Improving X-ray crystal structures: the combination of Hirshfeld atom refinement (HAR) w/ the multiscale embedding method QM/ELMO allows the determination of hydrogen atom positions close to neutron diffraction data accuracy. acspubs.co/WtAM50DilFt Genoni Group Giovanni Macetti

Check out our latest article in @JCIM_ACS about detection/quantification of #noncovalent #interactions in #biosystems by coupling libraries of extremely localized molecular orbitals (#ELMO_libraries) to the Independent Gradient Model approach. doi.org/10.1021/acs.jc…

📣 #ChemSciPicks alert! Martin Rahm, Erhart Group (both Chalmers University of Technology), and Roberto Cammi (University of Parma) show how atomic radii and electronegativity relate to each other as a function of pressure! Check out the full paper online (for free) 👉 ow.ly/vLfy50DClWg

Project website is launched 🚀 ➡️ marvel-fet.eu CNR - SCITEC CNR - ITM CNR Consiglio Nazionale delle Ricerche EVIta- Italian Society for Extracellular Vesicles European Innovation Council Horizon 2020 @FETFX_EU #EVengers #Extracellularvesicles #peptides #liquidbiopsy #regenerativemedicine #innovation

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation mdpi.com/1004876 via MDPI

Check out our Feature Article in The Journal of Physical Chemistry A about the QM/ELMO method. An embedding technique to treat large systems in ground and excited states and to perform accurate refinements of crystal structures. Giovanni Macetti ACS Publications #compchem pubs.acs.org/doi/10.1021/ac…

Do you want to know more on the challenges for #compchem in describing biological function? Check out Benedetta Mennucci's lecture for the "Cesare Pisani" gold medal award! youtu.be/qzlI2TeyKmc?t=… (Lecture is in Italian)

An article on IUCr newsletter about quantum Crystallography iucr.org/news/newslette… which is correlated with my recent review on Crystallography reviews. tandfonline.com/doi/abs/10.108…

📣This week's new issues are here and ready to read online! JPC A: ow.ly/2YPq50Ejyhd JPC B: ow.ly/avH250Ejyhe JPC C: ow.ly/jZNP50Ejyhg JPC Letters: ow.ly/HNov50Ejyhf ACS Publications

Qualche giorno fa è venuto a mancare il Prof Roy McWeeny, Ordinario di Chimica Teorica del nostro Dipartimento sin dal 1982. In seguito al suo pensionamento era stato insignito della carica di Professore Emerito da Università di Pisa. dcci.unipi.it/874-roy-mcween…

[ASAP] Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique ift.tt/3xbvlnQ

QM/ELMO/MM: a new way of extending accuracy and applicability of traditional QM/MM methods by introducing an intermediate embedding layer of extremely localized molecular orbitals (#ELMOs) Genoni Group Giovanni Macetti Université Lorraine ow.ly/OTie50FqDXk