Granadino-Roldan, J. M.: search on Z-Library

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1

Kinetic and mechanistic study of the atmospheric reaction of MBO331 with Cl atoms

Rodríguez, Diana, Rodríguez, Ana, Garzón, Andrés, Granadino-Roldán, José M., Soto, Amparo, Aranda, Alfonso, Notario, Alberto

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

2

Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research

Gregorio García, Amparo Navarro, José Manuel Granadino-Roldán, Andrés Garzón, Tomás Peña Ruiz, Maria Paz Fernández-Liencres, Manuel Melguizo, Antonio Peñas, Gábor Pongor, János Eőri, Manuel Fernández-

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.66 MB

english, 2010

3

A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units

Navarro, Amparo, Fernández-Liencres, M. Paz, García, Gregorio, Granadino-Roldán, José M., Fernández-Gómez, Manuel

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

4

Theoretical Approach to the Study of Thiophene-Based Discotic Systems As Organic Semiconductors

García, Gregorio, Moral, Mónica, Granadino-Roldán, José M., Garzón, Andrés, Navarro, Amparo, Fernández-Gómez, Manuel

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 367 KB

english, 2013

5

Molecular conductivity switching of two benzene rings under electric field

Vergniory, M. G., Granadino-Roldan, J. M., Garcia-Lekue, A., Wang, Lin-Wang

Journal:

Applied Physics Letters

Year:

2010

Language:

english

File:

PDF, 502 KB

english, 2010

6

A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics

García, Gregorio, Granadino-Roldán, José M., Hernández-Laguna, Alfonso, Garzón, Andrés, Fernández-Gómez, Manuel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

7

Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study

Granadino-Roldán, José M., Garzón, Andrés, Moral, Mónica, García, Gregorio, Peña-Ruiz, Tomás, Paz Fernández-Liencres, M., Navarro, Amparo, Fernández-Gómez, Manuel

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 552 KB

english, 2014

8

DFT Study of the Ambipolar Character of Polymers on the Basis of s-Tetrazine and Aryl Rings

Moral, Mónica, Garzón, Andrés, García, Gregorio, Granadino-Roldán, José M., Fernández-Gómez, Manuel

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

9

The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole

Granadino-Roldán, J.M., Vukmirović, Nenad, Fernández-Gómez, M., Wang, Lin-Wang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

10

A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

Granadino-Roldán, José M, Garzón, Andrés, Gomez-Gutierrez, Patricia, Pasamontes-Funez, Ignacio, Santos Tomas, Maria, Rubio-Martinez, Jaime

Journal:

Future Medicinal Chemistry

Year:

2018

Language:

english

File:

PDF, 2.75 MB

english, 2018

11

Bis(arylene-ethynylene)- s -tetrazines: A Promising Family of n -Type Organic Semiconductors?

Moral, Mónica, Garzón, Andrés, Olivier, Yoann, Muccioli, Luca, Sancho-García, Juan Carlos, Granadino-Roldán, José M., Fernández-Gómez, Manuel

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.18 MB

english, 2015

12

Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

Mónica Moral, José Manuel Granadino-Roldán, Andrés Garzón, Gregorio García, Manuel Fernández-Gómez

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 949 KB

english, 2011

13

A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes

Amparo Navarro, M. Paz Fernández-Liencres, Tomás Peña-Ruiz, José Manuel Granadino-Roldán, Manuel Fernández-Gómez, Gustavo Domínguez-Espinosa, María J. Sanchís

Journal:

Year:

2009

Language:

english

File:

PDF, 680 KB

english, 2009

14

Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

Vila-Julià, Guillem, Granadino-Roldan, Jose Manuel, Perez, Juan Jesus, Rubio Martinez, Jaime

Journal:

Journal of Chemical Information and Modeling

Year:

2020

Language:

english

File:

PDF, 2.53 MB

english, 2020

15

Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach

Navarro, Amparo, Fernández-Liencres, M. Paz, Peña-Ruiz, Tomás, García, Gregorio, Granadino-Roldán, José M., Fernández-Gómez, Manuel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.49 MB

english, 2016

16

Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight

Gregorio García, Mónica Moral, Andrés Garzón, José M. Granadino-Roldán, Amparo Navarro, Manuel Fernández-Gómez

Journal:

Organic Electronics

Year:

2012

Language:

english

File:

PDF, 572 KB

english, 2012

17

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Mónica Moral, Gregorio García, Antonio Peñas, Andrés Garzón, José M. Granadino-Roldán, Manuel Melguizo, Manuel Fernández-Gómez

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.28 MB

english, 2012

18

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

Granadino-Roldán, José M., Mey, Antonia S. J. S., Pérez González, Juan J., Bosisio, Stefano, Rubio-Martinez, Jaime, Michel, Julien, Soares, Claudio M.

