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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

Année:

2013

Langue:

english

Fichier:

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

Année:

2012

Langue:

english

Fichier:

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

Année:

2011

Langue:

english

Fichier:

PDF, 319 KB

english, 2011

4

Low-Temperature Preparation of Ag-Doped ZnO Nanowire Arrays, DFT Study, and Application to Light-Emitting Diode

Pauporté, Thierry, Lupan, Oleg, Zhang, Jie, Tugsuz, Tugba, Ciofini, Ilaria, Labat, Frédéric, Viana, Bruno

Journal:

ACS Applied Materials & Interfaces

Année:

2015

Langue:

english

Fichier:

PDF, 6.91 MB

english, 2015

5

Towards the modeling of quantum-dot sensitized solar cells: from structural and vibrational features to electron injection through lattice-mismatched interfaces

Szemjonov, Alexandra, Pauporté, Thierry, Ithurria, Sandrine, Pedetti, Silvia, Lequeux, Nicolas, Dubertret, Benoit, Ciofini, Ilaria, Labat, Frédéric

Journal:

Journal of Materials Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2016

6

A new method to estimate aquatic invertebrate diversity in French shallow lakes and ponds

Labat, Frédéric

Journal:

Ecological Indicators

Année:

2017

Langue:

english

Fichier:

PDF, 446 KB

english, 2017

7

Functionalized Pd/ZnO Nanowires for Nanosensors

Lupan, Oleg, Postica, Vasile, Adelung, Rainer, Labat, Frédéric, Ciofini, Ilaria, Schürmann, Ulrich, Kienle, Lorenz, Chow, Lee, Viana, Bruno, Pauporté, Thierry

Journal:

physica status solidi (RRL) - Rapid Research Letters

Année:

2017

Langue:

english

Fichier:

PDF, 3.34 MB

english, 2017

8

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

Année:

2017

Langue:

english

Fichier:

PDF, 901 KB

english, 2017

9

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

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

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 154 KB

english, 2006

10

Vacuum-free, cost-effective, developing-country-material-available solar cell encapsulation

Frédéric Dross, Ariane Labat, Mauro Antonio Perez Lopez, Marco Antonio Perez Lopez, Rudolfo Raudez, Anna Bruce, Susan Kinne, Richard Komp

Journal:

Solar Energy Materials and Solar Cells

Année:

2006

Langue:

english

Fichier:

PDF, 409 KB

english, 2006

11

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

Année:

2009

Langue:

english

Fichier:

PDF, 639 KB

english, 2009

12

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

Année:

2012

Langue:

english

Fichier:

PDF, 3.16 MB

english, 2012

13

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

Année:

2006

Langue:

english

Fichier:

PDF, 240 KB

english, 2006

14

Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation

Tangui Le Bahers, Thierry Pauporté, Fabrice Odobel, Frédéric Labat, Ilaria Ciofini

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2012

15

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)

Année:

2012

Langue:

english

Fichier:

PDF, 864 KB

english, 2012

16

Urinary arsenic concentrations and speciation in residents living in an area with naturally contaminated soils

Clémence Fillol, Frédéric Dor, Laurence Labat, Patricia Boltz, Jérôme Le Bouard, Karine Mantey, Christian Mannschott, Emmanuel Puskarczyk, Frédérique Viller, Isabelle Momas, Nathalie Seta

Journal:

Science of The Total Environment

Année:

2010

Langue:

english

Fichier:

PDF, 225 KB

english, 2010

17

First records, pathways and distributions of four new Ponto-Caspian amphipods in France

Frédéric Labat, Christophe Piscart, Bruno Fontan

Journal:

Limnologica - Ecology and Management of Inland Waters

Année:

2011

Langue:

english

Fichier:

PDF, 819 KB

english, 2011

18

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

Année:

2008

Langue:

english

Fichier:

PDF, 290 KB

english, 2008

19

Process, structure and texture of extruded whole wheat

Robin, Frédéric, Dubois, Cédric, Pineau, Nicolas, Labat, Emilie, Théoduloz, Christine, Curti, Delphine

Journal:

Journal of Cereal Science

Année:

2012

Langue:

english

Fichier:

PDF, 726 KB

english, 2012

20

Environmental exposure to arsenic of a French population

Clémence Fillol, Frédéric Dor, Laurence Labat, Nathalie Seta

Journal:

Toxicology Letters

Année:

2009

Langue:

english

Fichier:

PDF, 90 KB

english, 2009

21

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

Année:

2012

Langue:

english

Fichier:

PDF, 590 KB

english, 2012

22

Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study

Le Bahers, Tangui, Labat, Frédéric, Pauporté, Thierry, Ciofini, Ilaria

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.91 MB

english, 2010

23

Assessing modern GGA functionals for solids

Frédéric Labat, Eric Brémond, Pietro Cortona, Carlo Adamo

Journal:

Journal of Molecular Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 186 KB

english, 2013

24

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

Labat, Frédéric, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Année:

2007

Langue:

english

Fichier:

PDF, 318 KB

english, 2007

25

Arsenic urinary concentrations in children living in a naturally arsenic contaminated area

Fillol, Clémence, Dor, Frédéric, Denys, Sébastien, Tack, Karine, Labat, Laurence, Seta, Nathalie

Journal:

Journal of Exposure Science and Environmental Epidemiology

Année:

2013

Langue:

english

Fichier:

PDF, 259 KB

english, 2013

26

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

Année:

2014

Langue:

english

Fichier:

PDF, 2.72 MB

english, 2014

27

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

Année:

2008

Langue:

english

Fichier:

PDF, 535 KB

english, 2008

28

Investigation of the bulk and surface properties of CdSe: insights from theory

Szemjonov, Alexandra, Pauporté, Thierry, Ciofini, Ilaria, Labat, Frédéric

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2014

29

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

Année:

2007

Langue:

english

Fichier:

PDF, 103 KB

english, 2007

30

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

Année:

2015

Langue:

english

Fichier:

PDF, 775 KB

english, 2015

31

Adsorption of cyanodiacetylene on ice: a periodic approach

Labat, Frédéric, Pouchan, Claude

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2009

32

Electronic properties of PbX 3 CH 3 NH 3 (X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications

Melissen, Sigismund Teunis Alexander George, Labat, Frédéric, Sautet, Philippe, Le Bahers, Tangui

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 4.51 MB

english, 2015

33

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

Année:

2014

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2014

34

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

Année:

2014

Langue:

english

Fichier:

PDF, 2.67 MB

english, 2014

35

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:

Année:

2015

Langue:

english

Fichier:

PDF, 1019 KB

english, 2015

36

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

Année:

2014

Langue:

english

Fichier:

PDF, 259 KB

english, 2014

37

Role of smooth muscle cell mineralocorticoid receptor in vascular tone

Tarjus, Antoine, Belozertseva, Ekaterina, Louis, Huguette, El Moghrabi, Soumaya, Labat, Carlos, Lacolley, Patrick, Jaisser, Frédéric, Galmiche, Guillaume

Journal:

Pflügers Archiv European Journal of Physiology

Année:

2015

Langue:

english

Fichier:

PDF, 931 KB

english, 2015

38

SPIE Proceedings [SPIE Second International Symposium on Fluctuations and Noise - Maspalomas, Gran Canaria Island, Spain (Tuesday 25 May 2004)] Noise in Devices and Circuits II - Bias dependence of LF drain and gate noise in GaN HEMTs

Malbert, Nathalie, Labat, Nathalie, Curutchet, Arnaud, Verdier, Frederic, Touboul, Andre, Danneville, Francois, Bonani, Fabrizio, Deen, M. Jamal, Levinshtein, Michael E.

Année:

2004

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2004

39

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

Année:

2015

Langue:

english

Fichier:

PDF, 786 KB

english, 2015

40

Dopant Clusterization and Oxygen Coordination in Ta-Doped Bismuth Oxide: A Structural and Computational Insight into the Mechanism of Anion Conduction

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

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2015

41

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

Année:

2016

Langue:

english

Fichier:

PDF, 8.34 MB

english, 2016

42

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)

Année:

2016

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2016

43

Molecular dynamics simulations of a lithium/sodium carbonate mixture

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

Journal:

Journal of Molecular Modeling

Année:

2016

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2016

44

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)

Année:

2016

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2016

45

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)

Année:

2016

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2016

46

Experimental study of the uncertainty of the intrasubstrate variability on two French index metrics based on macroinvertebrates

Wiederkehr, Juliane, Grac, Corinne, Fontan, Bruno, Labat, Frédéric, Le Ber, Florence, Trémolières, Michèle

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2016

47

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

Année:

2016

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2016

48

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

Année:

2016

Langue:

english

Fichier:

PDF, 2.54 MB

english, 2016

49

Regionalization of rainfall over the Peruvian Pacific slope and coast

Rau, Pedro, Bourrel, Luc, Labat, David, Melo, Pablo, Dewitte, Boris, Frappart, Frédéric, Lavado, Waldo, Felipe, Oscar

Journal:

International Journal of Climatology

Année:

2016

Langue:

english

Fichier:

PDF, 5.88 MB

english, 2016

50

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

Année:

2016

Langue:

english

Fichier:

PDF, 824 KB

english, 2016