G. Raggi
University of Nottingham
4 Papers
34 Citations
G. Raggi is an academic researcher from University of Nottingham. The author has contributed to research in topics: Ion & Partial charge. The author has an hindex of 3, co-authored 3 publications.
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Papers
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Giovanni Li Manni,Ignacio Fdez. Galván,Ali Alavi,Flavia Aleotti,Francesco Aquilante,Jochen Autschbach,Davide Avagliano,Alberto Baiardi,Jie J. Bao,Stefano Battaglia,letitia Birnoschi,Alejandro Blanco-González,Sergey I. Bokarev,Ria Broer,R.S. Cacciari,Paul B. Calio,Rebecca K. Carlson,Luis Cerdán,Liviu F. Chibotaru,Nicholas F. Chilton,Jonathan Church,Irene Conti,Sonia Coriani,Nikesh S. Dattani,Piero Decleva,Coen de Graaf,Mickaël G. Delcey,Luca De Vico,Werner Dobrautz,Sijia S. Dong,Rulin Feng,Nicolas Ferré,Michael Filatov Gulak,Laura Gagliardi,Marco Garavelli,Leticia González,Yafu Guan,Meiyuan Guo,M. Hennefarth,Matthew R. Hermes,Chad E. Hoyer,Miquel Huix-Rotllant,Vishal K. Jaiswal,Danil S. Kaliakin,Marjan Khamesian,Daniel King,V. V. Mazalov E. A. Kochetov,M. Krośnicki,Ernst D. Larsson,Susi Lehtola,Marie-Bernadette Lepetit,Hans Lischka,Pablo López Ríos,Marcus Lundberg,Dong-xu Ma,Sebastian Mai,Philipp Marquetand,Isabella C D Merritt,F. Montorsi,Maximilian Mörchen,Artur Nenov,Vu Ha Anh Nguyen,Yoshio Nishimoto,Meagan S. Oakley,Massimo Olivucci,Markus Oppel,Daniele Padula,Riddhish Pandharkar,Quan Manh Phung,Felix Plasser,G. Raggi,Elisa Rebolini,Markus Reiher,Ivan Rivalta,Daniel Roca-Sanjuán,Arta Anushirwan Safari,A. Sánchez-Mansilla,Andrew M. Sand,Igor Schapiro,Thais R. Scott,Javier Segarra-Martí,Francesco Segatta,Dumitru-Claudiu Sergentu,Prachi Sharma,Ron Shepard,Yinan Shu,Jakob K. Staab,T. P. Straatsma,Lasse Kragh Sørensen,Bruno Nunes Cabral Tenorio,Donald G. Truhlar,Liviu Ungur,Morgane Vacher,Valera Veryazov,T. A. Voss,Oskar Weser,Dihua Wu,Xuchun Yang,David R. Yarkony,Chen Zhou,J. Patrick Zobel,Roland Lindh +101 more
TL;DR: OpenMolcas as discussed by the authors is an open-source chemistry software environment with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages.
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Experimental binding energies for the metal complexes [Mg(NH3)n]2+, [Ca(NH3)n]2+, and [Sr(NH3)n]2+ for n = 4-20 determined from kinetic energy release measurements.
TL;DR: A supersonic source of clusters has been used to prepare neutral complexes of ammonia in association with a metal atom and it is found that the 2+ charge on a metal ion has an effect on the binding energy of molecules in complexes containing up to 20 solvent molecules.
17
Polarisation charge switching through the motion of metal atoms trapped in fullerene cages.
TL;DR: It is proposed that within tethered fullerene cages the movement of partial atomic charge could form the bases of a molecular polarisation storage bit, and that adopted in the form of [Ca@C60](+) the presence of an overall charge may offer a route to either optical or electronic control.
13
Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Aux (x = 6, 12).
G. Raggi,J. R. Soto +1 more
TL;DR: It is concluded that the magnetic moments arise largely from the doped manganese atom and that thiolation can modulate its value, which is not present in the pure form.
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