Gilles FRAPPER

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professor

University of Poitiers

France

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Recent Grants

Grant: Open

HYDROPTERE

Open Date: 2023-01-01

Close Date: 2026-12-01

Grant: Open

MagDesign

Open Date: 2022-12-01

Close Date: 2026-12-01

Grant: Open

TcPredictor

Open Date: 2022-10-01

Close Date: 2026-12-01

Grant: Close

PRÉDICTION DE MATÉRIAUX 2D MBX, BORURES DE MÉTAUX DE TRANSITION

Open Date: 2019-01-01

Close Date: 2022-01-01

Grant: Close

EXPERIMENTAL AND COMPUTATIONAL DISCOVERY OF NEW HIGH ENERGY DENSITY MATERIALS: INSIGHTS FROM HIGH-PRESSURE SYNTHESIS (JAPAN) AND CRYSTAL STRUCTURE PREDICTION (FRANCE)

Open Date: 2019-01-01

Close Date: 2022-01-01

Articles (10)

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2023

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2022

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2022

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2022

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2022

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2021

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2021

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2021

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2021

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2021

Collaborators (4)

François Jérôme

FRANCE

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Walid Lamine

Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux

FRANCE

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Maria Teresa Caldes

Institut des Matériaux Jean Rouxel

FRANCE

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Etienne JANOD

CNRS

FRANCE

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Gilles FRAPPER

Research Interests

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Contact this professor

Recent Grants

Articles (10)

First-principles structure prediction of two-dimensional HCN polymorphs obtained <i>via</i> formal molecular polymerization

Prediction of Two-Dimensional Group IV Nitrides A<sub><i>x</i></sub>N<sub><i>y</i></sub> (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Ammonia Synthesis on the RRuSi(001) (R = Ca,La) Surfaces: DFT Insights Revealing the Active La Termination of the LaRuSi Electride

Putting xenon and nitrogen under pressure: towards new layered and two-dimensional nitrogen allotropes with crown ether-like nanopores

Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2

Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

New developments in the GDIS simulation package: Integration of VASP and USPEX

Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5)x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

Collaborators (4)

François Jérôme

Walid Lamine

Maria Teresa Caldes

Etienne JANOD

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