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Now showing items 1-50 of 133
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Young modulus of crystalline polyethylene from ab initio molecular dynamics Hageman, J.C.L.; Meier, R.J.; Heinemann, M.; Groot, R.A. de1997, Article / Letter to editor (Macromolecules, vol. 30, iss. 19, (1997), pp. 5953-5957) -
Work function anisotropy and surface stability of half-metallic CrO2 2008, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 77, iss. 16, (2008), pp. 165109)
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Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey Havenith, R.W.A. ; Walree, C.A. van; Marsman, A.W.; Lenthe, J.H. van; Jenneskens, L.W.2007, Article / Letter to editor (PCCP Physical Chemistry Chemical Physics, vol. 9, iss. 11, (2007), pp. 1312-1317)
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Wavefunction character of the F-center in table salt 2008, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 20, iss. 7, (2008), pp. 075219) -
Tuning the phase transition in transition-metal-based magnetocaloric compounds Miao, X.F.; Caron, L.; Roy, P.; Dung, N.H.; Zhang, L.; Kockelmann, W.A.; Groot, R.A. de ; Dijk, N.H. van; Bruck, E.2014, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 89, iss. 17, (2014))
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Tuning the Hydrogen Storage in Magnesium Alloys Er, S.; Wijs, G.A. de ; Brocks, G.2010, Article / Letter to editor (Journal of Physical Chemistry Letters, vol. 1, iss. 13, (2010), pp. 1982-1986)
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Tunable spin transport in CrAs: Role of correlation effects 2005, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 71, iss. 8, (2005), pp. 085111-1-085111-5)
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Tunable hydrogen storage in magnesium-transition metal compounds: First-principles calculations Er, S.; Tiwari, D.; Wijs, G.A. de ; Brocks, G.2009, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 79, iss. 2, (2009), pp. 024105)
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Treatise on magnetocaloric MnFe(Si,P) compounds : a first-principles study Roy, P.2016, Dissertation
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Thermodynamic stability of boron: The role of defects and zero point motion 2007, Article / Letter to editor (Journal of the American Chemical Society, vol. 129, iss. 9, (2007), pp. 2458-2465)
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Theoretical study of the stable radicals galvinoxyl, azagalvinoxyl and Wurster's blue perchlorate in the solid state Havenith, R.W.A. ; Wijs, G.A. de ; Attema, J.J. ; Niermann, P.N.L.C.M. ; Speller, Sylvia ; Groot, R.A. de2008, Article / Letter to editor (The Journal of Physical Chemistry A, vol. 112, iss. 33, (2008), pp. 7734-7738)
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Theoretical models of rashba spin splitting in asymmetric SrTiO3-based heterostructures Heeringen, L.W. van; McCollam, A.; de Wijs, G.A. ; Fasolino, A.2017, Article / Letter to editor (Physical Review B, vol. 95, iss. 15, (2017), pp. 1-6, article 155134)
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The role of the hydrogen bonding network for the shear modulus of PIPD Hageman, J.C.L.; Wijs, G.A. de ; Groot, R.A. de ; Klop, E.A.2005, Article / Letter to editor (Polymer : the International Journal for the Science and Technology of Polymers, vol. 46, iss. 21, (2005), pp. 9144-9154)
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The role of connectivity on electronic properties of lead iodide perovskite-derived compounds Kamminga, M.E.; de Wijs, G.A. ; Havenith, R.W.A; Blake, G.R.; Palstra, T.T.M.2017, Article / Letter to editor (Inorganic Chemistry, vol. 56, iss. 14, (2017), pp. 8408-8414)
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The Rich Solid-State Phase Behavior of DL-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions Smets, M.M.H.; Pitak, Mateusz B.; Cadden, Joseph; Kip, Vincent R.; de Wijs, G.A. ; Eck, Ernst R.H. van ; Meekes, H.L.M. ; Vlieg, E. ; Coles, Simon J.; Cuppen, Herma M.2018, Article / Letter to editor (Crystal Growth & Design, vol. 18, iss. 1, (2018), pp. 242-252)
