P.W. Ayers

Nonstandard N-representability constraints and their application to chemical and physical systems

D. Van Neck, B. Verstichel, H. van Aggelen, P. Bultinck, P.W. Ayers
http://abstracts.acs.org/chem/242nm/program/view.php (188-PHYS)
Invited talk

Conference / event / venue 

ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics
Denver, USA
Sunday, 28 August, 2011 to Thursday, 1 September, 2011

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier
Poster

Conference / event / venue 

11th International Conference on Theoretical Aspects of Catalysis
Berlin, Germany
Sunday, 11 June, 2006 to Wednesday, 14 June, 2006

Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve

H. van Aggelen, B. Verstichel, P.W. Ayers, P. Bultinck, D.L. Cooper, D. Van Neck
Poster

Conference / event / venue 

Workshop on Quantum Marginals and Density Matrices
Toronto, Canada
Monday, 27 July, 2009 to Friday, 31 July, 2009

New developments in the parameterization of force fields based on ab initio training data

T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier
http://www.cecam.org/workshop-4-55.html?presentation_id=1290
Talk

Conference / event / venue 

CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials
Lyon, France
Monday, 28 August, 2006 to Thursday, 31 August, 2006

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