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Fakultät für Chemie
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S05 V07 E18
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Universitätsprofessor/in, Theoretische Chemie
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Gruppe der Professorinnen und Professoren, Fakultätsrat
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Universitätsprofessor/in, Organische Chemie
Aktuelle Veranstaltungen
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SoSe 2025
Vergangene Veranstaltungen (max. 10)
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WiSe 2024
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SoSe 2024
Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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Effects of Dispersion and Charge-Transfer Interactions on Structures of Heavy Chalcogenide Compounds : A Quantum Chemical Case Study for (Et₂Bi)₂TeIn: ChemPlusChem , Jg. 87 2022, Nr. 4, e202100487DOI (Open Access)
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Noncovalent Intra- and Intermolecular Interactions in Peri-Substituted Pnicta Naphthalene and Acenaphthalene ComplexesIn: European Journal of Inorganic Chemistry 2022, Nr. 2, e202100883DOI (Open Access)
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Hungry for charge : How a beryllium scorpionate complex "eats" a weakly coordinating anionIn: Zeitschrift für Naturforschung B, Journal of Chemical Sciences , Jg. 75 2020, Nr. 5, S. 503 – 508
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The first microsolvation step for furans : New experiments and benchmarking strategiesIn: The Journal of Chemical Physics (JCP) , Jg. 152 2020, Nr. 16, S. 164303DOI (Open Access)
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Photoresponsive Halogen-Bonded Liquid Crystals : The Role of Aromatic Fluorine SubstitutionIn: Chemistry of Materials , Jg. 31 2019, Nr. 2, S. 462 – 470DOI (Open Access)
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ZMP-SAPT : DFT-SAPT using ab initio densitiesIn: The Journal of Chemical Physics (JCP) , Jg. 150 2019, Nr. 15DOI, Online Volltext (Open Access)
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Comment on "Long-Range Repulsion Between Spatially Confined van der Waals Dimers"In: Physical Review Letters , Jg. 120 2018, Nr. 25, S. 258901
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Dispersion interactions between neighboring Bi atoms in (BiH₃)₂ and Te(BiR₂)₂In: Journal of Computational Chemistry , Jg. 39 2018, Nr. 20, S. 1413 – 1423DOI, Online Volltext (Open Access)
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Molecular Recognition of Spermine using Aggregation-Induced EmissionIn: Israel Journal of Chemistry , Jg. 58 2018, Nr. 8, S. 927 – 931
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Solvent-induced ion separation of a beryllium scorpionate complexIn: Dalton Transactions , Jg. 47 2018, Nr. 36, S. 12511 – 12515DOI, Online Volltext (Open Access)
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Spherical box model for London dispersion interactionsIn: Theoretical Chemistry Accounts , Jg. 137 2018, Nr. 12, S. 171
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Synthesis of Furan-Annelated BINOL Derivatives : Acid-Catalyzed Cyclization Induces Partial RacemizationIn: The Journal of Organic Chemistry , Jg. 83 2018, Nr. 23, S. 14568 – 14587
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The furan microsolvation blind challenge for quantum chemical methods : first stepsIn: The Journal of Chemical Physics (JCP) , Jg. 148 2018, Nr. 1DOI (Open Access)
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Aromatic thioethers as novel luminophores with aggregation-induced fluorescence and phosphorescenceIn: Chemistry - A European Journal , Jg. 23 2017, Nr. 55, S. 13660 – 13668
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Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atomsIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 19 2017, Nr. 12, S. 8307 – 8321
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Insights into Molecular Beryllium–Silicon BondsIn: Inorganics , Jg. 5 2017, Nr. 2, 22DOI, Online Volltext (Open Access)
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Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited stateIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 19 2017, Nr. 27, S. 18076 – 18088DOI (Open Access)
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Synthesis and Structure of a Dimeric Iminophosphorane Stabilized Zinc Carbene : (ZnCR₂)₂In: Organometallics , Jg. 36 2017, Nr. 24, S. 4883 – 4890