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The phenalenyl motf: A magnetic chameleon Cyranski, M.K.; Havenith, R.W.A. ; Dobrowolski, M.A.; Gray, B.R.; Krygowski, T.M.; Fowler, P.W.; Jenneskens, L.W.2007, Article / Letter to editor (Chemistry : a European Journal, vol. 13, iss. 8, (2007), pp. 2201-2207)
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The nature of electron states in AlN and alpha-Al2O3 2007, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 19, iss. 38, (2007), pp. 386223-386223-6)
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The Influence of Side-Chain Position on the Optoelectronic Properties of a Red-Emitting Conjugated Polymer Lu, L.P.; Finlayson, C.E.; Kabra, D.; Albert-Seifried, S.; Song, M.H.; Havenith, R.W.A. ; Tu, G.L.; Huck, W.T.S. ; Friend, R.H.2013, Article / Letter to editor (Macromolecular Chemistry and Physics, vol. 214, iss. 9, (2013), pp. 967-974)
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The electronic structure of organic-inorganic hybrid compounds: (NH4)(2)CuCl4, (CH3NH3)(2)CuCl4 and (C2H5NH3)(2)CuCl4 2013, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 25, iss. 29, (2013))
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The continuing drama of the half-metal/semiconductor interface 2006, Article / Letter to editor (Journal of Physics D: Applied Physics, vol. 39, iss. 5, (2006), pp. 793-796)
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Synthesis, structure, and catalytic performance of diastereopure five-coordinated NCN-pincer palladium(II) complexes bearing bulky amino acid substituents Gosiewska, S.; Herreras, S.M.; Lutz, M.; Spek, A.L.; Havenith, R.W.A. ; Klink, G.P.M. van; Koten, G van; Klein Gebbink, R.J.M.2008, Article / Letter to editor (Organometallics, vol. 27, iss. 11, (2008), pp. 2549-2559)
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Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites Franssen, W.M.J.; Es, S.G.D. van; Dervisoglu, R.; de Wijs, G.A. ; Kentgens, A.P.M.2016, Article / Letter to editor (Journal of Physical Chemistry Letters, vol. 8, iss. 1, (2016), pp. 61-66)
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Switchable fermi surface sheets in greigite Zhang, B.; Wijs, G.A. de ; Groot, R.A. de2012, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 86, iss. 2, (2012))
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Substituted 4,4 '-stilbenoid NCN-pincer platinum(II) complexes. luminescence and tuning of the electronic and NLO properties and the application in an OLED Batema, G.D.; Lutz, M.; Spek, A.L.; Walree, C.A. van; Donega, C.D.M.; Meijerink, A.; Havenith, R.W.A. ; Perez-Moreno, J.; Clays, K.; Buchel, M.; Dijken, A. van; Bryce, D.L.; Klink, G.P.M. van; Koten, G van et al.2008, Article / Letter to editor (Organometallics, vol. 27, iss. 8, (2008), pp. 1690-1701)
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Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling Brauckmann, J.O.; Zolfaghari, P. ; Verhoef, R.; Klop, E.A.; de Wijs, G.A. ; Kentgens, A.P.M.2016, Article / Letter to editor (Macromolecules, vol. 49, iss. 15, (2016), pp. 5548-5560)
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Structural models of a-Si:H with a low defect concentration: A first-principles molecular dynamics study Jarolimek, K.; Wijs, G.A. de ; Groot, R.A. de ; Zeman, M.2010, Article / Letter to editor (Physica Status Solidi A: Applications and Materials Science, vol. 207, iss. 3, (2010), pp. 605-608)
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Structural arrangements of the ternary metal boride carbide compounds MB2C4 (M = Mg, Ca, La and Ce) from first-principles theory Fang, C.M. ; Bauer, J.; Saillard, J.Y.; Halet, J.F.2007, Article / Letter to editor (Journal of Solid State Chemistry, vol. 180, iss. 9, (2007), pp. 2465-2470)
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Structural and electronic properties of the fullerene isomers of Si-38: A systematic theoretical study Fthenakis, Z.G.; Havenith, R.W.A. ; Menon, M.; Fowler, P.W.2007, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 75, iss. 15, (2007), pp. 155435-155435-8)
