Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

Latest Publications

On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experi

On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experi

DOI: 10.1021/acs.jpcc.9b01047 The Journal of Physical Chemistry Oxide-carbonate composite electrolytes are complex materials whose...

Atypical lone pair‐π interaction with quinone methides in a series of imido‐ferrociphenol anticancer

Atypical lone pair‐π interaction with quinone methides in a series of imido‐ferrociphenol anticancer

DOI:10.1002/anie.201902456 Angewandte Chemie Oxide-carbonate composite electrolytes are complex materials whose peculiar conductivity...

Unraveling ultrafast dynamics of the photoswitchable bridged dithienylethenes under structural const

Unraveling ultrafast dynamics of the photoswitchable bridged dithienylethenes under structural const

DOI: 10.1039/C8CP07100D Physical Chemistry Chemical Physics 2019 The excited state dynamics of constrained photochromic...

Copper-Catalysed Hydroamination of N-Allenylsulfonamides:
The Key Role of Ancillary Coordinating Gro

Copper-Catalysed Hydroamination of N-Allenylsulfonamides: The Key Role of Ancillary Coordinating Gro

Synthesis DOI: 10.1055/s-0037-1611673 A copper-catalysed hydroamination reaction of N-allenylsulfonamides with amines has been developed...

Excited State Tracking during the Relaxation of Coordination
Compounds

Excited State Tracking during the Relaxation of Coordination Compounds

Journal of Computational Chemistry DOI: 10.1002/jcc.25800 The ability to locate minima on electronic excited states (ESs) potential...

In Silico Design of New Inhibitors Against Hemagglutinin of Influenza

In Silico Design of New Inhibitors Against Hemagglutinin of Influenza

The Journal of Physical Chemistry B 2019 DOI: 10.1021/acs.jpcb.8b10767 The RNA virus Influenza A is a serious public health problem with...

Using density based indexes to characterize excited states evolution

Using density based indexes to characterize excited states evolution

Journal of Computational Chemistry 2018 DOI: 10.1002/jcc.25750 pdf With the aim of offering new computational tools helping in the...

Does the gradient-regulated connection improve the description of correlated metal bond properties?

Does the gradient-regulated connection improve the description of correlated metal bond properties?

International Journal of Quantum Chemistry DOI: 10.1002/qua.25831 Gradient‐regulated connection (GRAC) is a generalized gradient...

Emissive Azobenzenes Delivered on a Silver Coordination Polymer

Emissive Azobenzenes Delivered on a Silver Coordination Polymer

Inorganic Chemistry 2018 DOI: 10.1021/acs.inorgchem.8b02845 Azobenzene has become a ubiquitous component of functional molecules and...

Combined computational and experimental study of CdSeS/ZnS nanoplatelets: structural, vibrational an

Combined computational and experimental study of CdSeS/ZnS nanoplatelets: structural, vibrational an

Langmuir 2018 DOI: 10.1021/acs.langmuir.8b02245 In the past few years, core–shell nanoparticles have opened new perspectives for the...

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