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Synthesis, Solid-State Structure, and Bonding Analysis of a Homoleptic Beryllium AzideIn: Angewandte Chemie International Edition , Jg. 56 2017, Nr. 29, Special Issue: 100th Anniversary of the Royal Australian Chemical Institute, S. 8559 – 8563DOI, Online Volltext (Open Access)
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Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibineIn: Dalton Transactions , Jg. 46 2017, Nr. 28, S. 9227 – 9234DOI, Online Volltext (Open Access)
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(MeZn)2(µ-ƞ2:ƞ2-N6Ph2) - A Powerful Starting Reagent for the Synthesis of Metal Hexazene ComplexesIn: Organometallics , Jg. 35 2016, Nr. 7, S. 1022 – 1029DOI, Online Volltext (Open Access)
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Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation : Inclusion of Exchange EffectsIn: Journal of Chemical Theory and Computation (JCTC) , Jg. 12 2016, Nr. 5, S. 2191 – 2202DOI, Online Volltext (Open Access)
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On the Stability of Trimeric Beryllium Hydroxide Scorpionate ComplexesIn: European Journal of Inorganic Chemistry 2016, Nr. 15-16, S. 2424 – 2431DOI, Online Volltext (Open Access)
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Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theoryIn: Journal of Chemical Theory and Computation (JCTC) , Jg. 11 2015, Nr. 6, S. 2473 – 2486
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Bonding situation in Be[N(SiMe3)2]2 : an experimental and computational studyIn: Chemical Communications: ChemComm , Jg. 51 2015, Nr. 18, S. 3889 – 3891DOI, Online Volltext (Open Access)
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MeL2Zn2(μ-1,6-Ph2-N6) : a building block for new hexazene complexesIn: Dalton Transactions , Jg. 44 2015, S. 15703 – 15711DOI, Online Volltext (Open Access)
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Interaction of the electrophilic bis(pentafluorophenyl)iodonium cation [(C6F5)2I]+ with the ambident pseudohalogenide anions [SCN]− and [CN]−In: Journal of Fluorine Chemistry , Jg. 163 2014, S. 28 – 33
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Molecules and wave functions : An introduction to quantum chemistryIn: Chemie in unserer Zeit , Jg. 48 2014, Nr. 3, S. 170 – 188
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Reactions of a Zn(I) complex with group 14 azides : formation of zinc azide and zinc hexazene complexesIn: Chemical Communications: ChemComm , Jg. 50 2014, Nr. 8, S. 927 – 929DOI, Online Volltext (Open Access)
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Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactionsIn: Wiley Interdisciplinary Reviews (WIREs): Computational Molecular Science , Jg. 4 2014, Nr. 2, S. 127 – 144
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Syntheses an solid state structures of Et2SbTeEt and Et2BiTeEtIn: European Journal of Inorganic Chemistry , Jg. 2014 2014, Nr. 28, S. 4858 – 4864DOI, Online Volltext (Open Access)
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The bonding situation in triethylchalcogenostiboranes : polarized single bonds vs. double bondsIn: Dalton Transactions , Jg. 43 2014, S. 14772 – 14777DOI, Online Volltext (Open Access)
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Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximationIn: Molecular Physics (MPH) , Jg. 111 2013, Nr. 16-17, S. 2570 – 2584
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Solid state structures of trialkylbismuthanes BiR3 (R = Me, i-Pr)In: Organometallics , Jg. 32 2013, Nr. 19, S. 5445 – 5450DOI, Online Volltext (Open Access)
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Synthesis and structure of base-stabilized germanium(II) diazide IPrGe(N₃)₂In: Inorganic Chemistry , Jg. 52 2013, Nr. 12, S. 7236 – 7241DOI, Online Volltext (Open Access)
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Towards a spectroscopic and theoretical identification of the isolated building blocks of the benzene-acetylene cocrystalIn: ChemPhysChem , Jg. 14 2013, Nr. 4, S. 837 – 846
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A Comparison of the Solid-State Structures of Halogen Azides XN₃ (X = Cl, Br, I)In: Angewandte Chemie International Edition , Jg. 51 2012, Nr. 51, S. 12859 – 12863DOI, Online Volltext (Open Access)
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Competition between H···π and H···O interactions in furan heterodimersIn: Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols , Jg. 116 2012, Nr. 23, S. 5689 – 5697
