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1

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

Le Bahers, Tangui, Pauporté, Thierry, Lainé, Philippe P., Labat, Frédéric, Adamo, Carlo, Ciofini, Ilaria

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 350 KB

english, 2013

2

Modeling basic components of solid oxide fuel cells using density functional theory: Bulk and surface properties of CeO2

Thomas Désaunay, Armelle Ringuedé, Michel Cassir, Frédéric Labat, Carlo Adamo

Journal:

Surface Science

Year:

2012

Language:

english

File:

PDF, 759 KB

english, 2012

3

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

Frédéric Labat, Claude Pouchan, Carlo Adamo, Gustavo E. Scuseria

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 319 KB

english, 2011

4

Structure of genipin in solution: a combined experimental and theoretical study

Di Tommaso, Stefania, David, Priscilla, Picolet, Karine, Gabant, Marion, David, Hervé, Morançais, Jean-Luc, Gomar, Jérôme, Leroy, Frédéric, Adamo, Carlo

Journal:

Year:

2013

Language:

english

File:

PDF, 626 KB

english, 2013

5

B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

Ricca, Chiara, Labat, Frédéric, Zavala, Claudia, Russo, Nino, Adamo, Carlo, Merino, Gabriel, Sicilia, Emilia

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 901 KB

english, 2017

6

Spectral properties of bipyridyl ligands by time-dependent density functional theory

Frédéric Labat, Philippe P. Lainé, Ilaria Ciofini, Carlo Adamo

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 154 KB

english, 2006

7

A DFT investigation of CO oxidation over neutral and cationic gold clusters

Antonio Prestianni, Antonino Martorana, Frédéric Labat, Ilaria Ciofini, Carlo Adamo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 639 KB

english, 2009

8

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

Labat, Frédéric, Le Bahers, Tangui, Ciofini, Ilaria, Adamo, Carlo

Journal:

Accounts of Chemical Research

Year:

2012

Language:

english

File:

PDF, 3.16 MB

english, 2012

9

Theoretical Insights on O2 and CO Adsorption on Neutral and Positively Charged Gold Clusters

Prestianni, Antonio, Martorana, Antonino, Labat, Frédéric, Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 240 KB

english, 2006

10

Adsorption of successive layers of H2molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals

Géraldine Cilpa, Jonathan Colin, Frédéric Labat, Carlo Adamo, Gilberte Chambaud

Journal:

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

Year:

2012

Language:

english

File:

PDF, 864 KB

english, 2012

11

Parasitic manipulation: where are we and where should we go?

Frédéric Thomas, Shelley Adamo, Janice Moore

Journal:

Behavioural Processes

Year:

2005

Language:

english

File:

PDF, 155 KB

english, 2005

12

Manipulation: expansion of the paradigm

Janice Moore, Shelley Adamo, Frédéric Thomas

Journal:

Behavioural Processes

Year:

2005

Language:

english

File:

PDF, 69 KB

english, 2005

13

Structural and Electronic Properties of Selected Rutile and Anatase TiO 2 Surfaces: An ab Initio Investigation

Labat, Frédéric, Baranek, Philippe, Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 290 KB

english, 2008

14

Revisiting the importance of dye binding mode in dye-sensitized solar cells: a periodic viewpoint

Labat, Frédéric, Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Materials Chemistry

Year:

2012

Language:

english

File:

PDF, 590 KB

english, 2012

15

Assessing modern GGA functionals for solids

Frédéric Labat, Eric Brémond, Pietro Cortona, Carlo Adamo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 186 KB

english, 2013

16

Bi-isonicotinic Acid on Anatase (101): Insights from Theory

Labat, Frédéric, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 318 KB

english, 2007

17

From iridoids to dyes: a theoretical study on genipin reactivity

Di Tommaso, Stefania, David, Hervé, Gomar, Jérôme, Leroy, Frédéric, Adamo, Carlo

Journal:

Year:

2014

Language:

english

File:

PDF, 902 KB

english, 2014

18

Oxidation of Ethylbenzene to Acetophenone with N-Doped Graphene: Insight from Theory