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Stripline as-75 nmr study of epitaxial iii-v semiconductor al0.5ga0.5as Goswami, M.; Knijn, P.J. ; Bauhuis, G.J. ; Janssen, J.W.G. ; Bentum, P.J.M. van ; Wijs, G.A. de ; Kentgens, A.P.M.2014, Article / Letter to editor (Journal of Physical Chemistry C, vol. 118, iss. 25, (2014), pp. 13394-13405)
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Spintronic materials based on main-group elements 2007, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 19, iss. 16, (2007), pp. 165203-165203-11)
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Spin-Dependent Transport in Metal/Semiconductor Tunnel Junctions Prins, M.W.J.; Kempen, H. van ; Leuken, H. van; Groot, R.A. de ; Roy, W. van; Boeck, J. De1995, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 7, iss. 49, (1995), pp. 9447-9464)
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Spin tunneling in junctions with disordered ferromagnets Paluskar, P.V.; Attema, J.J. ; Wijs, G.A. de ; Fiddy, S.; Snoeck, E.; Kohlhepp, J.T.; Swagten, H.J.M.; Groot, R.A. de ; Koopmans, B.2008, Article / Letter to editor (Physical Review Letters, vol. 100, iss. 5, (2008), pp. 057205-057208)
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Solid state and electronic structure of rare earth metal intercalated graphite from first-principles theory Fang, C.M. ; Bauer, J.; Saillard, J.Y.; Halet, J.F.2007, Article / Letter to editor (Zeitschrift Fur Naturforschung Section B-A Journal of Chemical Sciences, vol. 62, iss. 7, (2007), pp. 971-976)
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Selective para-Halogenation and Dimerization of N,C,N '-Arylruthenium(II) and -(III) 2,2:6 ',2 ''-Terpyridine Cations Wadman, S.H.; Havenith, R.W.A. ; Lutz, M.; Spek, A.L.; van Klink, G.P.M.; van Koten, G.2010, Article / Letter to editor (Journal of the American Chemical Society, vol. 132, iss. 6, (2010), pp. 1914-1924)
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Scanning tunneling spectroscopy study of surface states of 3d metals: Chemical identification, magnetic contrast and orbital kondo resonance states Bischoff, M.M.J. ; Fang, C.M. ; Groot, R.A. de ; Heijnen, G.M.M.; Katsnelson, M.I. ; Kolesnychenko, O.Y.; Kort, R. de; Lichtenstein, A.I. ; Quinn, A.J.; Parma, A.L.V. de; Yamada, T.K. ; Kempen, H. van et al.2003, Article / Letter to editor (Acta Physica Polonica A, vol. 104, iss. 3-4, (2003), pp. 231-243)
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Role of Magnetism in Catalysis: RuO2 (110) Surface Torun, E.; Fang, C.M. ; Wijs, G.A. de ; Groot, R.A. de2013, Article / Letter to editor (Journal of Physical Chemistry C, vol. 117, iss. 12, (2013), pp. 6353-6357)
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Report on the sixth blind test of organic crystal structure prediction methods Reilly, A.M.; Cooper, R.I.; Adjiman, C.S.; Bhattacharya, S.; Boese, A.D.; Brandenburg, J.G.; Bygrave, P.J.; Bylsma, R.; Campbell, J.E.; Car, R.; Case, D.H.; Chadha, R.; Cole, J.C.; Cosburn, K.; Cuppen, H.M. ; Curtis, F.; Day, G.M.; DiStasio, R.A.; Dzyabchenko, A.; van Eijck, B.P.; Elking, D.M.; Ende, J.A. van den; Facelli, J.C.; Ferraro, M.B.; Fusti-Molnar, L.; Gatsiou, C.A.; Gee, T.S.; Gelder, R. de ; Ghiringhelli, L.M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D.W.M.; Hoja, J.; Hylton, R.K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D.T.; Kendrick, J.; de Klerk, N.J.J.; Ko, H.Y.; Kuleshova, L.N.; Li, X.Y.; Lohani, S.; Leusen, F.J.J.; Lund, A.M.; Lv, J.; Ma, Y.T.; Marom, N.; Masunov, A.E.; McCabe, P.; McMahon, D.P.; Meekes, H.L.M. ; Metz, M.P.; Misquitta, A.J.; Mohamed, S.; Monserrat, B.; Needs, R.J.; Neumann, M.A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A.R.; Orendt, A.M.; Pagola, G.I.; Pantelides, C.C.; Pickard, C.J.; Podeszwa, R.; Price, L.S.; Price, S.L.; Pulido, A.; Read, M.G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G.P.; Singh, P.; Sugden, I.J.; Szalewicz, K.; Taylor, C.R.; Tkatchenko, A.; Tuckerman, M.E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.C.; Watson, R.E.; de Wijs, G.A. ; Yang, J.; Zhu, Q.; Groom, C.R. et al.2016, Article / Letter to editor (Acta Crystallographica, Section B - Structural Science, Crystal Engineering and Materials, vol. 72, (2016), pp. 439-459)
