Latest Publications

Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization

AUTHORS: Dario Vassetti, Ismail Can Oguz, Frédéric Labat DOI: 10.1021/acs.jctc.1c00611 Journal: Journal of Chemical Theory and...

Assessing the performances of different continuum solvation models

TITLE: Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules,...

Modeling UV–Vis spectra of low dimensional materials usingelectrostatic embedding: The case of CdSe

Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini DOI: 10.1002/jcc.26534 ABSTRACT:We present a generalization of a...

Direct Synthesis of CF2H-Substituted 2-Amidofurans via Copper-Catalyzed Addition

Yongxiang Zheng, Anna Perfetto, Davide Luise, Ilaria Ciofini, and Laurence Miesch DOI: 10.1021/acs.orglett.1c01876 ABSTRACT: The...

Role of Computational Variables on the Performances of COSMO-SAC Model

Journa of American Chemical SOciety DOI: 10.1021/acs.iecr.0c04276 The effect of key computational parameters of the quantum chemical...

Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐

DOI: 10.1002/qua.26560 International Journal of Quantum Chemistry In this work, we investigate the effects of different atomic charge and...

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

The Journal of Physical Chemistry Letters DOI: 10.1021/acs.jpclett.0c02766 The development of efficient artificial leaves relies on the...

Theoretical Insights on Acceptor-Donor dyads for Organic Photovoltaics

DOI:10.1039/D0CP03038D Journal of Physical Chemistry Chemical Physics The field of organic photovoltaics has witnessed a steady growth in...

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Macromolecular Rapid Comunication DOI: 10.1002/marc.202000426 The perylene bisimide derivative Paliogen Black (P‐black) is proposed as a...

Silver(I) oxide - /DBU - promoted synthesis of dihydrofuran units through allenyl silver formation

Chemistry A European Journal DOI: 10.1002/chem.202002696 A formal [3+2] cyclization mediated by silver(I) oxide and DBU is described...

Chemical Theory and Modelling Group