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First Structural Characterization of Neutral, Base-Stabilized Group 15-Pentaazides - Single Crystal X-ray Structures of dmap-As(N3)5In: Inorganic Chemistry , Jg. 51 2012, Nr. 10, S. 5897 – 5902DOI, Online Volltext (Open Access)
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Intermolecular exchange-induction energies without overlap expansionIn: Theoretical Chemistry Accounts , Jg. 131 2012, Nr. 6, S. 1235
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Intermolecular interactions in weak donor–acceptor complexes from symmetry-adapted perturbation and coupled-cluster theory : Tetracyanoethylene–Benzene and Tetracyanoethylene–p-XyleneIn: ChemPhysChem , Jg. 13 2012, Nr. 11, S. 2769 – 2776
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Quantum continuum mechanics made simpleIn: The Journal of Chemical Physics (JCP) , Jg. 136 2012 , Art. Nr. 204115
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Solid-State Structure of Bromine AzideIn: Angewandte Chemie International Edition , Jg. 51 2012, Nr. 8, S. 1970 – 1974DOI, Online Volltext (Open Access)
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Structural Characterization of Amidinatobismuth(III) DiazidesIn: European Journal of Inorganic Chemistry , Jg. 2012 2012, Nr. 27, S. 4350 – 4355DOI, Online Volltext (Open Access)
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Synthesis, Structure, Tautomerism and Reactivity of MethanetrisamidinesIn: Angewandte Chemie International Edition , Jg. 51 2012, Nr. 43, S. 10893 – 10897DOI, Online Volltext (Open Access)
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Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactionsIn: The Journal of Chemical Physics (JCP) , Jg. 135 2011, Nr. 8
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Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodropletsIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 13 2011, Nr. 32, S. 14550 – 14564
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Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approachIn: Journal of Chemical Theory and Computation (JCTC) , Jg. 7 2011, Nr. 10, S. 3116 – 3130
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Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluorideIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 13 2011, Nr. 3, S. 1230 – 1238
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First principles potential for the acetylene dimer and refinement by fitting to experimentsIn: The Journal of Chemical Physics (JCP) , Jg. 135 2011, Nr. 23 , Art. Nr. 234306
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Syntheses and Structures of Triazides of Heavy Group 15 ElementsIn: Chemical Communications: ChemComm , Jg. 47 2011, Nr. 12, S. 3401 – 3403DOI, Online Volltext (Open Access)
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Synthesis and Structural Characterization of Antimony PolyazidesIn: Chemistry - A European Journal , Jg. 17 2011, Nr. 41, S. 11394 – 11398DOI, Online Volltext (Open Access)
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Insight in Structures of Superbulky Metallocenes with the CpBIG Ligand : Theoretical Considerations of Decaphenyl MetallocenesIn: Zeitschrift für Anorganische und Allgemeine Chemie (ZAAC) , Jg. 636 2010, Nr. 12, S. 2257 – 2261
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Intramolecular Electronic Interactions between Nonconjugated Arene and Quinone ChromophoresIn: Journal of the American Chemical Society: JACS , Jg. 132 2010, Nr. 25, S. 8581 – 8592
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On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressionsIn: The Journal of Chemical Physics (JCP) , Jg. 133 2010, Nr. 15, S. 154106
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Ab initio and matrix isolation study of the acetylene-furan dimerIn: Chemical Physics , Jg. 343 2008, Nr. 2-3, S. 168 – 185
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Calcium amidoborane hydrogen storage materials : Crystal structures of decomposition productsIn: Angewandte Chemie International Edition , Jg. 47 2008, Nr. 33, S. 6290 – 6295
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Stacking energies for average B-DNA structures from the combined density functional theory and intermolecular perturbation theory approachIn: Journal of the American Chemical Society: JACS , Jg. 130 2008, Nr. 6, S. 1802 – 1803
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How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-π and π-π interactions? : A comparison to supermolecular calculations for the acetylene-benzene dimerIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 9 2007, Nr. 14, S. 1680 – 1687
