Electronic Supplementary Information: Classical free energy calculation methods

Formation mechanism of overlapping grain boundaries in graphene chemical vapor deposition growth† †Electronic supplementary information (ESI) available: Fig. S1, Table S1, calculation of formation energies of different graphene edges, calculation of the Gibbs free energy variation during the overlapping of two H terminated graphene edges, calculations on the chemical potential of H2 and thermodynamic diagrams. See DOI: 10.1039/c6sc04535a Click here for additional data file.

Department of Mechanical and Biomedical E 83 Tat Chee Avenue, Kowloon, Hong Kong, Institute of Textiles and Clothing, Hong Ko Kong, China. E-mail: [email protected] College of Chemistry and Molecular Enginee R. China † Electronic supplementary information calculation of formation energies of diffe Gibbs free energy variation during th graphene edges, calculations on th thermodynamic diagram...

Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules† †Electronic supplementary information (ESI) available: GFN-xTB calculated potential energy surfaces for example coordinates. Additional calculated mass spectra. Computational timing statistics. See DOI: 10.1039/c7sc00601b 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 ...

Elucidating the 3D structures of Al(iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis† †Electronic supplementary information (ESI) available: Detailed computational details, geometry data of all 3D Al(iii)–Aβ models, supplementary figure and table. See DOI: 10.1039/c7sc01296a Click here for additional data file.

Geometry optimizations of all cluster models were carried out in solution with Integral Equation Formalism Polarizable Continuum Model (IEFPCM) as implemented in Gaussian09. The B3LYP functional in conjunction with the 6-31+g(d) basis set was employed to optimize the geometries. Frequency calculations at the same level of theory were carried out to verify the nature of the stationary points enc...

Vibrational analysis for the nuclear–electronic orbital method

The methodology for a vibrational analysis within the nuclear–electronic orbital ~NEO! framework is presented. In the NEO approach, specified nuclei are treated quantum mechanically on the same level as the electrons, and mixed nuclear–electronic wave functions are calculated variationally with molecular orbital methods. Both electronic and nuclear molecular orbitals are expressed as linear com...