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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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2023 SS
Vergangene Veranstaltungen (max. 10)
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2022 WS
- Anleitung zum selbständigen wissenschaftlichen Arbeiten
- Theoretische Chemie II
- Theoretische Chemie II
- Chemisches Praktikum für Mediziner
- Chemie für medizinische Biologen
- Chemie für Mediziner und medizinische Biologen
- ZIA71031/71052/70204/70204 Klausur Theoretische Chemie I
- ZIA40197 Chemie
- Chemisches Praktikum für medizinische Biologen
- Ausgewählte Kapitel der Theoretischen Chemie
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,ISSN: 2192-6506Online Volltext: dx.doi.org/ (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, S. e202100883ISSN: 1099-0682; 1434-1948Online Volltext: dx.doi.org/ (Open Access)
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Hungry for charge : How a beryllium scorpionate complex "eats" a weakly coordinating anionIn: Zeitschrift fur Naturforschung: B, Chemical sciences (2020)ISSN: 1865-7117; 0932-0776Online Volltext: dx.doi.org/
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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. 164303ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/ (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 - 470ISSN: 1520-5002; 0897-4756Online Volltext: dx.doi.org/
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ZMP-SAPT : DFT-SAPT using ab initio densitiesIn: The Journal of Chemical Physics (JCP) Jg. 150 (2019) Nr. 15,ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/ (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. 258901ISSN: 1079-7114; 0031-9007Online Volltext: dx.doi.org/
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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 - 1423ISSN: 1096-987X; 0192-8651Online Volltext: dx.doi.org/ 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 - 931ISSN: 0021-2148; 1869-5868Online Volltext: dx.doi.org/
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Solvent-induced ion separation of a beryllium scorpionate complexIn: Dalton Transactions Jg. 47 (2018) Nr. 36, S. 12511 - 12515ISSN: 1477-9234; 1477-9226Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Spherical box model for London dispersion interactionsIn: Theoretical Chemistry Accounts Jg. 137 (2018) Nr. 12, S. 171ISSN: 1432-881X; 1432-2234Online Volltext: dx.doi.org/
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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 - 14587ISSN: 1520-6904; 0022-3263Online Volltext: dx.doi.org/
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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. 1,ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/ (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 - 13668ISSN: 0947-6539; 1521-3765Online Volltext: dx.doi.org/
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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 - 8321ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/
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Insights into Molecular Beryllium–Silicon BondsIn: Inorganics Jg. 5 (2017) Nr. 2, S. 22ISSN: 2304-6740Online Volltext: dx.doi.org/ 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 - 18088ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/ (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 - 4890ISSN: 1520-6041; 0276-7333Online Volltext: dx.doi.org/
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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 - 8563ISSN: 1521-3773; 1433-7851; 0570-0833
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Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibineIn: Dalton Transactions Jg. 46 (2017) Nr. 28, S. 9227 - 9234ISSN: 1477-9234; 1477-9226Online Volltext: dx.doi.org/ 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 - 1029ISSN: 1520-6041; 0276-7333Online Volltext: dx.doi.org/ 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 Jg. 12 (2016) Nr. 5, S. 2191 - 2202ISSN: 1549-9626; 1549-9618Online Volltext: dx.doi.org/ (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 - 2431ISSN: 1099-0682; 1434-1948Online Volltext: dx.doi.org/ 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 Jg. 11 (2015) Nr. 6, S. 2473 - 2486ISSN: 1549-9626; 1549-9618Online Volltext: dx.doi.org/
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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 - 3891ISSN: 1364-548X; 0009-241X; 0022-4936; 1359-7345Online Volltext: dx.doi.org/ 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 - 15711ISSN: 1477-9234; 1477-9226Online Volltext: dx.doi.org/ 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 - 33ISSN: 0022-1139; 1873-3328Online Volltext: dx.doi.org/
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Molecules and wave functions : An introduction to quantum chemistryIn: Chemie in unserer Zeit Jg. 48 (2014) Nr. 3, S. 170 - 188ISSN: 0009-2851; 1521-3781Online Volltext: dx.doi.org/
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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 - 929ISSN: 1364-548X; 0009-241X; 0022-4936; 1359-7345Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactionsIn: Wiley Interdisciplinary Reviews: Computational Molecular Science Jg. 4 (2014) Nr. 2, S. 127 - 144ISSN: 1759-0876; 1759-0884Online Volltext: dx.doi.org/
