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List of works by Davide Tiana

A universal chemical potential for sulfur vapours† †Electronic supplementary information (ESI) available: Tabulated free energy and enthalpy data. Additional data and code available in external repositories with DOI: 10.5281/zenodo.28536; DOI: 10.60 ⬇️

scientific article

Adsorbate-induced lattice deformation in IRMOF-74 series.

scientific article

An "off-axis" Mn-Mn bond in Mn2(CO)10 at high pressure

article

An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems.

scientific article published on 25 February 2015

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

scientific article published on 19 March 2010

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Compositional control of pore geometry in multivariate metal–organic frameworks: an experimental and computational study

article

Computational screening of structural and compositional factors for electrically conductive coordination polymers

article

Conductive metal-organic frameworks and networks: fact or fantasy?

scientific article published on October 2012

Defect chemistry of Ti and Fe impurities and aggregates in Al2O3

Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization

scientific article published on 15 July 2013

Experimental and theoretical charge density studies at subatomic resolution.

scientific article published on 24 August 2011

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)

scientific article published on 01 March 2015

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66 ⬇️

scientific article

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

scientific article

Ligand design for long-range magnetic order in metal-organic frameworks.

scientific article

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction.

scientific article

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

scientific article published on 26 February 2020

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations.

scientific article published on 19 December 2016

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

scientific article published on 27 June 2017

Rapid, Selective Heavy Metal Removal from Water by a Metal-Organic Framework/Polydopamine Composite

scientific article

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

scientific article published in 2011

Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry

Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.

scientific article published on 27 August 2014

Tunable trimers: using temperature and pressure to control luminescent emission in gold(I) pyrazolate-based trimers

scientific article

Using Pseudopotentials within the Interacting Quantum Atoms Approach

scientific article published on 9 July 2009

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