Search Results - "de Jong, WA"

Leadership practices in collaborative innovation: A study among Dutch school principals by de Jong, WA, Lockhorst, D, de Kleijn, RAM, Noordegraaf, M, van Tartwijk, JWF

“…School principals and teachers are expected to continuously innovate their practices in changing school environments. These innovation processes can be shared…”
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations by Valiev, M., Bylaska, E.J., Govind, N., Kowalski, K., Straatsma, T.P., Van Dam, H.J.J., Wang, D., Nieplocha, J., Apra, E., Windus, T.L., de Jong, W.A.

“…The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and…”
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Open Chemistry, JupyterLab, REST, and quantum chemistry by Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, Jong, Wibe Albert

“…Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that…”
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Thermodynamic Properties of the C 5 , C 6 , and C 8 n -Alkanes from ab Initio Electronic Structure Theory by Pollack, Lisa, Windus, Theresa L., de Jong, Wibe A., Dixon, David A.

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Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication:  Density Functional Studies with Relativistic Effective Core Potentials by de Jong, Wibe A, Aprà, Edoardo, Windus, Theresa L, Nichols, Jeffrey A, Harrison, Robert J, Gutowski, Keith E, Dixon, David A

“…The structures and vibrational frequencies of uranyl carbonates, [UO2(CO3) n ](2-2 n ) and [(UO2)3(CO3)6], - uranyl nitrates, [UO2(NO3) n ](2- n ), and uranyl…”
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Vibrational Spectroscopy of Mass-Selected [UO2(ligand) n ]2+ Complexes in the Gas Phase:  Comparison with Theory by Groenewold, Gary S, Gianotto, Anita K, Cossel, Kevin C, Van Stipdonk, Michael J, Moore, David T, Polfer, Nick, Oomens, Jos, de Jong, Wibe A, Visscher, Lucas

“…The gas-phase infrared spectra of discrete uranyl ([UO2]2+) complexes ligated with acetone and/or acetonitrile were used to evaluate systematic trends of…”
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Heats of Formation of Xenon Fluorides and the Fluxionality of XeF6 from High Level Electronic Structure Calculations by Dixon, David A, de Jong, Wibe A, Peterson, Kirk A, Christe, Karl O, Schrobilgen, Gary J

“…Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for XeF+, XeF-, XeF2, XeF4, XeF5 -, and XeF6 from coupled cluster theory…”
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NWChem: scalable parallel computational chemistry by van Dam, H.J.J., de Jong, W.A., Bylaska, E., Govind, N., Kowalski, K., Straatsma, T.P., Valiev, M.

“…NWChem is a general‐purpose computational chemistry code specifically designed to run on distributed memory parallel computers. The core functionality of the…”
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Methyl Cation Affinities of Rare Gases and Nitrogen and the Heat of Formation of Diazomethane by Dixon, David A, de Jong, Wibe A, Peterson, Kirk A, McMahon, Terrance B

“…The methyl cation affinities of the rare gases have been calculated at 0 and 298 K by using coupled cluster theory including noniterative, quasiperturbative…”
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Atomic many-body effects for the p-shell photoelectron spectra of transition metals by Bagus, P S, Broer, R, de Jong, W A, Nieuwpoort, W C, Parmigiani, F, Sangaletti, L

“…Ab initio theoretical results for the 2p- and 3p-hole states of an Mn(2+) ion are reported in order to determine the importance of atomic contributions to the…”
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Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry by Dixon, David A, de Jong, Peterson, Kirk A, Francisco, Joseph S

“…High-level ab initio electronic structure theory has been used to calculate the heats of formation of CBr, CHBr, and CBr2. The calculations were done at the…”
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Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium by de Jong, W. A., Harrison, R. J., Nichols, J. A., Dixon, D. A.

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Temperature and Isotope Substitution Effects on the Structure and NMR Properties of the Pertechnetate Ion in Water by Cho, Herman, de Jong, Wibe A, McNamara, Bruce K, Rapko, Brian M, Burgeson, Ingrid E

“…The uniquely well-resolved 99Tc NMR spectrum of the pertechnetate ion in liquid water poses a stringent test of the accuracy of ab initio calculations. The…”
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Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR by Pernpointner, M., Visscher, L., de Jong, W. A., Broer, R.

“…The treatment of relativity and electron correlation on an equal footing is essential for the computation of systems containing heavy elements. Correlation…”
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Vaccination against Salmonella enteritidis in Dutch commercial layer flocks with a vaccine based on a live Salmonella gallinarum 9R strain: evaluation of efficacy, safety, and performance of serologic Salmonella tests by Feberwee, A, Vries, T.S. de, Hartman, E.G, Wit, J.J. de, Elbers, A.R.W, Jong, W.A. de

“…This study describes a field trial in which 80 commercial layer flocks, with an increased risk of Salmonella enteritidis (SE) infection and placed on farms…”
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Comment on ''Atomic Many-Body Effects for the p-Shell Photoelectron Spectra of Transition Metals'' - Reply by Bagus, Paul S., Broer, R., De Jong, Wibe A., Nieuwpoort, W. C., Parmigiani, F., Sangaletti, L.

“…The comment by Taguchi et al. on our Letter about the importance of atomic contributions to the 2p and 3p x-ray photoelectron spectra (XPS) of ionic transition…”
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Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium by de Jong, W.A., Harrison, R.J., Nichols, J.A., Dixon, D.A.

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Results of a Salmonella enteritidis vaccination field trial in broiler-breeder flocks in The Netherlands by Feberwee, A, Vries, T.S. de, Elbers, A.R.W, Jong, W.A. de

“…From August 1995 until December 1997, the effect of adding Salmonella enteritidis (SE) vaccination to a certified standardized biosecurity program in a…”
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Theoretical study of the crystal field excitations in CoO by de Graaf, C., de Jong, W.A., Broer, R., Nieuwpoort, W.C.

“…A theoretical investigation of the crystal field excitations in CoO is presented. Special attention is given to the excitation energy of the 4 A 2 g state. In…”
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