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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 - 4864ISSN: 1099-0682; 1434-1948Online Volltext: dx.doi.org/ 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 - 14777ISSN: 1477-9234; 1477-9226Online Volltext: dx.doi.org/ 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 - 2584ISSN: 1362-3028; 0026-8976Online Volltext: dx.doi.org/
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Solid state structures of trialkylbismuthanes BiR3 (R = Me, i-Pr)In: Organometallics Jg. 32 (2013) Nr. 19, S. 5445 - 5450ISSN: 1520-6041; 0276-7333Online Volltext: dx.doi.org/ 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 - 7241ISSN: 1520-510X; 0020-1669Online Volltext: dx.doi.org/ 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 - 846ISSN: 1439-7641; 1439-4235Online Volltext: dx.doi.org/
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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 - 12863ISSN: 1521-3773; 1433-7851; 0570-0833
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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 - 5697ISSN: 1089-5639; 1520-5215Online Volltext: dx.doi.org/
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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 - 5902ISSN: 1520-510X; 0020-1669Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Intermolecular exchange-induction energies without overlap expansionIn: Theoretical Chemistry Accounts Jg. 131 (2012) Nr. 6, S. 1235ISSN: 1432-881X; 1432-2234Online Volltext: dx.doi.org/
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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 - 2776ISSN: 1439-7641; 1439-4235Online Volltext: dx.doi.org/
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Quantum continuum mechanics made simpleIn: The Journal of Chemical Physics (JCP) Jg. 136 (2012) Art. Nr. 204115ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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Solid-State Structure of Bromine AzideIn: Angewandte Chemie International Edition Jg. 51 (2012) Nr. 8, S. 1970 - 1974ISSN: 1521-3773; 1433-7851; 0570-0833
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Structural Characterization of Amidinatobismuth(III) DiazidesIn: European Journal of Inorganic Chemistry Jg. 2012 (2012) Nr. 27, S. 4350 - 4355ISSN: 1099-0682; 1434-1948Online Volltext: dx.doi.org/ 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 - 10897ISSN: 1521-3773; 1433-7851; 0570-0833
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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,ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approachIn: Journal of Chemical Theory and Computation Jg. 7 (2011) Nr. 10, S. 3116 - 3130ISSN: 1549-9626; 1549-9618Online Volltext: dx.doi.org/
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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 - 1238ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/
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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. 234306ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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Syntheses and Structures of Triazides of Heavy Group 15 ElementsIn: Chemical Communications: ChemComm Jg. 47 (2011) Nr. 12, S. 3401 - 3403ISSN: 1364-548X; 0009-241X; 0022-4936; 1359-7345Online Volltext: dx.doi.org/ 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 - 11398ISSN: 0947-6539; 1521-3765Online Volltext: dx.doi.org/ 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 - 2261ISSN: 0044-2313; 0372-7874; 0863-1778; 0863-1786; 1521-3749Online Volltext: dx.doi.org/
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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 - 8592ISSN: 0002-7863; 1520-5126Online Volltext: dx.doi.org/
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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. 154106ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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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 - 6295ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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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 - 1803ISSN: 0002-7863; 1520-5126
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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 - 1835ISSN: 1477-9234; 1477-9226Online Volltext: dx.doi.org/
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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 - 11731ISSN: 0002-7863; 1520-5126
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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. 014103ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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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. 054306ISSN: 1089-7690; 0021-9606Online Volltext: dx.doi.org/
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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 - 987ISSN: 0008-4042; 1480-3291Online Volltext: dx.doi.org/
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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 - 434ISBN: 9781782620457; 978-1-78262-386-1 ISSN: 2041-319X; 2041-3181Online Volltext: dx.doi.org/
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London Dispersion Forces in Molecules, Solids and Nano-structures : An Introduction to Physical Models and Computational MethodsLondon (2020) 434 Seiten
(Theoretical and Computational Chemistry Series ; 16)ISBN: 978-1-78262-045-7; 978-1-78262-386-1; 978-1-83916-018-9Online Volltext: dx.doi.org/ -
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Die kleine Form, 24. Mai 2006, Essen,(2006) (Die kleine Form 2006)