Latest Publications

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

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

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

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

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

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

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?

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

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

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

Chemical Theory and Modelling Group