Ricca, Chiara, Labat, Frédéric, Russo, Nino, Adamo, Carlo, Sicilia, Emilia

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.72 MB

english, 2014

19

CO Oxidation on Cationic Gold Clusters: A Theoretical Study

Prestianni, Antonio, Martorana, Antonino, Ciofini, Ilaria, Labat, Frédéric, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 535 KB

english, 2008

20

Theoretical Analysis of the Electronic Properties of N3 Derivatives

Rekhis, Maamar, Labat, Frédéric, Ouamerali, Ourida, Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 103 KB

english, 2007

21

A comprehensive DFT investigation of bulk and low-index surfaces of ZrO 2 polymorphs

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frederic

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 775 KB

english, 2015

22

Toward tailorable surfaces: A combined theoretical and experimental study of lanthanum niobate layered perovskites

Di Tommaso, Stefania, Giannici, Francesco, Mossuto Marculescu, Adriana, Martorana, Antonino, Adamo, Carlo, Labat, Frédèric

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

23

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

Presti, Davide, Labat, Fréderic, Pedone, Alfonso, Frisch, Michael J., Hratchian, Hrant P., Ciofini, Ilaria, Menziani, Maria Cristina, Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.67 MB

english, 2014

24

Revealing the properties of the cubic ZrO 2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y 2 O 3

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

Year:

2015

Language:

english

File:

PDF, 1019 KB

english, 2015

25

Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study

Brémond, Éric, Ciofini, Ilaria, Labat, Frédéric, Ricci, Gino, Adamo, Carlo

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 259 KB

english, 2014

26

S100B protein concentration measurement according to two different immunoassays

Feriel, Joffrey, Adamo, Fréderic, Monneret, Denis, Trehel-Tursis, Virginie, Favard, Séverine, Tsé, Chantal, Puybasset, Louis, Bonnefont-Rousselot, Dominique, Imbert-Bismut, Françoise

Journal:

Clinical Chemistry and Laboratory Medicine

Year:

2015

Language:

english

File:

PDF, 264 KB

english, 2015

27

Theoretical Investigation of Hole Transporter Materials for Energy Devices

Alberga, Domenico, Mangiatordi, Giuseppe Felice, Labat, Frédéric, Ciofini, Ilaria, Nicolotti, Orazio, Lattanzi, Gianluca, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 786 KB

english, 2015

28

Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface reconstruction from ab-initio calculations

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

Surface Science

Year:

2016

Language:

english

File:

PDF, 8.34 MB

english, 2016

29

Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study

Xerri, Bertrand, Labat, Frédéric, Guo, Kunpeng, Yang, Shihe, Adamo, Carlo

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

30

Molecular dynamics simulations of a lithium/sodium carbonate mixture

Ottochian, Alistar, Ricca, Chiara, Labat, Frederic, Adamo, Carlo

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.10 MB

english, 2016

31

Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods

Gaspari, Roberto, Labat, Frédéric, Manna, Liberato, Adamo, Carlo, Cavalli, Andrea

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

32

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Presti, Davide, Pedone, Alfonso, Ciofini, Ilaria, Labat, Frédéric, Menziani, Maria Cristina, Adamo, Carlo

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.40 MB

english, 2016

33

Electrostatic embedding to model the impact of environment on photophysical properties of molecular crystals: a self consistent charge adjustment procedure

Wilbraham, Liam, Adamo, Carlo, Labat, Frédéric, Ciofini, Ilaria

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

34

Defect Formation and Diffusion on the (001) Surface of LiKCO 3 for Fuel Cell Applications: Insight from Hybrid DFT

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Ottochian, Alistar, Adamo, Carlo, Labat, Frédéric

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.54 MB

english, 2016

35

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach

Presti, Davide, Labat, Frédéric, Pedone, Alfonso, Frisch, Michael J., Hratchian, Hrant P., Ciofini, Ilaria, Cristina Menziani, Maria, Adamo, Carlo

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 824 KB

english, 2016

36

SPIE Proceedings [SPIE Optics East 2006 - Boston, MA (Sunday 1 October 2006)] Wavelet Applications in Industrial Processing IV - Strategies for improving the interpretability of Bayesian networks using Markovian time models and genetic algorithms

de Santana, Ádamo L., Truchetet, Frédéric, Laligant, Olivier, Rocha, Cláudio A., Francês, Carlos R., Carvalho, Solon V., Vijaykumar, Nandamudi L., Costa, João C. W. A.

