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Physical Chemistry Chemical Physics : PCCP|January 20, 2011
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methodsMark A Vincent, Ian H HillierJournal of Chemical Information and Modeling|August 5, 2014
Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvationMark A Vincent, Ian H HillierChemical Communications (Cambridge, England)|December 1, 2005
The solvated fluoride anion can be a good nucleophileMark A Vincent, Ian H HillierPhysical Chemistry Chemical Physics : PCCP|January 12, 2007
Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?Claudio Morgado, Mark A Vincent, Ian H Hillier, et al.Dalton Transactions (Cambridge, England : 2003)|July 23, 2009
The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methodsJonathan P Austin, Mahesh Sundararajan, Mark A Vincent, et al.Chemical Communications (Cambridge, England)|January 18, 2013
Reversible aryl migrations in metallated ureas: controlled inversion of configuration at a quaternary carbon atomDaniel J Tetlow, Mark A Vincent, Ian H Hillier, et al.Dalton Transactions (Cambridge, England : 2003)|April 7, 2010
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydrataseMark A Vincent, Ian H Hillier, Ganga Periyasamy, et al.Dalton Transactions (Cambridge, England : 2003)|May 8, 2010
Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) studyShanthi Pandian, Mark A Vincent, Ian H Hillier, et al.Dalton Transactions (Cambridge, England : 2003)|December 17, 2010
Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculationsIan H Hillier, Shanthi Pandian, Jonathan M Percy, et al.Physical Chemistry Chemical Physics : PCCP|October 19, 2010
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureasJonathan Clayden, Ulrich Hennecke, Mark A Vincent, et al.Pageof 9