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Hydrogen peroxide decomposition by a non-heme iron(III) catalase mimic : a DFT studyIn: Chemistry - A European Journal , Jg. 13 2007, Nr. 15, S. 4230 – 4245
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A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributionsIn: Molecular Physics (MPH) , Jg. 104 2006, Nr. 13-14, S. 2101 – 2138
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Crystal structure and thermochemical reactivity of an unusual copper complex that contains copper in four different coordination geometriesIn: Dalton Transactions 2006, Nr. 15, S. 1831 – 1835
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Interaction energy contributions of Hydrogen-Bonded and Stacked Structures of the Adenine-Thymine and Guanine-Cytosine DNA Base Pairs from the combined Density Functional Theory and Intermolecular Perturbation Theory ApproachIn: Journal of the American Chemical Society: JACS , Jg. 128 2006, S. 11730 – 11731
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Synthesis, Structure, and Reactivity of a Stabilized Calcium Carbene : R2CCaIn: Journal of the American Chemical Society: JACS , Jg. 128 2006, Nr. 45, S. 14676 – 14684
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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting : A new efficient method to study intermolecular interaction energiesIn: The Journal of Chemical Physics (JCP) , Jg. 122 2005, Nr. 1, S. 014103
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New CO-CO interaction potential tested by rovibrational calculationsIn: The Journal of Chemical Physics (JCP) , Jg. 122 2005, Nr. 5, S. 054306
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OPEP : A tool for the optimal partitioning of electric propertiesIn: Journal of Computational Chemistry , Jg. 24 2003, Nr. 8, S. 997 – 1008
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The helium dimer potential from a combined density functional theory and symmetry : adapted perturbation theory approach using an exact exchange-correlation potentialIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 5 2003, Nr. 22, S. 5010 – 5014
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First-order intermolecular interaction energies from Kohn-Sham orbitalsIn: Chemical Physics Letters , Jg. 357 2002, Nr. 5-6, S. 464 – 470
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Intermolecular dispersion energies from time-dependent density functional theoryIn: Chemical Physics Letters , Jg. 367 2002, Nr. 5-6, S. 778 – 784
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Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theoryIn: Chemical Physics Letters , Jg. 362 2002, Nr. 3-4, S. 319 – 325
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A quantitative measure of bond polarity from the electron localization function and the theory of atoms in moleculesIn: Theoretical Chemistry Accounts , Jg. 106 2001, Nr. 3, S. 223 – 232
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Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis setsIn: Theoretical Chemistry Accounts , Jg. 104 2000, Nr. 6, S. 499 – 506
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First-order intermolecular interaction energies from coupled-cluster Brueckner orbitalsIn: The Journal of Chemical Physics (JCP) , Jg. 112 2000, Nr. 16, S. 6949 – 6952
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Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory : the role of bond functions and convergence of basis subsetsIn: Theoretical Chemistry Accounts , Jg. 104 2000, Nr. 5, S. 370 – 384
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Molecular dynamics simulation of liquid CCl4 with a new polarizable potential modelIn: Molecular Physics (MPH) , Jg. 96 1999, Nr. 7, S. 1003 – 1012
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Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes : A Theoretical Description of Metal-Metal Bond PolarityIn: Journal of the American Chemical Society: JACS , Jg. 120 1998, Nr. 29, S. 7239 – 7251
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Effect of Polarizability on the Potential of Mean Force of Two Cations : The Guanidinium−Guanidinium Ion Pair in WaterIn: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry , Jg. 101 1997, Nr. 50, S. 10910 – 10917
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Intermolecular interaction energies by topologically partitioned electric properties : 1. Electrostatic and induction energies in one-center and multicenter multipole expansionsIn: Molecular Physics (MPH) , Jg. 88 1996, Nr. 1, S. 69 – 92
