ModernChargeDensityAnalysis

< Publications 2015  >



P. Macchi

Scherer, W.; Dunbar, A. C.; Barquera-Lozada, J. E.; Schmitz, D.; Eickerling, G.; Kratzert, D.; Stalke, D.; Lanza, A.; Macchi, P.(*); Casati, N.;Ebad-Allah, J.; Kuntscher, C. Angew. Chem. 2015, 54, 2505 –2509 (pdf)
Anagostic Interactions under Pressure: Attractive or Repulsive?

Ayers, P. W.; Boyd, R. J.; Bultinck, P.; Caffarel, M.; Carbo-Dorca, R.; Causa, M.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Coppens, P.; Gatti, C.; Grabowski, S.; Lazzeretti, P.; Macchi, P.; Martin Pendas, A.; Popelier, P. L. A..; Ruedenberg, K.; Rzepa, H.; Savin, A.; Sax, A.; Schwarz, W. H. E.; Shahbazian, S.; Silvi, B.; Sola, M.; Tsirelson, V. Comput. Theo. Chem. 2015, 1053, 2-16 (pdf)
Six Questions on Topology in Theoretical Chemistry

Macchi, P.(*); Krawczuk, A. Comput. Theo. Chem. 2015,1053, 165-172 (pdf)
The Polarizability of Organometallic bonds

Tiana, D.; Francisco, E.; Macchi, P.; Sironi, A.; Martín Pendás, A. J. Phys. Chem. A 2015, 119, 2153−2160 (pdf)
An Interacting Quantum Atoms analysis of the Metal-Metal Bond in M2(CO)8 Systems

Dos Santos, L. H. R.; Krawczuk, A.; Macchi, P.(*) J. Phys. Chem. A 2015, 119, 3285−3298 (pdf)
Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates

Alemany, P.; Canadell, E.; Geng, Y.; Hauser, J.; Macchi, P.; Krämer, K.; Decurtins, S.; Liu S-X. ChemPhysChem 2015, 16, 1361-1365 (pdf)
Exploring the Electronic Structure of an Organic Semiconductor Based on a Compactly Fused Electron Donor-Acceptor Molecule

Macchi, P.(*); Gillet, J.-M.; Taulelle, F.; Campo, J.; Claiser, N.; Lecomte, C. IUCrJ, 2015, 2, 441-451 (pdf)
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

Fisch,M.; Lanza, A.; Boldyreva, E.; Macchi, P.(*); Casati, N. J. Phys. Chem. C, 2015, 119,18611–18617 (pdf).
Kinetic Control of High-Pressure Solid-State Phase Transitions: A Case Study on L-Serine

Lanza, A.; Germann, L. S.; Fisch, M.; Casati, N.; Macchi, P. (*) J. Am. Chem. Soc., 2015, 137, 13072–13078 (pdf)
Solid-state reversible nucleophilic addition in a highly flexible MOF

Pedrazzini, T.; Pirovano, P.; Dall’Acqua, M.; Ragaini, F.; Illiano, P.; Macchi, P.; Abbiati, G.; Caselli, A. Eur. J. Inorg Chem. 2015 5089-5098 (pdf)
Organometallic Reactivity of [Silver(I)(Pyridine-Containing Ligand)] Complexes Relevant to Catalysis

Fisch, M.; Lanza, A.; Macchi, P.; Casati, N. J. Appl. Cryst. 2015, 48, 1956-1963 (pdf)
The benefits of one-dimensional detectors for high-pressure powder X-ray diffraction

 

J. Hauser

Alemany, P.; Canadell, E.; Geng, Y.; Hauser, J.; Macchi, P.; Krämer, K.; Decurtins, S.; Liu S-X. ChemPhysChem 2015, 16, 1361-1365 (pdf)
Exploring the Electronic Structure of an Organic Semiconductor Based on a Compactly Fused Electron Donor-Acceptor Molecule

Sangtarash, S.; Huang, C.; Sadeghi, H.; Sorohhov, G.; Hauser, J.; Wandlowski, T.; Hong, W.; Decurtins, S.; Liu, S.-X.; Lambert, C.J., J. Am. Chem. Soc., 2015, 13, 11425-11431 (pdf)
Searching the Hearts of Graphene-like Molecules for Simplicity, Sensitivity, and Logic

Lysenko, A.B.; Senchyk, G.A.; Domasevitch, K.V.; Hauser, J.; Fuhrmann, D.; Kobalz, M.; Krautscheid, H.; Neves, P.; Valente, A.A.; Gonçalves, I.S. Inorg. Chem., 2015, 54, 8327-8338 (pdf)
Synthesis and Structural Elucidation of Triazolylmolybdenum(VI) Oxide Hybrids and Their Behavior as Oxidation Catalysts

Sigrist, M.; Tregenna-Piggott, P.L.W.; Pedersen, K.S.; Sørensen, M.A.; Barra, A.-L.; Hauser, J.; Liu, S.-X.; Decurtins, S.; Mutka, H.; Bendix, J. Europ. J. Inorg. Chem., 2015, 2683-2689 (pdf)
Zero-field splitting in {MnIII3(μ3-O)} core single-molecule magnets investigated by inelastic neutron scattering and high-field electron paramagnetic resonance spectroscopy

Amacher, A. M.; Puigmartí-Luis, J.; Geng, Y.; Lebedev, V.; Laukhin, V.; Krämer, K.; Hauser, J.; Amabilino, D. B.; Decurtins, S.; Liu, S. X. Chem. Commun., 2015, 51, 15063-15066 (pdf)
Coordination-directed self-assembly of a simple benzothiadiazole-fused tetrathiafulvalene to low-bandgap metallogels

 

Other publications from group members

Di Nicola, C.; Garau, F.; Gazzano, M.; Lanza, A.; Monari, M.; Nestola, F.; Pandolfo, L.; Pettinari, C., Crystal Grow & Design, 2015, 15, 1259-1272 (pdf)
Interaction of the trinuclear triangular secondary building unit [Cu3(μ3-OH)(μ-pz)3]2+ with 4,4′-bipyridine. structural characterizations of new coordination polymers and hexanuclear CuII clusters.


Lectures and talks

P. Macchi
General Aspects of Multipole Modelling
XD2015 tutorials
Asian Charge Density Workshop, 22-26 February 2015, Bangalore, India

P. Macchi
Distributed atomic polarizabilities: a tool to identify efficient functional groups for high refractive index materials
X-ray diffraction and recent advances in crystallography, 27-28 February Peryar (India)

P. Macchi
Distributed atomic polarizabilities: a tool to identify efficient functional groups for high refractive index materials
World Congress of Advanced Materials, 27-29 May 2015, Chonging (China)

P Macchi
Electron density in molecules under high pressure
L. Dos Santos
Correlation between Materials Properties and Accurate Electron Densities: Distributed Polarizabilities of Amino Acids and their Aggregates
XVIII Sagamore Conference, 6-12 June Santa Masrgherita di Pula (Italy)

P. Macchi & L. Dos Santos
Modern charge Density Analsis and XD2015 tutorials
Charge density workshop 31 August, 4 September, Belo Horizonte (Brazil)

A. Lanza
Solid-state nucleophilic addition in a highly flexible MOF
Meeting of the Swiss Crystallographic Association 14 September 2015, Neuchatel (Switzerland)

J. Hauser
Lectures and tutorials
Zurich School of Crystallography, Zurich (Switzerland) 7-20 June 2015

Abstracts