Quan Phung
Contact
Dr. Quan Phung
KU Leuven
Celestijnenlaan 200F
3001 Leuven
Belgium
website,
mail
Expertise
Metals: Mn,
Fe,
Ru
Techniques: DFT, CCSD(T), CASSCF/CASPT2, NEVPT2
Resources: Supercomputing VSC Belgium
Recent publications
Q.M. Phung, S. Vancoillie, and K. Pierloot
"Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions"
J. Chem. Theory Comput. 2014, 10, 3681-3688
[abstract]
DOI: 10.1021/ct500376c
Q.M. Phung, S. Vancoillie, and K. Pierloot
"A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes"
J. Chem. Theory Comput. 2012, 8, 883-892
[abstract]
DOI: 10.1021/ct200875m
Q.M. Phung, S. Vancoillie, A. Delabie, G. Pourtois, and K. Pierloot
"Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies"
Theor. Chem. Acc. 2012, 131
[abstract]
DOI: 10.1007/s00214-012-1238-3
M.G. Delcey, K. Pierloot, Q.M. Phung, S. Vancoillie, R. Lindh, and U. Ryde
"Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase"
Phys. Chem. Chem. Phys. 2014, 16, 7927-7938
[abstract]
DOI: 10.1039/c4cp00253a
