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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 3, 2017
The Transferability of Topologically Partitioned Electron Correlation Energies in Water ClustersArnaldo F Silva, Mark A Vincent, James L McDonagh, et al.Dalton Transactions (Cambridge, England : 2003)|April 24, 2014
Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT studyAllan Young, Mark A Vincent, Ian H Hillier, et al.Journal of Chemical Theory and Computation|December 7, 2017
Machine Learning of Dynamic Electron Correlation Energies from Topological AtomsJames L McDonagh, Arnaldo F Silva, Mark A Vincent, et al.The Journal of Chemical Physics|February 6, 2008
The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculationsMark A Vincent, Ian H Hillier, Claudio A Morgado, et al.The Journal of Physical Chemistry. A|September 13, 2018
Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-MoleculesVincent Tognetti, Arnaldo F Silva, Mark A Vincent, et al.Physical Chemistry Chemical Physics : PCCP|December 14, 2007
The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion correctionsJonathan P McNamara, Raman Sharma, Mark A Vincent, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 26, 2012
Lithium choreography: intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculationsAnne M Fournier, Christopher J Nichols, Mark A Vincent, et al.The Journal of Organic Chemistry|October 10, 2006
Quantifying the reactivity of a remarkably long-lived difluorinated enol in acidic methanol via solution kinetics and electronic structure calculationsGerry A Griffith, Ian H Hillier, Jonathan M Percy, et al.Physical Chemistry Chemical Physics : PCCP|November 4, 2008
Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactionsRajesh K Raju, Anitha Ramraj, Mark A Vincent, et al.Physical Chemistry Chemical Physics : PCCP|February 12, 2009
Which density functional should be used to study actinyl complexes?Jonathan P Austin, Neil A Burton, Ian H Hillier, et al.Pageof 5