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Mixed quantum-classical calculations on the water molecule in liquid phase : influence of a polarizable environment on electronic propertiesIn: International Journal of Quantum Chemistry , Jg. 58 1996, Nr. 3, S. 251 – 265
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The rovibrational spectrum of the ArCO complex calculated from a semiempirically extrapolated coupled pair functional potential energy surface.In: The Journal of Chemical Physics (JCP) , Jg. 105 1996, Nr. 1, S. 89 – 103
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Topologically partitioned dynamic polarizabilities using the theory of atoms in moleculesIn: Canadian Journal of Chemistry , Jg. 74 1996, Nr. 6, S. 976 – 987
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Coupled-pair functional calculations on the Ar-CO and Ar2 van der Waals complexesIn: Chemical Physics Letters , Jg. 223 1994, Nr. 4, S. 377 – 382
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Distributed polarizabilities using the topological theory of atoms in moleculesIn: Chemical Physics Letters , Jg. 219 1994, Nr. 3-4, S. 267 – 273
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OSIPE : a tool for scientific programming in FORTRANIn: Computer Physics Communications , Jg. 81 1994, Nr. 3, S. 293 – 317
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Ab initio determination of electronic energy splitting and transition rates for imidogen in argon matrixesIn: The Journal of Physical Chemistry , Jg. 97 1993, Nr. 39, S. 10011 – 10020
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Ionization potential and electron affinity of the gold atom and the gold hydride (AuH) molecule by all-electron, relativistic, configuration-interaction and propagator techniquesIn: The Journal of Chemical Physics (JCP) , Jg. 98 1993, Nr. 5, S. 3945 – 3951
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Rotational-electronic splitting of matrix-isolated imidogen(NH/ND) a 1.DELTA. in argon cages of Oh and D3h symmetry : spectroscopic analysis and theoretical interpretationIn: The Journal of Physical Chemistry , Jg. 97 1993, Nr. 39, S. 10002 – 10010
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Theoretical investigation of the rovibrational fine-structure spectrum of argon-imidogen in its electronic ground stateIn: Chemical Physics Letters , Jg. 214 1993, Nr. 1, S. 103 – 108
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Ab initio interaction potentials between an Ar atom and the NH radical in the states X 3Σ−, a 1Δ and b 1Σ+In: Chemical Physics Letters , Jg. 192 1992, Nr. 1, S. 21 – 28
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Comment on : Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectorsIn: The Journal of Chemical Physics (JCP) , Jg. 96 1992, Nr. 8, S. 6320 – 6321
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The two‐electron terms of the no‐pair HamiltonianIn: The Journal of Chemical Physics (JCP) , Jg. 96 1992, Nr. 2, S. 1227 – 1231
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Relativistic all-electron configuration interaction calculations on the gold atomIn: Chemical Physics Letters , Jg. 160 1989, Nr. 5-6, S. 507 – 513
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IntroductionIn: London Dispersion Forces in Molecules, Solids and Nano-structures: An Introduction to Physical Models and Computational Methods / Ángyán, Jánós G; Dobson, John; Jansen, Georg (Hrsg.) 2020, S. 1 – 434
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Solvent : A computer program for generalized self-consistent reaction field calculationsIn: Computational Chemistry: FECS Conference, Nancy, France, May 1994 / First European Conference on Computational Chemistry (ECCC 1) ; 23-27 May 1994, Nancy, France / Bernardi, Fernando; Rivail, Jean-Louis (Hrsg.) 1995, S. 44 – 51
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London Dispersion Forces in Molecules, Solids and Nano-structures : An Introduction to Physical Models and Computational MethodsLondon: Royal Society of Chemistry (RSC) 2020
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Ein Cyanokomplex mit Kupfer in vier unterschiedlichen Koordinationsumgebungen
13. Vortragstagung der Fachgruppe Festkörperchemie und Materialforschung, 20. bis 22. September 2006, Aachen, Germany,In: Zeitschrift für Anorganische und Allgemeine Chemie (ZAAC) , Jg. 632 2006, Nr. 12-13, S. 2142 -
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Die kleine Form, 24. Mai 2006, Essen,2006 (Die kleine Form 2006)