Search Results - "Vercauteren, D.P."

Confinement in molecular sieves: The pioneering physical concepts by Lucas, A.A., Derycke, I., Lambin, Ph, Vigneron, J.-P., Leherte, L., Elanany, M., André, J.-M., Larin, A.V., Vercauteren, D.P.

“…The aim of this contribution is to recall the pioneering physical concepts of confinement proposed by Eric Derouane, which have influenced more than 20 years…”
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Fragment-based prediction of cytochromes P450 2D6 and 1A2 inhibition by recursive partitioning by Burton, J., Danloy, E., Vercauteren, D.P.

“…The evaluation of the ADME (absorption, distribution, metabolism, and excretion) properties of drug candidates is an important stage in drug discovery. To…”
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The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study by Elanany, M., Vercauteren, D.P., Kubo, M., Miyamoto, A.

“…The relative strength for Brønsted acid sites of isomorphously substituted H-MeAlPO-5 molecular sieves (Me = Si, Ti, or Zr) is investigated using density…”
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H-MOR : Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation by ELANANY, M, VERCAUTEREN, D. P, KOYAMA, M, KUBO, M, SELVAM, P, BROCLAWIK, E, MIYAMOTO, A

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Periodic DFT computation of rotational barriers for linear molecules in zeolites: Validation via zero-point energies and isotopic heat difference values of adsorbed H2/D2 by Rybakov, A.A., Trubnikov, D.N., Vercauteren, D.P., Larin, A.V.

“…A climbing image nudged elastic band (cNEB) algorithm was applied on the basis of density functional theory (DFT) calculations of the rotational barriers of…”
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Influence of oxide support on Pd properties: A gain for O diffusion versus minor impact for CH4 dissociation by Rybakov, A.A., Bryukhanov, I.A., Larin, A.V., Todorova, S., Vercauteren, D.P., Zhidomirov, G.M.

“…[Display omitted] •Chemi- or physisorbed O2 species promote atomic O diffusion from c(2 × 2) model to Pd.•Small changes of CH4 dissociation barrier correspond…”
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Theoretical identification of carbonate geometry in zeolites from IR spectra by Larin, A.V., Bryukhanov, I.A., Rybakov, A.A., Kovalev, V.L., Vercauteren, D.P.

“…The splitting of symmetric and asymmetric vibrations of CO32- can serve as fingerprint for diversified CO32- geometries. A couple of DFT functionals is tested…”
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Ion-exchanged binuclear Ca₂OX clusters, X = 1-4, as active sites of selective oxidation over MOR and FAU zeolites by Larin, A.V, Zhidomirov, G.M, Trubnikov, D.N, Vercauteren, D.P

“…A new series of calcium oxide clusters Ca₂OX (X = 1-4) at cationic positions of mordenite (MOR) and faujasite (FAU) is studied via the isolated cluster…”
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DFT analysis of propane cyclization over binuclear Ga-clusters in mordenite by Larin, A.V., Zhidomirov, G.M., Trubnikov, D.N., Vercauteren, D.P.

“…A theoretical evidence of a possibility of the cyclization of propane over Ga-form zeolites is clearly proven for the first time. Molecular and dissociative…”
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Electric field convergence versus atomic basis sets in all-siliceous zeolites by Larin, A.V, Trubnikov, D.N, Vercauteren, D.P

“…The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals…”
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H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH 3 protonation–deprotonation by Elanany, M., Vercauteren, D.P., Koyama, M., Kubo, M., Selvam, P., Broclawik, E., Miyamoto, A.

“…The adsorption energies of NH 3 on Brønsted acid sites in the main channel, side pocket, and double four-membered rings of H-MOR are investigated using DFT…”
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Simple theoretical estimation of the dielectric strength of gases by Meurice, N., Sandre, E., Aslanides, A., Vercauteren, D.P.

“…Understanding how a gas is able to strongly insulate electric devices is certainly of great importance to the electrical engineering community. More precisely,…”
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Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density by Becue, A., Meurice, N., Leherte, L., Vercauteren, D.P.

“…The aim of our study is the development of a method for calculating the interface of dimerization of protein–protein complexes based on simplified…”
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Lower order atomic multipole moments of the oxygen atoms of “small size” H-form aluminosilicate frameworks by Larin, A.V, Vercauteren, D.P

“…The geometries of all possible SiO(H)Al Brönsted centres within five hydrogen form (H-form) aluminosilicate frameworks, ABW, CAN, CHA, EDI, and NAT, were…”
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Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves by Larin, A.V., Vercauteren, D.P.

“…Distributed multipole analysis on the basis of periodic Hartree–Fock (PHF)-type calculations, using the CRYSTAL95 code is applied to 12 aluminophosphate…”
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Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations by Jousse, F., Leherte, L., Vercauteren, D.P.

“…We have investigated the minimum energy positions and the short time self-diffusion of butene isomers in 6 zeolite structures: TON, MTT, MEL, MFI, FER, and…”
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Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites by Larin, A.V, Leherte, L, Vercauteren, D.P

“…Distributed multipole analysis on the basis of periodic Hartree–Fock (PHF) calculations, using the CRYSTAL code, is applied to 12 all-siliceous zeolite models,…”
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Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite A framework by Larin, A.V., Jousse, F., Leherte, L., Vercauteren, D.P.

“…An iterative numerical procedure is proposed to evaluate the variation of the dependence versus the internuclear distance of several molecular properties…”
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Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites by Larin, A.V., Vercauteren, D.P.

“…Distributed multipole analysis on the basis of periodic Hartree–Fock (PHF) calculations, using the CRYSTAL code, is applied to 13 all-siliceous zeolite with a…”
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A reversible monoamine oxidase inhibitor, Toloxatone: comparison of its physicochemical properties with those of other inhibitors including Brofaromine, Harmine, R40519 and Moclobemide by Moureau, F, Wouters, J, Depas, M, Vercauteren, D.P., Durant, F, Ducrey, F, Koenig, J.J., Jarreau, F.X.

“…Reversible, competitive and selective monoamine oxidase A inhibitors (MAO AIs) are an exciting new type of anti-depressants with a safe profile. The mechanism…”
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