D. Selli

发表

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

G. Fazio, J. Mortensen, B. Civalleri, 2018, Molecules.

h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate

Hongsheng Liu, Daniele Perilli, C. Di Valentin, 2018, The Journal of Physical Chemistry C.

May 01, 2019 Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation

G. Fazio, J. Mortensen, B. Civalleri, 2018 .

Novel Carbons: Habits and Oddities

S. Leoni, S. E. Boulfelfel, D. Selli, 2014 .

Redesign of Carbon Materials for Novel Storage, Mechanical and Optical Properties

S. Leoni, I. Baburin, S. E. Boulfelfel, 2012 .

Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles.

C. Di Valentin, S. Motta, D. Selli, 2019, Journal of colloid and interface science.

Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN.

Hongsheng Liu, Daniele Perilli, C. Di Valentin, 2019, ChemSusChem.

Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst

G. Fazio, B. Ohtani, H. Kurata, 2018, Journal of the American Chemical Society.

Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers.

D. Donadio, S. Leoni, S. E. Boulfelfel, 2016, Nanoscale.

An electrochemical thermal transistor

Yi Cui, Jie Sun, Haotian Wang, 2018, Nature Communications.

Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study

M. Mauri, R. Simonutti, C. Di Valentin, 2019, Chemistry of materials : a publication of the American Chemical Society.

Superhard s p3 carbon allotropes with odd and even ring topologies

S. Leoni, I. Baburin, Igor A. Baburin, 2011, 1206.5379.

Proton Transfers at a Dopamine-Functionalized TiO2 Interface

C. Di Valentin, Waranyu Pipornpong, D. Selli, 2018, The journal of physical chemistry. C, Nanomaterials and interfaces.

Correlation between atomistic morphology and electron transport properties in defect-free and defected graphene nanoribbons: An interpretation through Clar sextet theory

F. Mercuri, D. Selli, 2014 .

Redox-switchable devices based on functionalized graphene nanoribbons.

Matteo Baldoni, A. Sgamellotti, F. Mercuri, 2012, Nanoscale.

π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations

G. Fazio, L. Ferrighi, C. D. Valentin, 2017 .

Theoretical investigation of the electronic structure and quantum transport in the graphene–C(111) diamond surface system

D. Tománek, G. Seifert, S. Leoni, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

C. D. Valentin, D. Selli, C. Valentin, 2016, The journal of physical chemistry. C, Nanomaterials and interfaces.

Framework reconstruction between hR8 and cI16 germaniums: A molecular dynamics study

G. Seifert, S. Leoni, I. Baburin, 2012 .

Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

G. Fazio, C. D. Valentin, D. Selli, 2017, 1809.02336.

Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT.

G. Fazio, C. Di Valentin, D. Selli, 2017, The Journal of chemical physics.

Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity

D. Donadio, Shiyun Xiong, Sanghamitra Neogi, 2017, 1705.03143.

Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

M. Kaviani, C. Di Valentin, D. Selli, 2019, The Journal of Physical Chemistry C.

Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method

G. Seifert, G. Fazio, C. Di Valentin, 2017, Journal of chemical theory and computation.

Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces.

L. Ferrighi, Daniele Perilli, C. Di Valentin, 2017, ACS applied materials & interfaces.

Novel metastable metallic and semiconducting germaniums

R. Martoňák, S. Leoni, I. Baburin, 2012, Scientific Reports.

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

G. Seifert, G. Fazio, L. Ferraro, 2018, ACS applied materials & interfaces.

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

G. Seifert, G. Fazio, L. Ferraro, 2018, ACS applied materials & interfaces.