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1

Pyrophyllite dehydroxylation process by First Principles calculations

Sainz-Díaz, C. Ignacio, Escamilla-Roa, Elizabeth, Hernández-Laguna, Alfonso

Journal:

American Mineralogist

Year:

2004

Language:

english

File:

PDF, 723 KB

english, 2004

2

ChemInform Abstract: A New Approach to the Synthesis of 2-Nitrobenzaldehyde. Reactivity and Molecular Structure Studies.

C. Ignacio Sainz-Diaz

Journal:

Year:

2002

File:

PDF, 27 KB

2002

3

Ice films follow structure zone model morphologies

Julyan H.E. Cartwright, Bruno Escribano, C. Ignacio Sainz-Díaz

Journal:

Thin Solid Films

Year:

2010

Language:

english

File:

PDF, 599 KB

english, 2010

4

A New Approach to the Synthesis of 2-Nitrobenzaldehyde. Reactivity and Molecular Structure Studies

C. Ignacio Sainz-Díaz

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2002

Language:

english

File:

PDF, 184 KB

english, 2002

5

Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: Effect of octahedral cation distributions in pyrophyllite, illite, and smectite

Sainz-Díaz, C. Ignacio, Timón, Vicente, Botella, Vicente, Artacho, Emilio, Hernández-Laguna, Alfonso

Journal:

American Mineralogist

Year:

2002

Language:

english

File:

PDF, 213 KB

english, 2002

6

Atomistic and infrared study of CO-water amorphous ice onto olivine dust grain

Escamilla-Roa, Elizabeth, Moreno, Fernando, López-Moreno, J. Juan, Sainz-Díaz, C. Ignacio

Journal:

Planetary and Space Science

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

7

Stability of the Hydronium Cation in the Structure of Illite

Escamilla-Roa, Elizabeth, Nieto, Fernando, Sainz-Díaz, C. Ignacio

Journal:

Clays and Clay Minerals

Year:

2016

Language:

english

File:

PDF, 983 KB

english, 2016

8

Polymorphism, Intermolecular Interactions, and spectroscopic properties in Crystal Structures of Sulfonamides

Sainz-Díaz, C. Ignacio, Francisco-Márquez, Misaela, Soriano-Correa, Catalina

Journal:

Journal of Pharmaceutical Sciences

Year:

2017

Language:

english

File:

PDF, 4.35 MB

english, 2017

9

Biopharmaceutical improvement of praziquantel by interaction with montmorillonite and sepiolite

Borrego-Sánchez, Ana, Carazo, Esperanza, Aguzzi, Carola, Viseras, César, Sainz-Díaz, C. Ignacio

Journal:

Applied Clay Science

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

10

Adsorption of methane and CO 2 onto olivine surfaces in Martian dust conditions

Escamilla-Roa, Elizabeth, Martin-Torres, Javier, Sainz-Díaz, C. Ignacio

Journal:

Planetary and Space Science

Year:

2018

Language:

english

File:

PDF, 2.80 MB

english, 2018

11

Adsorption of the tallow amine ethoxylate surfactant Ethomeen T/15 on montmorillonite

Borrego-Sánchez, Ana, Gómez-Pantoja, Eulalia, Morillo, Esmeralda, Undabeytia, Tomás, Sainz-Díaz, C. Ignacio

Journal:

Applied Clay Science

Year:

2018

Language:

english

File:

PDF, 5.61 MB

english, 2018

12

Growth of self-assembling tubular structures of magnesium oxy/hydroxide and silicate related with seafloor hydrothermal systems driven by serpentinization

Sainz-Díaz, C. Ignacio, Escamilla-Roa, Elizabeth, Cartwright, Julyan H. E.

Journal:

Geochemistry, Geophysics, Geosystems

Year:

2018

Language:

english

File:

PDF, 4.90 MB

english, 2018

13

A new material based on montmorillonite and Cu(II)-phenanthroline complex for effective capture of ammonia from gas phase

Castellini, Elena, Malferrari, Daniele, Bernini, Fabrizio, Bighi, Beatrice, Mucci, Adele, Sainz-Díaz, Ignacio Claro, Serrano, Aida, Castro, German R., Brigatti, Maria Franca, Borsari, Marco

Journal:

Applied Clay Science

Year:

2020

Language:

english

File:

PDF, 1.49 MB

english, 2020

14

A new material based on montmorillonite and Cu(II)-phenanthroline complex for effective capture of ammonia from gas phase

Castellini, Elena, Malferrari, Daniele, Bernini, Fabrizio, Bighi, Beatrice, Mucci, Adele, Sainz-Díaz, Ignacio Claro, Serrano, Aida, Castro, German R., Brigatti, Maria Franca, Borsari, Marco

Journal:

Applied Clay Science

Year:

2020

File:

PDF, 1.49 MB

2020

15

Theoretical and experimental investigation on the intercalation of metformin into layered clay minerals

Rebitski, Ediana Paula, Darder, Margarita, Sainz-Diaz, C. Ignacio, Carraro, Raffaele, Aranda, Pilar, Ruiz-Hitzky, Eduardo

Journal:

Applied Clay Science

Year:

2020

File:

PDF, 1.75 MB

2020

16

The Potent Anticancer Compound Ecteinascidin-743 (ET-743) as Its 2-Propanol Disolvate.

