davide tiana
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Engineering the optical response of the titanium-MIL-125 metal–organic framework through ligand functionalization
CH Hendon, D Tiana, M Fontecave, C Sanchez, L D’arras, C Sassoye, ...
Journal of the American Chemical Society 135 (30), 10942-10945, 2013
3952013
Conductive metal–organic frameworks and networks: fact or fantasy?
CH Hendon, D Tiana, A Walsh
Physical Chemistry Chemical Physics 14 (38), 13120-13132, 2012
2062012
Rapid, selective heavy metal removal from water by a metal–organic framework/polydopamine composite
DT Sun, L Peng, WS Reeder, SM Moosavi, D Tiana, DK Britt, E Oveisi, ...
ACS central science 4 (3), 349-356, 2018
1042018
Experimental and theoretical charge density studies at subatomic resolution
A Fischer, D Tiana, W Scherer, K Batke, G Eickerling, H Svendsen, ...
The Journal of Physical Chemistry A 115 (45), 13061-13071, 2011
862011
Bonding in classical and nonclassical transition metal carbonyls: the interacting quantum atoms perspective
D Tiana, E Francisco, MA Blanco, P Macchi, A Sironi, A Martín Pendás
Journal of chemical theory and computation 6 (4), 1064-1074, 2010
682010
Transferable force field for metal–organic frameworks from first-principles: BTW-FF
JK Bristow, D Tiana, A Walsh
Journal of chemical theory and computation 10 (10), 4644-4652, 2014
672014
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
JM Skelton, D Tiana, SC Parker, A Togo, I Tanaka, A Walsh
The Journal of chemical physics 143 (6), 064710, 2015
462015
Ligand design for long-range magnetic order in metal–organic frameworks
D Tiana, CH Hendon, A Walsh
Chemical Communications 50 (90), 13990-13993, 2014
412014
Helical frontier orbitals of conjugated linear molecules
CH Hendon, D Tiana, AT Murray, DR Carbery, A Walsh
Chemical Science 4 (11), 4278-4284, 2013
412013
Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls
D Tiana, E Francisco, MA Blanco, P Macchi, A Sironi, AM Pendás
Physical Chemistry Chemical Physics 13 (11), 5068-5077, 2011
372011
Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66
JK Bristow, KL Svane, D Tiana, JM Skelton, JD Gale, A Walsh
The Journal of Physical Chemistry C 120 (17), 9276-9281, 2016
272016
A universal chemical potential for sulfur vapours
AJ Jackson, D Tiana, A Walsh
Chemical science 7 (2), 1082-1092, 2016
272016
Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations
M Taddei, D Tiana, N Casati, JA Van Bokhoven, B Smit, M Ranocchiari
Physical Chemistry Chemical Physics 19 (2), 1551-1559, 2017
262017
Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry
CH Hendon, D Tiana, TP Vaid, A Walsh
Journal of Materials Chemistry C 1 (1), 95-100, 2013
242013
Using pseudopotentials within the interacting quantum atoms approach
D Tiana, E Francisco, MA Blanco, AM Pendas
The Journal of Physical Chemistry A 113 (27), 7963-7971, 2009
232009
Water-Based Synthesis and Enhanced CO2 Capture Performance of Perfluorinated Cerium-Based Metal–Organic Frameworks with UiO-66 and MIL-140 Topology
R D’Amato, A Donnadio, M Carta, C Sangregorio, D Tiana, R Vivani, ...
ACS Sustainable Chemistry & Engineering 7 (1), 394-402, 2018
222018
An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M2(CO)8]n Systems
D Tiana, E Francisco, P Macchi, A Sironi, A Martín Pendás
The Journal of Physical Chemistry A 119 (10), 2153-2160, 2015
192015
Computational screening of structural and compositional factors for electrically conductive coordination polymers
D Tiana, CH Hendon, A Walsh, TP Vaid
Physical Chemistry Chemical Physics 16 (28), 14463-14472, 2014
192014
Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3
JK Bristow, D Tiana, SC Parker, A Walsh
Journal of Materials Chemistry A 2 (17), 6198-6208, 2014
192014
Adsorbate-induced lattice deformation in IRMOF-74 series
S Jawahery, CM Simon, E Braun, M Witman, D Tiana, B Vlaisavljevich, ...
Nature communications 8 (1), 1-9, 2017
182017
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