Search Results - "Neck, D"

On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study by Bonny, G., Terentyev, D., Bakaev, A., Zhurkin, E.E., Hou, M., Van Neck, D., Malerba, L.

“…Radiation-induced embrittlement of bainitic steels is the lifetime limiting factor of reactor pressure vessels in existing nuclear light water reactors. The…”
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Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study by Bakaev, A., Terentyev, D., Bonny, G., Klaver, T.P.C., Olsson, P., Van Neck, D.

“…•The interaction of Mo, W, Nb, Ta, V, Mn, Si with point and extended defects is characterized.•Mn and Si exhibit peculiar interaction with both point and…”
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Dislocation mechanism of deuterium retention in tungsten under plasma implantation by Dubinko, V I, Grigorev, P, Bakaev, A, Terentyev, D, van Oost, G, Gao, F, Van Neck, D, Zhurkin, E E

“…We have developed a new theoretical model for deuterium (D) retention in tungsten-based alloys on the basis of its being trapped at dislocations and…”
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Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels by Bakaev, A., Terentyev, D., He, X., Zhurkin, E.E., Van Neck, D.

“…Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits…”
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Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe by Bakaev, A, Terentyev, D, He, X, Van Neck, D

“…The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction…”
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STANDARDS OF CARE Anaesthesia guidelines for dogs and cats by Warne, LN, Bauquier, SH, Pengelly, J, Neck, D, Swinney, G

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Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? by Speybroeck, V. Van, Vansteenkiste, P., Neck, D. Van, Waroquier, M.

“…In this Letter, we unravel the origin of the good-behavior of the one-dimensional hindered rotor model to describe the partition function and derived…”
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The Significance of Parameters in Charge Equilibration Models by Verstraelen, T, Bultinck, P, Van Speybroeck, V, Ayers, P. W, Van Neck, D, Waroquier, M

“…Charge equilibration models such as the electronegativity equalization method (EEM) and the split charge equilibration (SQE) are extensively used in the…”
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Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study by Terentyev, D., Bakaev, A., Van Neck, D., Zhurkin, E. E.

“…Atomistic calculations are performed to investigate plastic slip in the <1 1 1>{3 2 1} system in body-centred cubic iron. Several modern interatomic…”
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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach by Ghysels, A, Van Neck, D, Brooks, B R, Van Speybroeck, V, Waroquier, M

“…In a previous paper [Ghysels et al., J. Chem. Phys. 126, 224102 (2007)] the mobile block Hessian (MBH) approach was presented. The method was designed to…”
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SU‐E‐T‐97: Intra and Inter Variability in Beam Data Commissioning among Water Phantom Scanning Systems by Das, I, Chu, C, Conlon, J, Neck, D, Gibbons, J

“…Purpose: There are many water‐phantom scanning systems with advanced features to collect accurate commissioning data. However the intra‐ and inter‐variability…”
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Saturation of nuclear matter and short-range correlations by Dewulf, Y, Dickhoff, W H, Van Neck, D, Stoddard, E R, Waroquier, M

“…A fully self-consistent treatment of short-range correlations in nuclear matter is presented. Different implementations of the determination of the nucleon…”
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Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms by Peirs, K., Van Neck, D., Waroquier, M.

“…A simple algorithm is presented to derive accurately the exchange-correlation potential in the density functional theory (DFT) from the electron density. The…”
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Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach by Ghysels, A, Van Speybroeck, V, Verstraelen, T, Van Neck, D, Waroquier, M

“…In an earlier paper, the authors have developed a new method, the mobile block Hessian (MBH), to accurately calculate vibrational modes for partially optimized…”
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Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I) by Van Speybroeck, V., Van Neck, D., Waroquier, M., Wauters, S., Saeys, M., Marin, G. B.

“…Ab initio density functional theory calculations have been carried out on a model reaction involved in coke formation during the thermal cracking of…”
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules by Ghysels, A, Van Speybroeck, V, Pauwels, E, Van Neck, D, Brooks, B. R, Waroquier, M

“…In an earlier work, the authors developed a new method, the mobile block Hessian (MBH) approach, to accurately calculate vibrational modes for partially…”
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Facilitating 3D Image Guided Treatment Planning of Shielded Tandem and Ovoid-based, Gynecological Brachytherapy Utilizing MVCT by Kemp, J, Price, M.J, Gifford, K.A, Parker, B.C, Mason, B, Rechner, L, Neck, D, Ferachi, K, Gibbons, J, Matthews, K

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SU‐E‐T‐415: Investigation of VMAT Patient Specific Quality Assurance Action Levels by Mancuso, G, Fontenot, J, Parker, B, Neck, D, González, G, Gibbons, J

“…Purpose: To examine the appropriateness of patient specific IMRT quality assurance (QA) action levels for use in VMAT QA. Methods: QA measurements were…”
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Nonlocal extension of the dispersive optical model to describe data below the Fermi energy by Dickhoff, W. H., Van Neck, D., Waldecker, S. J., Charity, R. J., Sobotka, L. G.

“…Present applications of the dispersive-optical-model analysis are restricted by the use of a local but energy-dependent version of the generalized Hartree-Fock…”
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Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) by Van Speybroeck, V, Van Neck, D, Waroquier, M

“…The reaction kinetics of two radical reactions that are important for coke formation during the thermal cracking of hydrocarbons is studied by transition-state…”
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