Frédèric Labat

centre national de la recherche scientifique (cnrs)

H指数:32

被引数:3,507

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Boron Monofluoride Complexes Bearing π‐Expanded Coumarin Subunits: Facile Synthesis, Crystal Structure, and Solid‐State Enhanced Emission

硼氟化物复合物含π-扩展香豆素亚基：简便合成、晶体结构及固态增强发光

Chemistry-A European Journal

IF3.7

2026-10-100

OAAI

Mechanochemical Hydrazone Synthesis From Isoniazid and Isophthalaldehyde: Kinetics and Process Optimization of a Competitive-Consecutive Reaction

基于异烟肼和间苯二甲醛的机械化学肼类合成：竞争-连续反应的动力学与过程优化

Chemistry-A European Journal

IF3.7

2026-09-180

PRE

Density Functional Analysis of Noncovalent 2- and 3-Body Interactions in Trimolecular Clusters

密度泛函分析三分子簇中的非共价二体和三体相互作用

Journal of Physical Chemistry A

IF2.8

2026-09-100

PRE

A Comprehensive First-Principles Investigation of Bulk and Layered Phosphorus α and β Allotropes: From Ground-State to Excited-State Properties

对块状和层状磷的α和β同素异形体从基态到激发态性质的综合第一性原理研究

Journal of Physical Chemistry C

IF3.2

2026-02-010

PRE

First-Principles Modeling of the Electronic and Optical Properties of Biogenic Crystals: The Case of Anhydrous Guanine

基于第一性原理的生物质晶体电子与光学性质建模：以无水鸟嘌呤为例

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2025-04-170

PRE

Sulfur-doped g-C3N4/TiO2 anatase (101) composites for photocatalytic applications: a DFT-based computational investigation

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2025-01-010

PRE

Few layer graphene/TiO2 anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding

APPLIED SURFACE SCIENCE

IF6.9

2024-10-013

PRE

Preface of Carlo Adamo's virtual special issue

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2024-07-090

PRE

Modeling the Electronic and Optical Properties of Lead-Based Perovskite Materials: Insights from Density Functional Theory and Electrostatic Embedding

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2023-03-208

Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-06-286

Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-06-092

PRE

Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-09-072

PRE

Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2021-05-126

O2 Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2020-11-1525

PREAI

Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-04-309

OAAI

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

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-03-259

PREAI

Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2019-12-0949

OAAI

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

ACS OMEGA

IF4.3

2019-11-1822

OAAI

H2 Dissociation and Water Evolution on Silver-Decorated CeO2(111): A Hybrid Density Functional Theory Investigation

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-10-0311

PREAI

Low-Temperature Solution Synthesis of Au-Modified ZnO Nanowires for Highly Efficient Hydrogen Nanosensors

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2019-08-0647

OAAI

Frédèric Labat

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