Ghent University Academic Bibliography

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Your filters: cql: author="Ayers, Paul W" or (type exact bookEditor and editor="Ayers, Paul W")

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Subsystem constraints in variational second order density matrix optimization : curing the dissociative behavior

Brecht Verstichel (UGent) , Helen van Aggelen (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers and Patrick Bultinck (UGent)

(2010) JOURNAL OF CHEMICAL PHYSICS. 132(11).
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Partitioning of the molecular density matrix over atoms and bonds

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Paul W Ayers and Michel Waroquier (UGent)

(2010) JOURNAL OF CHEMICAL PHYSICS. 132(16).
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Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Paul W Ayers and Michel Waroquier (UGent)

(2010) Frontiers of Density Functional Theory, Abstracts.
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Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series

Helen van Aggelen (UGent) , Brecht Verstichel (UGent) , Patrick Bultinck (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers and David L Cooper

(2010) JOURNAL OF CHEMICAL PHYSICS. 132(11).
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- Conference Paper
- C3
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Chemical verification of variationally optimized second order density matrices

Helen van Aggelen (UGent) , Brecht Verstichel (UGent) , Patrick Bultinck (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers and David L Cooper

(2010) Frontiers of Density Functional Theory, Abstracts.
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- Conference Paper
- C3
Variational optimizaton of the second order density matrix apllied to the dissociation of diatomic molecules

Helen van Aggelen (UGent) , Patrick Bultinck (UGent) , Dimitri Van Neck (UGent) , Brecht Verstichel (UGent) and Paul W Ayers

(2009) Doctoraatssymposium Faculteit Wetenschappen, Abstracts. p.92-92
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Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers, Robert C Morrison and Patrick Bultinck (UGent)

(2009) JOURNAL OF CHEMICAL PHYSICS. 130(19).
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- Conference Paper
- C3
Variational reduced density matrix theory : successes and failures

Paul W Ayers, Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Helen van Aggelen (UGent) and Brecht Verstichel (UGent)

(2009) Computational Chemistry, 7th Canadian conference, Abstracts.
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Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon

Brecht Verstichel (UGent) , Helen van Aggelen (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers and Patrick Bultinck (UGent)

(2009) PHYSICAL REVIEW A. 80(3).
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon Verstraelen (UGent) , Dimitri Van Neck (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2007) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 3(4). p.1420-1434

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Academic Bibliography

Subsystem constraints in variational second order density matrix optimization : curing the dissociative behavior

Partitioning of the molecular density matrix over atoms and bonds

Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series

Chemical verification of variationally optimized second order density matrices

Variational optimizaton of the second order density matrix apllied to the dissociation of diatomic molecules

Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited

Variational reduced density matrix theory : successes and failures

Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

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