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The Science of the Total Environment
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December 9, 2025
From local to cumulative: How barriers and reservoirs affect river macroinvertebrate traits
Frédéric Labat
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2009
Adsorption of cyanodiacetylene on ice: a periodic approach
Frédéric Labat, Claude Pouchan
Journal of Computational Chemistry
|
June 9, 2022
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model
Dario Vassetti, Frédéric Labat
Journal of Molecular Modeling
|
May 11, 2023
Modeling stoichiometric and oxygen defective TiO<sub>2</sub> anatase bulk and (101) surface: structural and electronic properties from hybrid DFT
Zihan Wang, Frédéric Labat
Journal of Chemical Theory and Computation
|
October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces
Frédéric Labat, Bartolomeo Civalleri, Roberto Dovesi
Journal of Computational Chemistry
|
March 27, 2020
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
Journal of Chemical Theory and Computation
|
December 2, 2015
Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation
Frédéric Labat, Philippe Baranek, Carlo Adamo
The Journal of Chemical Physics
|
August 7, 2009
Modeling ZnO phases using a periodic approach: from bulk to surface and beyond
Frédéric Labat, Ilaria Ciofini, Carlo Adamo
Journal of Chemical Theory and Computation
|
March 19, 2026
Gaussian Charge-Based Electrostatic Embedding Scheme for Solid-State Excited-State Modeling
Alexandre Huguet, Ilaria Ciofini, Frédéric Labat
Journal of Chemical Theory and Computation
|
September 7, 2021
Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces
Dario Vassetti, Ismail Can Oǧuz, Frédéric Labat
Page
of 5
Search research articles
Search
Showing results (1-10 of 45) with videos related to
Sort By:
Page
of 5
The Science of the Total Environment
|
December 9, 2025
From local to cumulative: How barriers and reservoirs affect river macroinvertebrate traits
Frédéric Labat
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2009
Adsorption of cyanodiacetylene on ice: a periodic approach
Frédéric Labat, Claude Pouchan
Journal of Computational Chemistry
|
June 9, 2022
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model
Dario Vassetti, Frédéric Labat
Journal of Molecular Modeling
|
May 11, 2023
Modeling stoichiometric and oxygen defective TiO<sub>2</sub> anatase bulk and (101) surface: structural and electronic properties from hybrid DFT
Zihan Wang, Frédéric Labat
Journal of Chemical Theory and Computation
|
October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces
Frédéric Labat, Bartolomeo Civalleri, Roberto Dovesi
Journal of Computational Chemistry
|
March 27, 2020
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
Journal of Chemical Theory and Computation
|
December 2, 2015
Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation
Frédéric Labat, Philippe Baranek, Carlo Adamo
The Journal of Chemical Physics
|
August 7, 2009
Modeling ZnO phases using a periodic approach: from bulk to surface and beyond
Frédéric Labat, Ilaria Ciofini, Carlo Adamo
Journal of Chemical Theory and Computation
|
March 19, 2026
Gaussian Charge-Based Electrostatic Embedding Scheme for Solid-State Excited-State Modeling
Alexandre Huguet, Ilaria Ciofini, Frédéric Labat
Journal of Chemical Theory and Computation
|
September 7, 2021
Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces
Dario Vassetti, Ismail Can Oǧuz, Frédéric Labat
Page
of 5