyl Compounds

Ortega-Castro, J., Adrover, M., Frau, J., Salvà, A., Donoso, J., Muñoz, F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.58 MB

english, 2010

18

Retrieval-induced forgetting and interference between cues: Training a cue–outcome association attenuates retrieval by alternative cues

Ortega-Castro, Nerea, Vadillo, Miguel A.

Journal:

Behavioural Processes

Year:

2013

Language:

english

File:

PDF, 383 KB

english, 2013

19

DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal

Solís-Calero, Christian, Ortega-Castro, Joaquín, Hernández-Laguna, Alfonso, Muñoz, Francisco

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 6.13 MB

english, 2014

20

Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study

Fernández, David, Ortega-Castro, Joaquín, Frau, Juan

Journal:

Journal of Computer-Aided Molecular Design

Year:

2013

Language:

english

File:

PDF, 1.36 MB

english, 2013

21

C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

Casasnovas, Rodrigo, Adrover, Miquel, Ortega-Castro, Joaquin, Frau, Juan, Donoso, Josefa, Muñoz, Francisco

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

22

Evidence for an illusion of causality when using the Implicit Association Test to measure learning

Vadillo, Miguel A., De Houwer, Jan, De Schryver, Maarten, Ortega-Castro, Nerea, Matute, Helena

Journal:

Learning and Motivation

Year:

2013

Language:

english

File:

PDF, 595 KB

english, 2013

23

C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

Casasnovas, Rodrigo, Frau, Juan, Ortega-Castro, Joaquin, Donoso, Josefa, Muñoz, Francisco

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.10 MB

english, 2013

24

Formation of Schiff Bases of O -Phosphorylethanolamine and O -Phospho- d , l -serine with Pyridoxal 5′-Phosphate. Experimental and Theoretical Studies

Vilanova, Bartolomé, Gallardo, Jessica M., Caldés, Catalina, Adrover, Miquel, Ortega-Castro, Joaquín, Muñoz, Francisco, Donoso, Josefa

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.36 MB

english, 2012

25

Hydrolysis of a Chlorambucil Analogue. A DFT study.

Pineda, F. P., Ortega-Castro, J., Alvarez-Idaboy, J. R., Frau, J., Cabrera, B. M., Ramírez, J. C., Donoso, J., Muñoz, F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.90 MB

english, 2011

26

High- and Low-Spin Fe(III) Complexes of Various AGE Inhibitors

Ortega-Castro, J., Frau, J., Casasnovas, R., Fernández, D., Donoso, J., Muñoz, F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 545 KB

english, 2012

27

A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment

Solís-Calero, Christian, Ortega-Castro, Joaquín, Hernández-Laguna, Alfonso, Muñoz, Francisco

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

28

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition

Casasnovas, Rodrigo, Ortega-Castro, Joaquín, Donoso, Josefa, Frau, Juan, Muñoz, Francisco

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.92 MB

english, 2013

29

DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide

Solís-Calero, Christian, Ortega-Castro, Joaquín, Muñoz, Francisco

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.57 MB

english, 2011

30

Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions: A Density Functional Theory Study of the Schiff Base Formation between Phosphatidylethanolamine and Acetaldehyde

Solís-Calero, Christian, Ortega-Castro, Joaquín, Muñoz, Francisco

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 4.23 MB

english, 2010

31

Theoretical study on the influence of the Mg2+and Al3+octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

N. Hernández-Haro,J. Ortega-Castro,M. Pruneda…

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

32

Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

Palin, Erika J., Dove, Martin T., Redfern, Simon A. T., Ortega-Castro, Joaquín, Sainz-Díaz, Claro Ignacio, Hernández-Laguna, Alfonso

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 3.00 MB

english, 2014

33

[IEEE 6th Mediterranean Electrotechnical Conference - LJubljana, Slovenia (22-24 May 1991)] [1991 Proceedings] 6th Mediterranean Electrotechnical Conference - A combined scheme in communications graduate education: its origin, evolution, and future

Figueiras-Vidal, A.R., Ortega-Castro, V., Leon-Serrano, G.

Year:

1991

Language:

english

File:

PDF, 265 KB

english, 1991

34

A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and l -lysine

Solís-Calero, C., Ortega-Castro, J., Hernández-Laguna, A., Frau, J., Muñoz, F.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.03 MB

english, 2015

35

Scavenger mechanism of methylglyoxal by metformin. A DFT study

Solís-Calero, Christian, Ortega-Castro, Joaquín, Frau, Juan, Muñoz, Francisco

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

36

DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

Ortega-Castro, J., Hernández-Haro, N., Hernández-Laguna, A., Sainz-Díaz, C. I.

