ModernChargeDensityAnalysis

< Publications 2017 >



P. Macchi

Genoni, A.; Dos Santos, L.; Meyer, B.; Macchi, P.(*) IUCrJ 2017, 4, 136-146 (pdf)
Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

Brambleby, J.; Manson, J. L.; Goddard, P. A.; Stone, M. B.; Johnson, R. D.; Manuel, P.; Villa, J. A.; Brown, C. M.; Lu, H.; Chikara, S.; Zapf, V.; Lapidus, S. H.; Scatena, R.; Macchi, P.; Chen, Y-S.; Wu, L.-C.; Singleton, J. Phys. Rev. B., 2017, 95, 134435 (pdf)
Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S=1 quantum antiferromagnet

Macchi, P.(*) Acta Crystallographica 2017B73, 330-336 (pdf)
The future of topological analysis in experimental charge-density research

Casati, N., Genoni, A., Meyer, B. Krawczuk, A. Macchi, P.(*) Acta Crystallographica 2017B73, 584–597. (pdf)
Exploring charge density analysis in crystals at high pressure. Data collection, data analysis and advanced modelling

Meixner,P.; Batke, K.; Fischer, A.; Schmitz, D.; Eickerling, G.; Kalter, M.; Ruhland, K.; Eichele, K.; Barquera-Lozada, J. E.; Casati, N. P. M.; Montisci, F. Macchi, P.; Scherer, W. J. Phys. Chem. A, 2017, 121, 7219–7235 (pdf)
J(Si,H) Coupling Constants of Activated Si–H Bonds

Della Pergola,R.; Sironi,A.; Colombo, V.; Garlaschelli, L.; Racioppi, S.; Sironi, A.; Macchi, P.(*) J. Organomet. Chem. 2017, 849-850, 130-136 (pdf)
Periodical trends in [Co6E(CO)16]- clusters: structural, synthetic and energy changes produced by substitution of P with As.

Ferretti, F.; Rimoldi, M.; Ragaini, F.; Macchi, P. Inorg. Chim. Acta, 2017 in the press
Reaction of arylhydroxylamines with [Pd(Neoc)(NO3)2] (Neoc = neocuproine). Non-innocent behavior of the nitrate anion

Macchi, P.(*); Ragaini, F.; Casati, N.; Krawczuk, A.; Sironi, A.; J. Comput. Chem. in the press
Experimental and theoretical electron density of intermediates in Palladium-Phenanthroline Catalyzed Carbonylation of Amines and Reductive Carbonylation of Nitroarenes

Fugel, M.; Jayatilaka, D.; Hupf, E.; Overgaard, J.; Hathwar, V. H.; Macchi, P.; Turner, M. J.; Howard, J. A. K.; Dolomanov, O.; Puschmann, H.; Iversen, B.B.; Bürgi, H.B; Grabowsky, S. IUCrJ in the pressProbing accuracy and precision of Hirshfeld Atom Refinement with HARt interfaced to Olex2

 

 

 

J. Hauser

 

 

Other publications from group members

 


Lectures and talks

Macchi, P. XLIV meeting of the Italian Crystallographic Association, Perugia (Italy) 26-29 Jun 1017
Chemical Bonding and reactions in molecular crystals at high-pressure(Plenary Lecture)

Macchi, P. CECAM discussion meeting on Quantum Crystallography: Current Developments and Future Perspectives, Nancy (France) 21-22 June 2017
Why Refining Wave Functions from Experiments?

Macchi, P. Hot Topic in Current Crystallography, Porec (Kroatia), 22-26 April 2017
Charge Density of compounds at high pressure
Materials properties from electron density: Polarization and surface charges in molecular crystals