Theoretical and computational chemistry in Italy

[1]  M. Zerbetto,et al.  Multiscale modeling for interpreting nuclear magnetic resonance relaxation in flexible molecules , 2016 .

[2]  Lara Ferrighi,et al.  Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells , 2016 .

[3]  Sara Del Galdo,et al.  In silico characterization of bimolecular electron transfer reactions: The ferrocene–ferrocenium reaction as a test case , 2016 .

[4]  A. Fortunelli,et al.  A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study , 2016 .

[5]  Michele Pavone,et al.  From oxide to proton conduction: A quantum‐chemical perspective on the versatility of Sr2Fe1.5Mo0.5O6−δ‐based materials , 2016 .

[6]  R. Martinazzo,et al.  Classical and quantum dynamics at surfaces : basic concepts from simple models , 2016 .

[7]  M. Biczysko,et al.  Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview , 2016 .

[8]  D. Skouteris.  Time‐dependent calculations on systems of chemical interest: Dynamical and kinetic approaches , 2016 .

[9]  L. Constantin,et al.  Kinetic‐energy‐density dependent semilocal exchange‐correlation functionals , 2016 .

[10]  M. Bruschi,et al.  Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems , 2016 .

[11]  V. Barone,et al.  Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data , 2016, International journal of quantum chemistry.

[12]  C. Puzzarini.  Accurate molecular structures of small- and medium-sized molecules , 2016 .

[13]  E. Sicilia.  Computation modeling as a tool for the exploration of complex multistep reaction cycles in homogeneous catalysis. Some selected examples in the framework of the use of hydrogen as a fuel of the future , 2016 .

[14]  C. Cappelli,et al.  Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute–solvent systems , 2016 .

[15]  A. Pedone.  Recent advances in solid‐state NMR computational spectroscopy: The case of alumino‐silicate glasses , 2016 .

[16]  Benedetta Mennucci,et al.  Modeling absorption and fluorescence solvatochromism with QM/Classical approaches , 2015 .

[17]  R. Orlando,et al.  CRYSTAL14: A program for the ab initio investigation of crystalline solids , 2014 .

[18]  Giulio Cerullo,et al.  Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach , 2014 .

[19]  D. Barreca,et al.  Opening the Pandora's jar of molecule‐to‐material conversion in chemical vapor deposition: Insights from theory , 2014 .