Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems
Vancoillie, Steven, Zhao, Hailiang, Tran, Van Tan, Hendrickx, Marc F. A, Pierloot, Kristine
Published in Journal of chemical theory and computation (13.12.2011)
Published in Journal of chemical theory and computation (13.12.2011)
Get full text
Journal Article
Effect of the Metal Environment on the Ferromagnetic Interaction in the Co−NC−W Pairs of Octacyanotungstate(V)−Cobalt(II) Three-Dimensional Networks
Clima, Sergiu, Hendrickx, Marc F. A, Chibotaru, Liviu F, Soncini, Alessandro, Mironov, Vladimir, Ceulemans, Arnout
Published in Inorganic chemistry (02.04.2007)
Published in Inorganic chemistry (02.04.2007)
Get full text
Journal Article
Assignment of the Photoelectron Spectra of FeS3 – by Density Functional Theory, CASPT2, and RCCSD(T) Calculations
Tran, Van Tan, Hendrickx, Marc F. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.12.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.12.2011)
Get full text
Journal Article
A New Proposal for the Ground State of the FeO− Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra
Hendrickx, Marc F. A, Anam, Koteswara R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.07.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.07.2009)
Get full text
Journal Article
Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications
Swerts, Ben, Chibotaru, Liviu F, Lindh, Roland, Seijo, Luis, Barandiaran, Zoila, Clima, Sergiu, Pierloot, Kristin, Hendrickx, Marc F. A
Published in Journal of chemical theory and computation (01.04.2008)
Published in Journal of chemical theory and computation (01.04.2008)
Get full text
Journal Article
Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations
Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2019)
Get full text
Journal Article
A CASPT2 Study of the Electronic Spectrum of Hexacyanoosmate(III)
Van den Heuvel, Willem, Hendrickx, Marc F. A, Ceulemans, Arnout
Published in Inorganic chemistry (17.09.2007)
Published in Inorganic chemistry (17.09.2007)
Get full text
Journal Article
Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations
Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.06.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.06.2015)
Get full text
Journal Article
Molecular Structures for FeS4 –/0 As Determined from an ab Initio Study of the Anion Photoelectron Spectra
Tran, Van Tan, Hendrickx, Marc F. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.04.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.04.2013)
Get full text
Journal Article
Magnetic Anisotropy of [Mo(CN)7]4- Anions and Fragments of Cyano-Bridged Magnetic Networks
Chibotaru, Liviu F, Hendrickx, Marc F. A, Clima, Sergiu, Larionova, Joulia, Ceulemans, Arnout
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.08.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.08.2005)
Get full text
Journal Article
[Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties by First-Principles Calculations
Hendrickx, Marc F. A, Clima, S, Chibotaru, L. F, Ceulemans, A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.10.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.10.2005)
Get full text
Journal Article
Ground and Low-Lying Excited States of NbC 3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations
Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2019)
Get full text
Journal Article