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Remarkable charge-transfer mobility from [6] to [10]phenacene as a high performance p-type organic semiconductor Nguyen, Thao P.; Roy, P.; Shim, Ji Hoon2018, Article / Letter to editor (PCCP Physical Chemistry Chemical Physics, vol. 20, iss. 13, (2018), pp. 8658-8667)
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Redox Chemistry and Electronic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine-Bridged Diruthenium Complexes Controlled by N,C,N '-BisCyclometalated Ligands Wadman, S.H.; Havenith, R.W.A. ; Hartl, F.; Lutz, M.; Spek, A.L.; van Klink, G.P.M.; van Koten, G.2009, Article / Letter to editor (Inorganic Chemistry, vol. 48, iss. 13, (2009), pp. 5685-5696)
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Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine Schaftenaar, G. ; Wijs, G.A. de ; Sanchez-Portal, D.; Vlieg, E.2005, Article / Letter to editor (Journal of Molecular Structure. Theochem., vol. 717, iss. 1-3, (2005), pp. 205-214)
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Quantization and chiral edge state properties in nearly 3D quantum well structures Zhang, B.; Brooks, J.S.; Wang, Z. ; Perenboom, Jos ; Simmons, J.; Reno, J.; Lumpkin, N.; O'Brien, J.L.; Clark, R.1998, Article / Letter to editor (Physica B - Condensed Matter, vol. 256, (1998), pp. 279-282)
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q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities Klerk, N.J.J. de; Ende, J.A. van den; Bylsma, R.; Grancic, P.; de Wijs, G.A. ; Cuppen, H.M. ; Meekes, H.L.M.2016, Article / Letter to editor (Crystal Growth & Design, vol. 16, iss. 2, (2016), pp. 662-671)
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Publisher's Note: Modeling and analysis of the three-dimensional current density in sandwich-type single-carrier devices of disordered organic semiconductors [Phys. Rev. B 79, 085203 (2009)] Holst, J.J.M. van der; Uijttewaal, M.A. ; Ramachandhran, B.; Coehoorn, R.; Bobbert, P.A.; Wijs, G.A. de ; Groot, R.A. de2009, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 79, iss. 20, (2009), pp. 209901)
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Prediction of MAX phases, VN+1SiCN (N=1,2), from first-principles theory Fang, C.M. ; Ahuja, R.; Eriksson, O.2007, Article / Letter to editor (Journal of Applied Physics, vol. 101, iss. 1, (2007), pp. 013511-013511-3)
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Phonons and electron-phonon coupling in graphene-h-bn heterostructures Slotman, G.J.; Wijs, G.A. de ; Fasolino, A. ; Katsnelson, M.I.2014, Article / Letter to editor (Annalen der Physik, vol. 526, iss. 9-10, (2014), pp. 381-386)
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Origin of weak magnetism in compounds with cubic laves structure Torun, E.; Janner, A. ; de Groot, R.A.2016, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 28, iss. 6, (2016), pp. 065501)
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Optimizing performance of half-metals at finite temperature 2007, Article / Letter to editor (Journal of Physics : Condensed Matter, vol. 19, iss. 31, (2007), pp. 315212-315212-14)
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Optical response of the sodium alanate system: Gw(0)-bse calculations and thin film measurements Setten, M.J. van ; Gremaud, R.; Brocks, G.; Dam, B.; Kresse, G.; Wijs, G.A. de2011, Article / Letter to editor (Physical Review. B, Condensed Matter and Materials Physics, vol. 83, iss. 3, (2011))
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On the structure of cross-conjugated 2,3-diphenylbutadiene Walree, C.A. van; Wiel, B.C. van der; Jenneskens, L.W.; Lutz, M.; Spek, A.L.; Havenith, R.W.A. ; Lenthe, J.H. van2007, Article / Letter to editor (European Journal of Organic Chemistry, iss. 28, (2007), pp. 4746-4751)
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On the interpretation of valence bond wavefunctions Havenith, R.W.A. ; Lenthe, J.H. van; Jenneskens, L.W.; Engelberts, J.J.2007, Article / Letter to editor (Faraday Discussions, vol. 135, (2007), pp. 299-308)
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