Journal:

Year:

2019

Language:

english

File:

PDF, 2.39 MB

english, 2019

19

Protein–protein recognition as a first step towards the inhibition of XIAP and Survivin anti-apoptotic proteins

Cristian Obiol-Pardo, Jose Manuel Granadino-Roldán, Jaime Rubio-Martinez

Journal:

Journal of Molecular Recognition

Year:

2008

Language:

english

File:

PDF, 841 KB

english, 2008

20

Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

Fernandez-Liencres, M. Paz, Peña-Ruiz, Tomas, Granadino-Roldan, Jose Manuel, Moral, Mónica, Valenzuela-Pereira, Ana, Garzón-Ruiz, Andrés, Navarro, Amparo

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.11 MB

english, 2018

21

DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

Moral, Mónica, García, Gregorio, Garzón, Andrés, Granadino-Roldán, José M., Fernández-Gómez, Manuel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.55 MB

english, 2016

22

The molecular structure and vibrational spectrum of 4-chlorostyrene

J.M. Granadino-Roldán, M. Fernández-Gómez, A. Navarro, U.A. Jayasooriya, R.G. Mosteo, R.M. Escribano

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 354 KB

english, 2006

23

The Role of Linear Alkyl and Alkoxy Side Chains in the Modulation of the Structure and Electrical Properties of Bithiophene:a Theoretical Study

Garcia, Gregorio, Garzón, Andrés, Granadino-Roldán, José M., Moral, Mónica, Fernández-Liencres, M. Paz, Navarro, Amparo, Fernández-Gómez, Manuel

Journal:

Australian Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 307 KB

english, 2010

24

The vibrational analysis of styrene, revisited

J.M. Granadino-Roldán, M. Fernández-Gómez, A. Navarro

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 112 KB

english, 2003

25

New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene

María Eugenia Tuttolomondo, Amparo Navarro, Tomás Peña, María Paz Fernández-Liencres, José Manuel Granadino-Roldán, Stewart F. Parker, Manuel Fernández-Gómez

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 670 KB

english, 2009

26

Inspecting the electronic architecture and semiconducting properties of a rosette-like supramolecular columnar liquid crystal

Feringán, Beatriz, Folcia, César L., Termine, Roberto, Golemme, Attilio, Granadino-Roldán, José M., Navarro, Amparo, Serrano, José Luis, Giménez, Raquel, Sierra, Teresa

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

27

Molecular dynamics analysis of the interaction between the human BCL6 BTB domain and its SMRT, NcoR and BCOR corepressors: The quest for a consensus dynamic pharmacophore

Granadino-Roldán, J.M., Obiol-Pardo, C., Pinto, M., Garzón, A., Rubio-Martínez, J.

Journal:

Journal of Molecular Graphics and Modelling

Year:

2014

Language:

english

File:

PDF, 1.29 MB

english, 2014

28

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

Granadino-Roldán, José M., Mey, Antonia S. J. S., Pérez González, Juan J., Bosisio, Stefano, Rubio-Martinez, Jaime, Michel, Julien, Soares, Claudio M.

Journal:

Year:

2019

File:

PDF, 2.39 MB

2019

29

The molecular force field of 4-fluorostyrene: an insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculationsElectronic supplementary information (ESI) available: Structural parameters, frequences and force constants of 4-fluorostyrene (4 tables); observed and calculated IR spectra and INS spectra (6 figures). See http://www.rsc.org/suppdata/cp/b2/b212620f/

Granadino-Roldán, J. M., Fernández-Gómez, M., Navarro, A., Jayasooriya, U. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 183 KB

english, 2003

30

Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study

Fernández-Sainz, Jesús, Pacheco-Liñán, Pedro J., Granadino-Roldán, José M., Bravo, Iván, Garzón, Andrés, Rubio-Martínez, Jaime, Albaladejo, José

Journal:

Journal of Photochemistry and Photobiology B: Biology

Year:

2017

Language:

english

File:

PDF, 2.04 MB

english, 2017

31

A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals

Guardia, Juan J., Moral, Mónica, Granadino-Roldán, José M., Garzón, Andrés

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 655 KB

english, 2015

32

Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)- s -tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

Moral, Mónica, García, Gregorio, Garzón, Andrés, Granadino-Roldán, José M., Fox, Mark A., Yufit, Dmitry S., Peñas, Antonio, Melguizo, Manuel, Fernández-Gómez, Manuel

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

33

Toward understanding calmodulin plasticity by molecular dynamics

Garrido, Eduardo, Jaumot, Montserrat, Agell, Neus, Granadino-Roldán, José M, Rubio-Martinez, Jaime

Journal:

Future Medicinal Chemistry

Year:

2019

Language:

english

File:

PDF, 6.69 MB

english, 2019

34

Predicting binding energies of CDK6 inhibitors in thehit-to-leadprocess

Laura Delgado-Soler, Javier Ariñez-Soriano, José M. Granadino-Roldán, Jaime Rubio-Martinez

Journal:

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

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

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