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.

 

 

 

 

 

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