|
|
|
|
|
Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala and Eduardo Fabiano
We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bulk s...
ver más
|
|
|
|
|
|
|
|
|
|
|
Francesco Trequattrini, Anna Celeste, Francesco Capitani, Oriele Palumbo, Adriano Cimini and Annalisa Paolone
The infrared absorption spectrum of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (EMI?TfO) was investigated at ambient pressure and variable temperatures between 120 and 330 K, or at room temperature and variable pressures up to 10 GPa. Upon coo...
ver más
|
|
|
|
|
|
|
|
|
|
|
Nadezhda N. Nikitina,Daria A. Pichugina,Alexander V. Oleynichenko,Oxana N. Ryzhova,Kirill E. Kopylov,Vladimir V. Krotov,Nikolay E. Kuz?menko
Pág. 83 - 88
High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been used to assess the performance of a variety of exchange-correlation functionals for the calculation of structures and energies of small models of thiolate-protected gold ...
ver más
|
|
|
|
|
|
|
|
|
|
|
Nelson H. Morgon, Srijit Biswas, Surajit Duari and Aguinaldo R. de Souza
Methyl trifluoromethanesulfonate was found to catalyze the reaction of the nucleophilic substitution of the hydroxyl group of alcohols by N-heterocycles followed by X- to N- alkyl group migration (X = O, S) to obtain N-functionalized benzoxazolone, benzo...
ver más
|
|
|
|
|
|