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Journal of Chemical Information and Modeling
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April 2, 2010
Binding of pollutant aromatics on carbon nanotubes and graphite
Anitha Ramraj, Ian H Hillier
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 methods
Mark A Vincent, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2007
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
Jonathan P McNamara, Ian H Hillier
Journal of Chemical Information and Modeling
|
August 5, 2014
Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation
Mark A Vincent, Ian H Hillier
Chemical Communications (Cambridge, England)
|
December 1, 2005
The solvated fluoride anion can be a good nucleophile
Mark A Vincent, Ian H Hillier
Current Pharmaceutical Design
|
August 17, 2013
Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques
Richard A Bryce, Ian H Hillier
Journal of the American Chemical Society
|
January 16, 2003
Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies
Iñaki Morao, Jonathan P McNamara, Ian H Hillier
The Journal of Physical Chemistry. A
|
April 5, 2008
Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations
Mahesh Sundararajan, Andrew J Campbell, Ian H Hillier
The Journal of Physical Chemistry. B
|
April 26, 2007
Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds
Mahesh Sundararajan, Ian H Hillier, Neil A Burton
Journal of Molecular Graphics & Modelling
|
August 27, 2005
Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins
Jonathan P McNamara, Mahesh Sundararajan, Ian H Hillier
Page
of 8
Search research articles
Search
Showing results (1-10 of 75) with videos related to
Sort By:
Page
of 8
Journal of Chemical Information and Modeling
|
April 2, 2010
Binding of pollutant aromatics on carbon nanotubes and graphite
Anitha Ramraj, Ian H Hillier
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 methods
Mark A Vincent, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2007
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
Jonathan P McNamara, Ian H Hillier
Journal of Chemical Information and Modeling
|
August 5, 2014
Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation
Mark A Vincent, Ian H Hillier
Chemical Communications (Cambridge, England)
|
December 1, 2005
The solvated fluoride anion can be a good nucleophile
Mark A Vincent, Ian H Hillier
Current Pharmaceutical Design
|
August 17, 2013
Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques
Richard A Bryce, Ian H Hillier
Journal of the American Chemical Society
|
January 16, 2003
Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies
Iñaki Morao, Jonathan P McNamara, Ian H Hillier
The Journal of Physical Chemistry. A
|
April 5, 2008
Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations
Mahesh Sundararajan, Andrew J Campbell, Ian H Hillier
The Journal of Physical Chemistry. B
|
April 26, 2007
Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds
Mahesh Sundararajan, Ian H Hillier, Neil A Burton
Journal of Molecular Graphics & Modelling
|
August 27, 2005
Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins
Jonathan P McNamara, Mahesh Sundararajan, Ian H Hillier
Page
of 8