C. Ignacio Sainz-Diaz, Ignacio Manzanares, Andres Francesch, Juanma Garcia-Ruiz

Journal:

Year:

2003

File:

PDF, 65 KB

2003

17

Crystal structure of minoxidil at low temperature and polymorph prediction

Africa P. Martín-Islán, Daniel Martín-Ramos, C. Ignacio Sainz-Díaz

Journal:

Journal of Pharmaceutical Sciences

Year:

2008

Language:

english

File:

PDF, 371 KB

english, 2008

18

Solid waste pyrolysis in a pilot-scale batch pyrolyser

Christopher S. Avenell, C. Ignacio Sainz-Diaz, Anthony J. Griffiths

Journal:

Year:

1996

Language:

english

File:

PDF, 967 KB

english, 1996

19

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

20

Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface

Claro Ignacio Sainz-Díaz, Misaela Francisco-Márquez, Annik Vivier-Bunge

Journal:

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

Year:

2010

Language:

english

File:

PDF, 464 KB

english, 2010

21

DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates

Alfonso Hernández-Laguna, Elizabeth Escamilla-Roa, Vicente Timón, Martin T. Dove, C. Ignacio Sainz-Díaz

Journal:

Physics and Chemistry of Minerals

Year:

2006

Language:

english

File:

PDF, 592 KB

english, 2006

22

Crystal growth as an excitable medium

Cartwright, J. H. E., Checa, A. G., Escribano, B., Ignacio Sainz-Diaz, C.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2012

Language:

english

File:

PDF, 1000 KB

english, 2012

23

Electronic structure and conformational properties of (carboxy-alkenyl)-phosphonic acids

C.Ignacio Sainz-Díaz, A. Hernández-Laguna, Yves G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.01 MB

english, 1997

24

Dehydroxylation mechanisms in Al3+/Fe3+ dioctahedral phyllosilicates by quantum mechanical methods with cluster models

Esther Molina-Montes, Vicente Timón, Alfonso Hernández-laguna, C. Ignacio Sainz-díaz

Journal:

Geochimica et Cosmochimica Acta

Year:

2008

Language:

english

File:

PDF, 697 KB

english, 2008

25

On the OH initiated oxidation of C2–C5 aliphatic aldehydes in the presence of mineral aerosols

Cristina Iuga, C. Ignacio Sainz-Díaz, Annik Vivier-Bunge

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 604 KB

english, 2010

26

Die Polyamorphie von Calciumcarbonat und ihre Bedeutung für die Biomineralisation: Wie viele amorphe Calciumcarbonat-Phasen gibt es?

Cartwright, Julyan H. E., Checa, Antonio G., Gale, Julian D., Gebauer, Denis, Sainz-Díaz, C. Ignacio

Journal:

Angewandte Chemie

Year:

2012

Language:

german

File:

PDF, 4.41 MB

german, 2012

27

Calcium Carbonate Polyamorphism and Its Role in Biomineralization: How Many Amorphous Calcium Carbonates Are There?

Cartwright, Julyan H. E., Checa, Antonio G., Gale, Julian D., Gebauer, Denis, Sainz-Díaz, C. Ignacio

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 4.39 MB

english, 2012

28

Brinicles as a Case of Inverse Chemical Gardens

Cartwright, Julyan H. E., Escribano, Bruno, González, Diego L., Sainz-Díaz, C. Ignacio, Tuval, Idan

Journal:

Year:

2013

Language:

english

File:

PDF, 2.48 MB

english, 2013

29

Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

Escamilla-Roa, Elizabeth, Sainz-Díaz, C. Ignacio, Huertas, F. Javier, Hernández-Laguna, Alfonso

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 3.31 MB

english, 2013

30

Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates

Martos-Villa, Ruben, Francisco-Márquez, Misaela, Mata, M. Pilar, Sainz-Díaz, C. Ignacio

Journal:

Journal of Molecular Graphics and Modelling

Year:

2013

Language:

english

File:

PDF, 1.73 MB

english, 2013

31

Characterization of CO2 and mixed methane/CO2 hydrates intercalated in smectites by means of atomistic calculations

Martos-Villa, Rubén, Mata, M. Pilar, Sainz-Díaz, C. Ignacio

Journal:

Journal of Molecular Graphics and Modelling

Year:

