Ghent University Academic Bibliography

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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

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

(2014) JOURNAL OF CHEMICAL PHYSICS. 140(21).
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- Journal Article
- A1
Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

Laura Falivene, Albert Poater, Catherine Cazin (UGent) , Christian Slugovc and Luigi Cavallo

(2013) DALTON TRANSACTIONS. 42(20). p.7312-7317
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- Journal Article
- A1
- open access
Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles

Degao Peng, Stephan N Steinmann, Helen van Aggelen (UGent) and Weitao Yang

(2013) JOURNAL OF CHEMICAL PHYSICS. 139(10).
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trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Balazs Pinter, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Paul Geerlings and Frank De Proft

(2013) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 15(40). p.17354-17365
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Stockholder projector analysis: a 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)

(2012) JOURNAL OF CHEMICAL PHYSICS. 136(1).
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 8(9). p.3217-3231
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Physisorption and chemisorption of linear alkenes in zeolites: a combined QM-Pot(MP2//B3LYP:GULP)–statistical thermodynamics study

Cuong Manh Nguyen (UGent) , Bart De Moor (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)

(2011) JOURNAL OF PHYSICAL CHEMISTRY C. 115(48). p.23831-23847
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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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- Journal Article
- A1
- open access
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

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

(2010) JOURNAL OF CHEMICAL PHYSICS. 133(23).
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A theoretical study of the thermodynamics and kinetics of small organosulfur compounds

Aäron Vandeputte (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)

(2009) THEORETICAL CHEMISTRY ACCOUNTS. 123(5-6). p.391-412

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Academic Bibliography

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles

trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Physisorption and chemisorption of linear alkenes in zeolites: a combined QM-Pot(MP2//B3LYP:GULP)–statistical thermodynamics study

Partitioning of the molecular density matrix over atoms and bonds

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

A theoretical study of the thermodynamics and kinetics of small organosulfur compounds

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