Publications & Research Highlights

Below is a small sampling of research articles that have been (or will soon be) published that have utilized the ADF and/or BAND programs. Links to summaries of the articles, as well as to the original manuscripts have been provided. The illustrations shown are used with the kind permission of the authors.

	N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled Key concepts: thermodynamics, kinetics, relativity (with ZORA), solvent effects A. M. Asaduzzaman and G. Schreckenbach, Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell. Physical Chemistry Chemical Physics, 13, 15148 (2011).
	NMR of a Lead - Platinum superatom Key concepts: NMR, shielding constants, coupling constants, chemical shift, relativity (with ZORA), spin-orbit coupling, finite nucleus, solvent effects (COSMO) B. Le Guennic, and J. Autschbach, [Pt@Pb₁₂]^2- - A challenging system for relativistic density functional theory calculations of ¹⁹⁵Pt and ²⁰⁷Pb NMR parameters. Canadian Jourbnal of Chemistry, 89 (7), 814 (2011).
	Modeling the hydrogen bonds, pi-stacking and solvent effects in DNA Key concepts: dispersion-corrected DFT (DFT-D), solvent effects (COSMO) J. Poater, M. Swart, C.Fonseca Guerra and F. M. Bickelhaupt, Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, n-stacking and solvent effects. Chemical Communications 47, 7326 (2011).
	Quantitative AFM with CO-terminated tips Key concepts: dispersion-corrected DFT (DFT-D) Z. Sun, M. P. Boneschanscher1, I. Swart, D. Vanmaekelbergh, and P. Liljeroth, Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips. Physical Review Letters 106, 046104 (2011).
	Relativistic effects up the voltage in batteries Key concepts: periodic DFT with BAND, relativistic effects (scalar and spin-orbit coupling) with ZORA R. Ahuja1, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd, Relativity and the Lead-Acid Battery. Physical Review Letters 106, 018301 (2011).
	All-Electric Single-Molecule Motor modeled with ADF Key concepts: Fragments orbitals, scripting options (with Python), Green's Functions J. S. Seldenthuis, F. Prins, J. M. Thijssen, and H. S. J. van der Zant, An All-Electric Single-Molecule Motor. ACS Nano,4, 6681 (2010).
	Case study on OLED modeling with ADF Key concepts: spin-orbit coupling, relativity (with ZORA), fluorescence phosphorescence, excited states (with TDDFT) A 17 page Powerpoint presentation with details on this study that is available upon request; contact SCM at info@scm.com.
	Lithium - Ammonia solution modeled at the molecular level Key concepts: excited states (with TDDFT), un-paired electrons (open-shelled systems) E. Zurek, P. P. Edwards and R. Hoffmann, A Molecular Perspective on Lithium-Ammonia Solutions. Angewandte Chemie International Edition, 48 (44), 8198 (2009).
	Modeling Ditopic ion-pair receptors with ADF and QUILD Key concepts: dispersion-corrected DFT (DFT-D), solvent effects (COSMO), geometry optimization (with QUILD) T. van.der.Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt and B. Lippert, A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets. Angewandte Chemie International Edition 48 (18), 3285 (2009).
	Modeling the 32 Electron Rule for Heavy Element Compounds Key concepts: relativistic effects (with ZORA), UV-vis spectra (with TDDFT), IR spectra J.-P. Dognon, C. Clavagura and P. Pyykkö, A Predicted Organometallic Series Following a 32-Electron Principle: An@C₂₈ (An = Th, Pa⁺, U2⁺, Pu4⁺). Journal of the American Chemical Society, 131 (1), 238 (2009). J.-P. Dognon, C. Clavagura and P. Pyykkö, Towards a 32-Electron Principle: Pu@Pb₁₂ and Related Systems. Angewandte Chemie International Edition, 46 (9), 1427 (2007).
	A 120 atom tetrahedral silver cluster modeled with ADF Key concepts: symmetry, UV-vis spectroscopy (with TDDFT) C. M. Aikens, S. Li. and G. C. Schatz, From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Ag_n (n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters. Journal of Physical Chemistry C, 112 (30), 11272 (2008).
	The First Dodecavalent Molybdenum Complex studied with ADF Key concepts: energy decomposition analysis, fragment orbitals T. Cadenbach, T. Bollermann, C. Gemel, I. Fernandez, M. von Hopffgarten, G. Frenking and R. A. Fischer, Twelve One-Electron Ligands Coordinating One Metal Center: Structure and Bonding of [Mo(ZnCH₃)₉(ZnCp)₃]*. Angewandte Chemie International Edition, 47 (47), 9150 (2008).
	Slaters beat Gaussians for Fe-complexes Key concepts: Slater basis sets, all-electron basis sets M. Güell, J. M. Luis, Miquel Solà and M. Swart, Importance of the Basis Set for the Spin-State Energetics of Iron Complexes. Journal of Physical Chemistry A, 112 (28) 6384 (2008).
	HP white paper: parallel ADF performance on HP clusters Key concepts: speed, parallelism, scaling Case Study with Amsterdam Density Functional (ADF) Software. ©2006 Hewlett-Packard Development Company, L.P.
	ADF reviewed in JACS and Nachrichten aus Chemie Key concepts: Graphical User Interface (ADF-GUI), ease of use, multiple platforms. Y. J. Bomble, Journal of the American Chemical Society, 128 (9), 3103 (2006).
	Tungsten NMR spin-spin couplings Key concepts: NMR spectroscopy, spin-spin coupling, relativistic effects (with ZORA) A. Bagno and M. Bonchio, Vicinal Tungsten.Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule. Angewandte Chemie International Edition 44 (13), 2023 (2005).
	Why cooked lobsters turn red Key concepts: UV-vis spectroscopy (with TDDFT) A. A. C. van Wijk,. A. Spaans, N. Uzunbajakava, C. Otto, H. J. M. de Groot, J. Lugtenburg and F. Buda, Spectroscopy and Quantum Chemical Modeling Reveal a Predominant Contribution of Excitonic Interactions to the Bathochromic Shift in α-Crustacyanin, the Blue Carotenoprotein in the Carapace of the Lobster Homarus gammarus. Journal of the American Chemical Society, 127 (5), 1438 (2005).
	ADF supports find of nitrogen-centered radical compound Key concepts: Relativity (with ZORA), spin-unrestricted calculations, hyperfine couplings, nuclear quadrupole couplings Torsten Büttner, J. Geier, G. Frison, J. Harmer, C. Calle, A. Schweiger, H. Schönberg and H. Grützmacher, A Stable Aminyl Radical Metal Complex. Science, 307 (5707), 235 (2005).
	ADF paper: Optimized Slater-type basis sets for the elements 1-118 Key concepts: Slater type basis sets, relativistic effects (with ZORA), all-electron basis sets, spin-orbit coupling E. Van Lenthe and E. J. Baerends, Optimized Slater-type basis sets for the elements 1-118. Journal of Computational Chemistry 24 (9), 1142 (2003).
	ADF Science papers: Actinide-Noble Gas Complexes and Au₂₀ Key concepts: geometry optimizations, vibrational frequencies, energetics, excited states properties, solvent effects, relativistic effects J. Li, B. E. Bursten, B. Liang and L. Andrews, Noble Gas Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices. Science 295, 2242 (2002). J. Li, X. Li, H.-J. Zhai and L.-S. Wang Au₂₀: A Tetrahedral Cluster. Science 299, 864 (2003).