2014

Language:

english

File:

PDF, 2.22 MB

english, 2014

32

Amorphous Ammonia–Water Ice Deposited onto Silicate Grain: Effect on Growth of Mantles Ice on Interstellar and Interplanetary Dust

Escamilla-Roa, Elizabeth, Sainz-Díaz, C. Ignacio

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

33

Chiral Symmetry Breaking and Polymorphism in 1,1‘-Binaphthyl Melt Crystallization

Sainz-Díaz, C. Ignacio, Martín-Islán, Africa P., Cartwright, Julyan H. E.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 399 KB

english, 2005

34

Crystalline Polymorphism and Molecular Structure of Sodium Pravastatin

Martín-Islán, A. P., Cruzado, M. C., Asensio, R., Sainz-Díaz, C. Ignacio

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 390 KB

english, 2006

35

Quantum Mechanical Studies on Molecular Structure of Hindered Nitro Aromatics

Sainz-Díaz, C. Ignacio

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

36

Interaction Energies and Spectroscopic Effects in the Adsorption of Formic Acid on Mineral Aerosol Surface Models

Iuga, Cristina, Sainz-Díaz, C. Ignacio, Vivier-Bunge, Annik

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.27 MB

english, 2012

37

Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates

Escamilla-Roa, Elizabeth, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.87 MB

english, 2014

38

Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations

Molina-Montes, Esther, Donadio, Davide, Hernández-Laguna, Alfonso, Parrinello, Michele, Sainz-Díaz, C. Ignacio

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.65 MB

english, 2013

39

Effect of Amorphous Ammonia–Water Ice onto Adsorption of Glycine on Cometary Dust Grain and IR Spectroscopy

Escamilla-Roa, Elizabeth, Sainz-Díaz, C. Ignacio

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 5.76 MB

english, 2014

40

Indigo adsorption on a silicate surface: a theoretical density functional study

Cristina Iuga,C. Ignacio Sainz-Díaz,Elba Ortíz…

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

41

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

42

Chiral Symmetry Breaking during Crystallization: An Advection-Mediated Nonlinear Autocatalytic Process

Cartwright, Julyan H. E., García-Ruiz, Juan Manuel, Piro, Oreste, Sainz-Díaz, C. Ignacio, Tuval, Idan

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 615 KB

english, 2004

43

Adsorption of polyaromatic heterocycles on pyrophyllite surface by means of different theoretical approaches

Sainz-Díaz, C. Ignacio, Francisco-Márquez, Misaela, Vivier-Bunge, Annik

Journal:

Environmental Chemistry

Year:

2013

Language:

english

File:

PDF, 710 KB

english, 2013

44

Preface

Hernández-Laguna, Alfonso, Sainz-Díaz, Claro Ignacio

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 81 KB

english, 2014

45

Nacre: A Unique Biomaterial Patterned by Liquid Crystals

Checa, Antonio Gerardo, Cartwright, Julyan H.E., Escribano, Bruno, Sáinz-Díaz, Ignacio

Journal:

MRS Proceedings

Year:

2008

Language:

english

File:

PDF, 1.50 MB

english, 2008

46

Microstructures in the Formation of Chemical Gardens

Sainz-Diaz, C. Ignacio, Escribano, Bruno, Cartwright, Julyan

Journal:

MRS Proceedings

Year:

2008

Language:

english

File:

PDF, 2.03 MB

english, 2008

47

Modeling the Adsorption of Oxalate onto Montmorillonite

Ramos, M. Elena, Emiroglu, Caglayan, García, David, Sainz-Díaz, C. Ignacio, Huertas, F. Javier

Journal:

Year:

2015

Language:

english

File:

PDF, 3.17 MB

english, 2015

48

Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites

Sainz-Díaz, C. Ignacio, Palin, Erika J., Dove, Martin T., Hernández-Laguna, Alfonso

Journal:

American Mineralogist

Year:

2003

Language:

english

File:

PDF, 1.16 MB

english, 2003

49

Crystallography and Textural Aspects of Crossed Lamellar Layers in Arcidae (Bivalvia, Mollusca) Shells

Almagro, Ío, Drzymała, Piotr, Rodríguez-Navarro, Alejandro B., Sainz-Díaz, C. Ignacio, Willinger, Marc G., Bonarski, Jan, Checa, Antonio G.

Journal:

Key Engineering Materials

Year:

2016

Language:

english

File:

PDF, 809 KB

english, 2016

50

Isomorphous cation substitution in dioctahedral phyllosilicates by means of ab initio quantum mechanical calculations on clusters

Timón, Vicente, Sainz-Díaz, C. Ignacio, Botella, Vicente, Hernández-Laguna, Alfonso

Journal:

American Mineralogist

Year:

2003

Language:

english

File:

PDF, 909 KB

english, 2003