Journal:

Year:

2008

Language:

english

File:

PDF, 377 KB

english, 2008

37

Computational study of the elastic behavior of the 2M1 muscovite-paragonite series

Hernandez-Haro, N., Ortega-Castro, J., Del Valle, C. P., Munoz-Santiburcio, D., Sainz-Diaz, C. I., Hernandez-Laguna, A.

Journal:

American Mineralogist

Year:

2013

Language:

english

File:

PDF, 4.41 MB

english, 2013

38

High-pressure behavior of 2M1 muscovite

Ortega-Castro, J., Hernandez-Haro, N., Timon, V., Sainz-Diaz, C.I., Hernandez-Laguna, A.

Journal:

American Mineralogist

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

39

Application of a novel 2D cadmium( ii )-MOF in the formation of a photo-switch with a substantial on–off ratio

Roy, Sumit, Dey, Arka, Ray, Partha Pratim, Ortega-Castro, Joaquín, Frontera, Antonio, Chattopadhyay, Shouvik

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.75 MB

english, 2015

40

Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition

Fernández, David, Ortega-Castro, Joaquin, Mariño, Laura, Perelló, Joan, Frau, Juan

Journal:

Journal of Computer-Aided Molecular Design

Year:

2015

Language:

english

File:

PDF, 1.48 MB

english, 2015

41

Assessment of Fatigue in Spondyloarthritis and Its Association with Disease Activity

Lopez-Medina, C., Schiotis, R. E., Font-Ugalde, P., Castro-Villegas, M. C., Calvo-Gutierrez, J., Ortega-Castro, R., Jimenez-Gasco, R., Escudero-Contreras, A., Collantes-Estevez, E.

Journal:

The Journal of Rheumatology

Year:

2016

Language:

english

File:

PDF, 431 KB

english, 2016

42

Copper(II) pseudohalide complexes with isomeric N 2 O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA

Jana, Subrata, Santra, Ramesh Chandra, Frontera, Antonio, Drew, Michael G. B., Ortega-Castro, Joaquín, Fernández, David, Das, Saurabh, Chattopadhyay, Shouvik

Journal:

ChemistrySelect

Year:

2016

Language:

english

File:

PDF, 1.45 MB

english, 2016

43

Compressibility of 2 M 1 muscovite-paragonite series minerals: A computational study to 6 GPa

Hernández-Haro, Noemí, Muñoz-Santiburcio, Daniel, Del Valle, Carlos Pérez, Ortega-Castro, Joaquin, Sainz-Díaz, Claro I., Garrido, Carlos J., Hernández-Laguna, Alfonso

Journal:

American Mineralogist

Year:

2016

Language:

english

File:

PDF, 2.32 MB

english, 2016

44

Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action

Fernández, David, Ortega-Castro, Joaquín, Frau, Juan

Journal:

Applied Surface Science

Year:

2016

Language:

english

File:

PDF, 1.55 MB

english, 2016

45

Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties

Halder, Shibashis, Dey, Arka, Ortega-Castro, Joaquín, Frontera, Antonio, Ray, Partha Pratim, Roy, Partha

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

46

A Ni-based MOF for selective detection and removal of Hg 2+ in aqueous medium: a facile strategy

Halder, Shibashis, Mondal, John, Ortega-Castro, Joaquín, Frontera, Antonio, Roy, Partha

Journal:

Dalton Transactions

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

47

SAT0145 Long-Term Cost-Effectiveness Analysis of the Treatment with Infliximab, Etanercept and Adalimumab in Rheumatoid Arthritis Patients in Real-Life Clinical Practice

Cárdenas, M., de la Fuente, S., Font-Ugalde, P., Castro-Villegas, M.C., Romero-Gόmez, M., Ruiz-Vílchez, D., Calvo-Gutiérrez, J., Ortega-Castro, R., Escudero-Contreras, A., Casado, M.A., Collantes, E.

Journal:

Annals of the Rheumatic Diseases

Year:

2015

Language:

english

File:

PDF, 71 KB

english, 2015

48

Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor

Vilanova, B., Fernández, D., Casasnovas, R., Pomar, A.M., Alvarez-Idaboy, J.R., Hernández-Haro, N., Grand, A., Adrover, M., Donoso, J., Frau, J., Muñoz, F., Ortega-Castro, J.

Journal:

International Journal of Biological Macromolecules

Year:

2017

Language:

english

File:

PDF, 3.65 MB

english, 2017

49

Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation

Mariño, Laura, Maya-Aguirre, Carlos Andrés, Pauwels, Kris, Vilanova, Bartolomé, Ortega-Castro, Joaquin, Frau, Juan, Donoso, Josefa, Adrover, Miquel

Journal:

ACS Chemical Biology

Year:

2017

Language:

english

File:

PDF, 1.64 MB

english, 2017

50

Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface

Fernández, David, Ortega-Castro, Joaquín, Frau, Juan

Journal:

Applied Surface Science

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017