Isomerisation of nido-[C2B10H12]2– dianions: unprecedented rearrangements and new structural motifs in carborane cluster chemistry† †Electronic supplementary information (ESI) available: Movies of the 1,7 to 7,9 isomerisation (17-79_isom.avi), ortho-carborane reduction (ortho-carborane_RED.avi) and meta-carborane reduction (meta-carborane_RED.avi); alternative reaction profiles; computed Cartesian coordinates and energies for all structures. See DOI: 10.1039/c5sc00726g Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase† †Electronic supplementary information (ESI) available: Movies of representative trajectories, structures of all relevant stationary points, table of electronic and free energies, relative free energies, docking scores, and frequency information for transition state structures. See DOI: 10.1039/c4sc03782k Click here for additional data file. Click here for additional data file. Click here for additional data file.

Small endohedral metallofullerenes: exploration of the structure and growth mechanism in the Ti@C2n (2n = 26–50) family† †Electronic supplementary information (ESI) available: additional figures of energy profiles, detailed information about the Car–Parrinello simulations (including two movies) and optimized geometries for the most representative structures. See DOI: 10.1039/c4sc02268h Click here for additional data file. Click here for additional data file. Click here for additional data file.

Departament de Qúımica F́ısica i Inorgàn Domingo s/n, 43007 Tarragona, Spain [email protected] Department of Chemistry and Biochemistr Florida 32306, USA. E-mail: [email protected] † Electronic supplementary information energy proles, detailed information a (including two movies) and optimized g structures. See DOI: 10.1039/c4sc02268h ‡ M.M.-G. and L.A. contributed equally to Cite this: Che...

Systematic and site-specific analysis of N-sialoglycosylated proteins on the cell surface by integrating click chemistry and MS-based proteomics† †Electronic supplementary information (ESI) available: Supplementary text and references, six supplementary figures, and thirteen supplementary tables. See DOI: 10.1039/c5sc01124h Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

High temperature ferromagnetism in π-conjugated two-dimensional metal–organic frameworks† †Electronic supplementary information (ESI) available: (1) Computational methods; (2) electronic band structures of NiMPc MOF monolayers (Fig. S1); (3) calculation results for NiMnPc MOF monolayers with NiO4 and NiS4 moieties (Fig. S2); (4) ferromagnetic transition temperatures of 2D Heisenberg model with single-ion anisotropy (Fig. S3); (5) structure and energetics of bulk NiMnPc (Fig. S4 and S5); (6) atomistic coordinate data of NiMPc MOF monolayers. See DOI: 10.1039/c6sc05080h Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Research Laboratory of Electronics, M Cambridge, Massachusetts 02139, USA Department of Chemistry, Massachusett Massachusetts 02139, USA. E-mail: mdinca@ Department of Nuclear Science and Enginee Engineering, Massachusetts Institute of Tech USA. E-mail: [email protected] Department of Physics, Massachusetts Massachusetts 02139, USA † Electronic supplementary information methods; (2) electronic band ...

Transformable H-bonds and conformation in compressed glucose† †Electronic supplementary information (ESI) available: Detailed experimental data; detailed structural data. CCDC 1033994–1034008. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03588g Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.