L
Louis Versluis
Researcher at University of Calgary
Publications - 11
Citations - 1571
Louis Versluis is an academic researcher from University of Calgary. The author has contributed to research in topics: Catalysis & Hydroformylation. The author has an hindex of 9, co-authored 11 publications receiving 1548 citations.
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Journal ArticleDOI
The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
Louis Versluis,Tom Ziegler +1 more
TL;DR: In this paper, an algorithm based on numerical integration was proposed for the evaluation of analytical energy gradients within the Hartree-Fock-Slater (HFS) method.
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Calculation of harmonic frequencies and harmonic force fields by the hartree‐fock‐slater method
TL;DR: In this article, Hartree-Fock-Slater (HFS) calculations on harmonic frequencies and force constants of H2O, H2S, NH3, PH3, CH4, SiH4, and C2H4 were presented.
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A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4
TL;DR: In this paper, the strength of metal ligand bonds in early and late transition metal systems was analyzed in terms of electronic and steric factors, and the order of the D (TiL) bond strength was calculated to be O(453) > OCH 3 (427) > CN(410) > NH 2 (365) > SH(283) > CH 3 (268) > H(251) > SiH 3 (211) > PH 2 (191) >
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Migratory aptitude of hydride and methyl towards carbon monoxide, thiocarbonyl, and carbene in RMn(CO)4XY (XY = CO, CS, CH2; R = H, Me). A theoretical study by the Hartree-Fock-Slater transition-state method
TL;DR: In this paper, a theoretical study based on Hartree-Fock-Slater method has been carried out on the intramolecular migration of hydride and methyl toward CO, CS and CH/sub 2/ in RMn(CO)/sub 4/XY, (R = H, CH, Sub 3/; XY = CO, Sub 2/, CS, CH/Sub 2/), with calculated enthalpies of delta H/sub 6b/ = 71 kJ mol/sup -1/ and delta H+sub 6a/ =
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Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory
TL;DR: In this article, a theoretical study based on density functional theory has been carried out on the CO dissociation of HCo(CO)/sub 4/ and the migratory insertion reaction RCo( CO)/sub4/ /yields/ RC(O)Co(Co)/sub 3/ for R = H and R = CH/sub 3/, respectively.