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	1.	Adsorption of cyanodiacetylene on ice: a periodic approach. [electronic resource] by Labat, Frédéric Pouchan, Claude Producer: 20091217 In: Physical chemistry chemical physics : PCCP vol. 11 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	2.	Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces. [electronic resource] by Vassetti, Dario Civalleri, Bartolomeo Labat, Frédéric Publication details: Journal of computational chemistry Jun 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	3.	Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces. [electronic resource] by Labat, Frédéric Civalleri, Bartolomeo Dovesi, Roberto Producer: 20181113 In: Journal of chemical theory and computation vol. 14 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	4.	Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation. [electronic resource] by Labat, Frédéric Baranek, Philippe Adamo, Carlo Producer: 20151202 In: Journal of chemical theory and computation vol. 4 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	5.	Modeling ZnO phases using a periodic approach: from bulk to surface and beyond. [electronic resource] by Labat, Frédéric Ciofini, Ilaria Adamo, Carlo Producer: 20091029 In: The Journal of chemical physics vol. 131 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	6.	Theoretical insights on the electronic properties of eosin Y, an organic dye for photovoltaic applications. [electronic resource] by Hazebroucq, Sandrine Labat, Frédéric Lincot, Daniel Adamo, Carlo Producer: 20080923 In: The journal of physical chemistry. A vol. 112 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	7.	Investigation of the bulk and surface properties of CdSe: insights from theory. [electronic resource] by Szemjonov, Alexandra Pauporté, Thierry Ciofini, Ilaria Labat, Frédéric Producer: 20150521 In: Physical chemistry chemical physics : PCCP vol. 16 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	8.	Assessing modern GGA functionals for solids. [electronic resource] by Labat, Frédéric Brémond, Eric Cortona, Pietro Adamo, Carlo Producer: 20140213 In: Journal of molecular modeling vol. 19 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	9.	Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure. [electronic resource] by Wilbraham, Liam Adamo, Carlo Labat, Frédéric Ciofini, Ilaria Producer: 20180129 In: Journal of chemical theory and computation vol. 12 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	10.	Molecular dynamics simulations of a lithium/sodium carbonate mixture. [electronic resource] by Ottochian, Alistar Ricca, Chiara Labat, Frederic Adamo, Carlo Producer: 20160627 In: Journal of molecular modeling vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	11.	Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study. [electronic resource] by Le Bahers, Tangui Labat, Frédéric Pauporté, Thierry Ciofini, Ilaria Producer: 20110207 In: Physical chemistry chemical physics : PCCP vol. 12 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	12.	First-principles modeling of dye-sensitized solar cells: challenges and perspectives. [electronic resource] by Labat, Frédéric Le Bahers, Tangui Ciofini, Ilaria Adamo, Carlo Producer: 20130307 In: Accounts of chemical research vol. 45 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13.	Role of nonlocal exchange in molecular crystals: the case of two proton-ordered phases of ice. [electronic resource] by Labat, Frédéric Pouchan, Claude Adamo, Carlo Scuseria, Gustavo E Producer: 20150624 In: Journal of computational chemistry vol. 32 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	14.	Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals. [electronic resource] by Labat, Frédéric Baranek, Philippe Domain, Christophe Minot, Christian Adamo, Carlo Producer: 20070627 In: The Journal of chemical physics vol. 126 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	15.	Anchoring groups for dyes in p-DSSC application: insights from DFT. [electronic resource] by Wykes, Michael Odobel, Fabrice Adamo, Carlo Ciofini, Ilaria Labat, Frédéric Producer: 20180126 In: Journal of molecular modeling vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	16.	A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs. [electronic resource] by Ricca, Chiara Ringuedé, Armelle Cassir, Michel Adamo, Carlo Labat, Frederic Producer: 20150701 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	17.	Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells. [electronic resource] by Zhu, Tao Su, Jun Labat, Frédéric Ciofini, Ilaria Pauporté, Thierry Producer: 20200113 In: ACS applied materials & interfaces vol. 12 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	18.	Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters. [electronic resource] by Prestianni, Antonio Martorana, Antonino Labat, Frédéric Ciofini, Ilaria Adamo, Carlo Producer: 20070723 In: The journal of physical chemistry. B vol. 110 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	19.	Theoretical analysis of the electronic properties of N3 derivatives. [electronic resource] by Rekhis, Maamar Labat, Frédéric Ouamerali, Ourida Ciofini, Ilaria Adamo, Carlo Producer: 20080327 In: The journal of physical chemistry. A vol. 111 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	20.	Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. [electronic resource] by Su, Jun Zhu, Tao Pauporté, Thierry Ciofini, Ilaria Labat, Frédéric Publication details: Journal of computational chemistry Jul 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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Your search returned 36 results.