Publications by authors named "Frederic Labat"

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From local to cumulative: How barriers and reservoirs affect river macroinvertebrate traits.
Frédéric Labat

Sci Total Environ· December 2025

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Testing the Optimal Foraging Theory in a Generalist Feeder: The Case of Reintroduced European Pond Turtles and Its Impact on Macroinvertebrates Communities.
Albin Meyer, Corinne Grac, Frédéric Labat, Johannes Meka, Karina A E van der Zon

Ecol Evol· August 2025

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Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling.
Lana Bonnant, Alessandro Bonardi, Alistar Ottochian, Anoura Mamadou, Rachael Everlyn Njeri Njogu, Frédéric Labat

Phys Chem Chem Phys· July 2025

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Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study.
Nissrine Al Assaad, Alain Chamayou, Rachel Calvet, Manuel Pedrón, Ilaria Ciofini, Frédéric Labat

Phys Chem Chem Phys· April 2025

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Preface of Carlo Adamo's virtual special issue.
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti

J Comput Chem· September 2024

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Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective.
Michele Turelli, Ilaria Ciofini, Qinfan Wang, Alistar Ottochian, Frédéric Labat

Phys Chem Chem Phys· July 2023

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Modeling stoichiometric and oxygen defective TiO anatase bulk and (101) surface: structural and electronic properties from hybrid DFT.
Zihan Wang, Frédéric Labat

J Mol Model· May 2023

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Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach.
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frédéric Labat

J Comput Chem· November 2022

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Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model.
Dario Vassetti, Frédéric Labat

J Comput Chem· July 2022

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Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces.
Dario Vassetti, Ismail Can Oǧuz, Frédéric Labat

J Chem Theory Comput· October 2021

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Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.
Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini

J Comput Chem· June 2021

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Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat

J Comput Chem· July 2020

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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.
Dario Vassetti, Bartolomeo Civalleri, Frédéric Labat

J Comput Chem· June 2020

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Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells.
Tao Zhu, Jun Su, Frédéric Labat, Ilaria Ciofini, Thierry Pauporté

ACS Appl Mater Interfaces· January 2020

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Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study.
Francesco Muniz-Miranda, Pierpaolo Minei, Luca Contiero, Frédéric Labat, Ilaria Ciofini

ACS Omega· December 2019

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Low-Temperature Solution Synthesis of Au-Modified ZnO Nanowires for Highly Efficient Hydrogen Nanosensors.
Oleg Lupan, Vasile Postica, Niklas Wolff, Jun Su, Frédéric Labat

ACS Appl Mater Interfaces· September 2019

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Theoretical insights into inorganic-organic intercalation products of the layered perovskite HLaNbO: perspectives for hybrid proton conductors.
Stefania Di Tommaso, Francesco Giannici, Adriana Mossuto Marculescu, Alessandro Chiara, Cristina Tealdi, Frédéric Labat

Phys Chem Chem Phys· July 2019

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Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces.
Frédéric Labat, Bartolomeo Civalleri, Roberto Dovesi

J Chem Theory Comput· November 2018

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Combined Computational and Experimental Study of CdSeS/ZnS Nanoplatelets: Structural, Vibrational, and Electronic Aspects of Core-Shell Interface Formation.
Alexandra Szemjonov, Thierry Pauporté, Sandrine Ithurria Ithurria, Benoit Dubertret, Ilaria Ciofini, Frédéric Labat

Langmuir· November 2018

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Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals.
Liam Wilbraham, Marine Louis, Domenico Alberga, Arnaud Brosseau, Régis Guillot, Frédéric Labat

Adv Mater· July 2018

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B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.
Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo

J Comput Chem· April 2018

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Defect interaction and local structural distortions in Mg-doped LaGaO: A combined experimental and theoretical study.
Marianna Gambino, Stefania Di Tommaso, Francesco Giannici, Alessandro Longo, Carlo Adamo, Frédéric Labat

J Chem Phys· October 2017

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Anchoring groups for dyes in p-DSSC application: insights from DFT.
Michael Wykes, Fabrice Odobel, Carlo Adamo, Ilaria Ciofini, Frédéric Labat

J Mol Model· December 2016

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Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure.
Liam Wilbraham, Carlo Adamo, Frédéric Labat, Ilaria Ciofini

J Chem Theory Comput· July 2016

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Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.
Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J Frisch, Hrant P Hratchian

J Comput Chem· April 2016

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