S. Vancoillie

发表

Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases.

F. Neese, U. Ryde, E. Solomon, 2010, The journal of physical chemistry. B.

A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes.

K. Pierloot, Q. Phung, S. Vancoillie, 2012, Journal of chemical theory and computation.

Electronic spectra of N-heterocyclic pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory.

K. Pierloot, A. Formiga, S. Vancoillie, 2013, Inorganic chemistry.

Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).

P. Malmqvist, K. Pierloot, S. Vancoillie, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex

K. Pierloot, S. Vancoillie, 2009 .

Copper corroles: the question of noninnocence.

K. Pierloot, Hailiang Zhao, Steven Vancoillie, 2010, Inorganic chemistry.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes

Aggelos Avramopoulos, Heribert Reis, Steven Vancoillie, 2013, Chemistry.

Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.

F. Neese, L. Rulíšek, K. Pierloot, 2009, The journal of physical chemistry. A.

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study.

Luis Serrano-Andrés, Laura Gagliardi, Steven Vancoillie, 2011, Journal of chemical theory and computation.

Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins.

A. Ceulemans, M. Nguyen, K. Pierloot, 2012, The journal of physical chemistry. A.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems.

K. Pierloot, M. Hendrickx, Hailiang Zhao, 2011, Journal of chemical theory and computation.

Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase.

Mickaël G. Delcey, R. Lindh, U. Ryde, 2014, Physical chemistry chemical physics : PCCP.

Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study

G. Pourtois, J. Swerts, A. Delabie, 2013 .

Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory.

K. Pierloot, S. Vancoillie, 2006, The Journal of chemical physics.

Parallelization of a multiconfigurational perturbation theory

Roland Lindh, Valera Veryazov, Victor Vysotskiy, 2013, J. Comput. Chem..

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

P. Malmqvist, V. Veryazov, S. Vancoillie, 2016, Journal of chemical theory and computation.

Multiconfigurational g tensor calculations as a probe for the covalency of the copper-ligand bonds in copper(II) complexes: [CuCl4]2-, [Cu(NH3)4]2+, and plastocyanin.

K. Pierloot, Steven Vancoillie, S. Vancoillie, 2008, The journal of physical chemistry. A.

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models.

K. Pierloot, M. Radoń, Hailiang Zhao, 2010, Journal of chemical theory and computation.

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.

K. Pierloot, S. Vancoillie, 2008, The Journal of chemical physics.

Black aortic valve and coronary arteries in liver transplantation patient: case report

C. Bourgain, J. Roosen, S. Vancoillie, 2023, The Cardiothoracic Surgeon.

Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies

G. Pourtois, A. Delabie, K. Pierloot, 2012, Theoretical Chemistry Accounts.

Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions.

K. Pierloot, Q. Phung, S. Vancoillie, 2014, Journal of chemical theory and computation.

Parallelization of a multiconfigurational perturbation theory

Mickaël G. Delcey, P. Malmqvist, R. Lindh, 2013, J. Comput. Chem..

A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes.

K. Pierloot, Q. Phung, S. Vancoillie, 2012, Journal of chemical theory and computation.