ACKS2: atom-condensed Khon Sham DFT approximated to second order
O11
Talk
Conference / event / venue
DFTM2012
Ghent Univeristy, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
V. Van Speybroeck
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
P37
Poster
Conference / event / venue
DFTM2012
Ghent University, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Using density functional theory for estimating force field parameters
P36
Poster
Conference / event / venue
DFTM2012
Ghent University, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Trans effect: withdrawing electrons from the reactive region
P28
Poster
Conference / event / venue
DFTM2012
Ghent University, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Free energy profile of "breathing" flexible porous frameworks
P13
Poster
Conference / event / venue
DFTM2012
Ghent University, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Effect of the (n +1) residue on peptide deamidation
Talk
Conference / event / venue
ACS Spring 2012 National Meeting & Exposition
San Diego, USA
Sunday, 25 March, 2012 to Thursday, 29 March, 2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions
Poster
Conference / event / venue
QCB10
Brussels, Belgium
Friday, 10 February, 2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
P8
Poster
Conference / event / venue
DFTM2012
Gent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Introducing BSSE as an extra energy term in molecular dynamics
WP3/8
Poster
Conference / event / venue
IAP Annual Meeting
Leuven, Belgium
Monday, 21 November, 2011 to Tuesday, 22 November, 2011
Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks
Poster
Conference / event / venue
IAP Annual Meeting
Leuven, Belgium
Monday, 21 November, 2011 to Tuesday, 22 November, 2011
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