Search Results - "Vancoillie, Steven"

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models by Vancoillie, Steven, Zhao, Hailiang, Radoń, Mariusz, Pierloot, Kristine

“…The accuracy of the relative spin-state energetics of three small FeII or FeIII heme models from multiconfigurational perturbation theory (CASPT2) and density…”
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study by Sauri, Vicenta, Serrano-Andrés, Luis, Shahi, Abdul Rehaman Moughal, Gagliardi, Laura, Vancoillie, Steven, Pierloot, Kristine

“…The recently developed second-order perturbation theory restricted active space (RASPT2) method has been benchmarked versus the well-established complete…”
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Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2) by Vancoillie, Steven, Malmqvist, Per-Åke, Pierloot, Kristine

“…The computation of the electronic g tensor by two multireference methods is presented and applied to a selection of molecules including CN, BO, AlO, GaO, InO,…”
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Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases by Vancoillie, Steven, Chalupský, Jakub, Ryde, Ulf, Solomon, Edward I, Pierloot, Kristine, Neese, Frank, Rulíšek, Lubomír

“…EPR spectroscopy has proven to be an indispensable tool in elucidating the structure of metal sites in proteins. In recent years, experimental EPR data have…”
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Fourteen-Electron Ring Model and the Anomalous Magnetic Circular Dichroism of meso-Triarylsubporphyrins by Vancoillie, Steven, Hendrickx, Marc, Nguyen, Minh Tho, Pierloot, Kristine, Ceulemans, Arnout, Mack, John, Kobayashi, Nagao

“…The MCD spectra of meso-triarylsubporphyrins show a sign anomaly which is correlated with the acceptor properties of the aryl substituent. From the spectra,…”
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Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies by Phung, Quan Manh, Vancoillie, Steven, Delabie, Annelies, Pourtois, Geoffrey, Pierloot, Kristine

“…RuCp 2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly…”
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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 by Vancoillie, Steven, Pierloot, Kristine

“…Calculations of the g tensor of three copper(II) complexes [Cu(NH3)4]2+, [CuCl4]2-, and plastocyanin are presented. Two different sum-over-states-based…”
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Copper Corroles: the Question of Noninnocence by Pierloot, Kristine, Zhao, Hailiang, Vancoillie, Steven

“…In this paper, the results are presented from a comparative study of the electronic and geometric structure of copper correles by means of either density…”
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table by Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland

“…In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version…”
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Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory by Vancoillie, Steven, Malmqvist, Per Åke, Veryazov, Valera

“…The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to…”
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A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes by Phung, Quan Manh, Vancoillie, Steven, Pierloot, Kristine

“…The heterolytic dissociation enthalpy of a series of first-row metallocenes M(C5H5)2, M = V, Mn, Fe, and Ni, was studied by (restricted) multiconfigurational…”
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems by Vancoillie, Steven, Zhao, Hailiang, Tran, Van Tan, Hendrickx, Marc F. A, Pierloot, Kristine

“…A series of model transition-metal complexes, CrF6, ferrocene, Cr(CO)6, ferrous porphin, cobalt corrole, and FeO/FeO–, have been studied using second-order…”
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Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions by Phung, Quan Manh, Vancoillie, Steven, Pierloot, Kristine

“…The bond dissociation energy of a series of metallocenium ions, i.e., the energy difference of the reaction MCp2 + → MCp+ + Cp· (with M = Ti, V, Cr, Mn, Fe,…”
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Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase by Delcey, Mickaël G, Pierloot, Kristine, Phung, Quan M, Vancoillie, Steven, Lindh, Roland, Ryde, Ulf

“…We have studied the geometry and singlet-triplet energy difference of two mono-nuclear Ni(2+) models related to the active site in [NiFe] hydrogenase…”
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Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes by Coe, Benjamin J., Avramopoulos, Aggelos, Papadopoulos, Manthos G., Pierloot, Kristine, Vancoillie, Steven, Reis, Heribert

“…Static excited‐state polarisabilities and hyperpolarisabilities of three RuII ammine complexes are computed at the density functional theory (DFT) and several…”
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Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations by Vancoillie, Steven, Rulíšek, Lubomír, Neese, Frank, Pierloot, Kristine

“…The structural, electronic and magnetic properties of two different models of the heterospin polymer chain complexes of Cu2+ hexafluoroacetylacetonate with two…”
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A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex by Vancoillie, Steven, Pierloot, Kristine

“…We have studied the electronic structure (ground and excited states) and g matrix of a model compound for oxomolybdenum enzymes featuring the MoO–dithiolate…”
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Electronic Spectra of N‑Heterocyclic Pentacyanoferrate(II) Complexes in Different Solvents, Studied by Multiconfigurational Perturbation Theory by Formiga, André Luiz Barboza, Vancoillie, Steven, Pierloot, Kristine

“…Ligand-field and charge-transfer spectra of N-heterocyclic pentacyanoferrate(II) complexes [Fe(CN)5L] n− were investigated using multiconfigurational…”
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Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study by Phung, Quan Manh, Vancoillie, Steven, Pourtois, Geoffrey, Swerts, Johan, Pierloot, Kristine, Delabie, Annelies

“…Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental…”
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Parallelization of a multiconfigurational perturbation theory by Vancoillie, Steven, Delcey, Mickaël G., Lindh, Roland, Vysotskiy, Victor, Malmqvist, Per-Åke, Veryazov, Valera

“…In this work, we present a parallel approach to complete and restricted active space second‐order perturbation theory, (CASPT2/RASPT2). We also make an…”
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