Year:

2006

Language:

english

File:

PDF, 263 KB

english, 2006

37

SPIE Proceedings [SPIE Optics East 2006 - Boston, MA (Sunday 1 October 2006)] Wavelet Applications in Industrial Processing IV - Decision support in power systems based on load forecasting models and influence analysis of climatic and socio-economic factors

Rocha, Cláudio A., Truchetet, Frédéric, Laligant, Olivier, de Santana, Ádamo L., Francês, Carlos R., Bezerra, Ubiratan, Tupiassú, Armando, Gato, Vanja, Rego, Liviane, Costa, João

Year:

2006

Language:

english

File:

PDF, 251 KB

english, 2006

38

SPIE Proceedings [SPIE Optics East 2007 - Boston, MA (Sunday 9 September 2007)] Wavelet Applications in Industrial Processing V - Performance evaluation of load forecasting models for energy purchase of power suppliers in the Amazonian region

Conde, Guilherme, Truchetet, Frédéric, Laligant, Olivier, de Santana, Ádamo L., L. Francês, Carlos Renato, Rocha, Claudio A., Rego, Liviane, Cardoso, Diego L., Costa, João W., Gato, Vanja

Year:

2007

Language:

english

File:

PDF, 270 KB

english, 2007

39

Modeling composite electrolytes for low-temperature solid oxide fuel cells application: structural, vibrational and electronic features of carbonate-oxide interfaces

Ricca, Chiara, Grishin, Andrey, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Fréderic

Journal:

Journal of Materials Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

40

Correction: Modeling composite electrolytes for low-temperature solid oxide fuel cell application: structural, vibrational and electronic features of carbonate–oxide interfaces

Ricca, Chiara, Grishin, Andrey, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

Journal of Materials Chemistry A

Year:

2016

Language:

english

File:

PDF, 146 KB

english, 2016

41

Anchoring groups for dyes inp-DSSC application: insights from DFT

Wykes, Michael, Odobel, Fabrice, Adamo, Carlo, Ciofini, Ilaria, Labat, Frédéric

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.09 MB

english, 2016

42

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Presti, Davide, Wilbraham, Liam, Targa, Cecilia, Labat, Frédéric, Pedone, Alfonso, Menziani, Maria Cristina, Ciofini, Ilaria, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 645 KB

english, 2017

43

Theoretical approaches for predicting the color of rigid dyes in solution

Di Tommaso, Stefania, Bousquet, Diane, Moulin, Delphine, Baltenneck, Frédéric, Riva, Priscilla, David, Hervé, Fadli, Aziz, Gomar, Jérôme, Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 751 KB

english, 2017

44

Defect interaction and local structural distortions in Mg-doped LaGaO 3 : A combined experimental and theoretical study

Gambino, Marianna, Di Tommaso, Stefania, Giannici, Francesco, Longo, Alessandro, Adamo, Carlo, Labat, Frédéric, Martorana, Antonino

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 18.05 MB

english, 2017

45

Conduction Mechanisms in Oxide-Carbonate Electrolytes for SOFC: Highlighting the Role of the Interface From First-Principles Modelling

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 8.01 MB

english, 2018

46

On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experimental and Theoretical Investigation

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 909 KB

english, 2019

47

On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experimental and Theoretical Investigation

Ricca, Chiara, Ringuedé, Armelle, Cassir, Michel, Adamo, Carlo, Labat, Frédéric

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 909 KB

2019

48

Theoretical insights into inorganic-organic intercalation products of the layered perovskite HLaNb 2 O 7 : perspectives for hybrid proton conductors

Di Tommaso, Stefania, Giannici, Francesco, Mossuto Marculescu, Adriana, Chiara, Alessandro, Tealdi, Cristina, Martorana, Antonino, Labat, Frédéric, Adamo, Carlo

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.10 MB

english, 2019

49

H2 Dissociation and Water Evolution on Silver-Decorated CeO2(111): a Hybrid Density Functional Theory Investigation

Brugnoli, Luca, Pedone, Alfonso, Menziani, Maria Cristina, Adamo, Carlo, Labat, Frédéric

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 1.61 MB

english, 2019

50

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

Muniz-Miranda, Francesco, Minei, Pierpaolo, Contiero, Luca, Labat, Frédéric, Ciofini, Ilaria, Adamo, Carlo, Bellina, Fabio, Pucci, Andrea

Journal:

Year:

2019

File:

PDF, 5.57 MB

2019