Ghent University Academic Bibliography

Show Sort by

Your filters: cql: parent exact "COMPUTATIONAL AND THEORETICAL CHEMISTRY"

Mark
Strategies for extending geminal-based wavefunctions : open shells and beyond

Paul A Johnson, Peter A Limacher, Taewon D Kim, Michael Richer, Ramon Alain Miranda-Quintana, Farnaz Heidar Zadeh (UGent) , Paul W Ayers, Patrick Bultinck (UGent) , Stijn De Baerdemacker (UGent) and Dimitri Van Neck (UGent)

(2017) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1116. p.207-219
Mark
- journalArticle
- A1
- open access
Bonding in B₂ and B₂⁺ : insights from full configuration interaction and valence bond studies

Zahid Rashid, Joop H van Lenthe and Remco Havenith (UGent)

(2017) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1116. p.92-95
Mark
- journalArticle
- A1
- open access
A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

Meilani Wibowo, Ria Broer and Remco Havenith (UGent)

(2017) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1116. p.190-194
Mark
- journalArticle
- A1
- open access
A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

Patrick Bultinck (UGent) , Dylan Jayatilaka and Carlos Cardenas

(2015) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1053. p.106-111
Mark
More insight in multiple bonding with valence bond theory

Kevin Hendrickx (UGent) , Benoît Braida, Patrick Bultinck (UGent) and Philippe Charles Hiberty

(2015) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1053. p.180-188
Mark
- journalArticle
- A1
- open access
Six questions on topology in theoretical chemistry

Paul W Ayers, Russell J Boyd, Patrick Bultinck (UGent) , Michel Caffarel, Ramon Carbó-Dorca, Mauro Causá, Jerzy Cioslowski, Julia Contreras-Garcia, David L Cooper, Philip Coppens, et al.

(2015) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1053. p.2-16
Mark
- journalArticle
- A1
- open access
Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers

Hilde D de Gier, Bernd J Rietberg, Ria Broer and Remco Havenith (UGent)

(2014) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1040. p.202-211
Mark
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Paul Johnson (UGent) , Paul W Ayers, Peter A Limacher, Stijn De Baerdemacker (UGent) , Dimitri Van Neck (UGent) and Patrick Bultinck (UGent)

(2013) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1003. p.101-113
Mark
Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

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

(2013) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1003. p.50-54
Mark
- journalArticle
- A1
- open access
Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: exploiting translational invariance and parity

Brecht Verstichel (UGent) , Helen van Aggelen (UGent) , Ward Poelmans (UGent) , Sebastian Wouters (UGent) and Dimitri Van Neck (UGent)

(2013) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1003. p.12-21

Academic Bibliography

Strategies for extending geminal-based wavefunctions : open shells and beyond

Bonding in B₂ and B₂⁺ : insights from full configuration interaction and valence bond studies

A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

A problematic issue for atoms in molecules: impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

More insight in multiple bonding with valence bond theory

Six questions on topology in theoretical chemistry

Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers

A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: exploiting translational invariance and parity

Contents

Support

Contact