Karl Jug / Publications

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The following compilation of the publications of the chemist Karl Jug includes the most important of his more than 250 publications. The selection is arranged according to subject areas.

Publications

Basics of semi-empiricism
  • Karl Jug: On invariant procedures in approximate SCF MO theories. In: International Journal of Quantum Chemistry. 3, 1969, pp. 241-249, doi : 10.1002 / qua.560030727 .
  • Karl Jug: On the development of semiempirical methods in the MO formalism. In: Theoretica Chimica Acta. 14, 1969, pp. 91-135, doi : 10.1007 / BF00528229
  • Karl Jug: Operator equations in approximate molecular orbital theories. In: Theoretica Chimica Acta. 23, 1971, pp. 183-194, doi : 10.1007 / BF00526431
  • Karl Jug: Semiempirical extended Hartree-Fock theory. In: Theoretica Chimica Acta. 30, 1973, pp. 231-242, doi : 10.1007 / BF00527614 .
  • Thomas Bredow, Karl Jug: Theory and range of modern semiempirical molecular orbital methods. In: Theoretical Chemistry Accounts. 113, 2005, pp. 1-14, doi : 10.1007 / s00214-004-0610-3 .
Semi-empirical methods
SINDO
  • Patrick. Coffey, Karl. Jug: Semiempirical Molecular Orbital Calculations and Molecular Energies. A New Formula for the Beta Parameter. In: Journal of the American Chemical Society. 95, 1973, pp. 7575-7580, doi : 10.1021 / ja00804a600 .
SINDO1
  • DN Nanda, Karl Jug: SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization. In: Theoretica Chimica Acta. 57, 1980, pp. 95-106, doi : 10.1007 / BF00574898 .
  • Karl Jug, Rüdiger Iffert, Joachim Schulz: Development and parametrization of sindo1 for second-row elements. In: International Journal of Quantum Chemistry. 32, 1987, pp. 265-277, doi : 10.1002 / qua.560320209 .
  • Jian Li, Paulo Correa De Mello, Karl Jug: Extension of SINDO1 to transition metal compounds. In: Journal of Computational Chemistry. 13, 1992, pp. 85-92, doi : 10.1002 / jcc.540130111 .
  • Karl Jug, Gerald Geudtner: Treatment of hydrogen bonding in SINDO1. In: Journal of Computational Chemistry. 14, 1993, pp. 639-646, doi : 10.1002 / jcc.540140603 .
  • Bernd Ahlswede, Karl Jug: Consistent modifications of SINDO1: I. Approximations and parameters. In: Journal of Computational Chemistry. 20, 1999, pp. 563-571, doi : 10.1002 / (SICI) 1096-987X (19990430) 20: 6 <563 :: AID-JCC1> 3.0.CO; 2-2 .
  • Bernd Ahlswede, Karl Jug: Consistent modifications of SINDO1: II. Applications to first- and second-row elements. In: Journal of Computational Chemistry. 20, 1999, pp. 572-578, doi : 10.1002 / (SICI) 1096-987X (19990430) 20: 6 <572 :: AID-JCC2> 3.0.CO; 2-1 .
MSINDO
Atomic charges
  • Karl Jug: A new definition of atomic charges in molecules. In: Theoretica Chimica Acta. 31, 1973, pp. 63-73, doi : 10.1007 / BF00527439 .
  • K. Jug, ZB Maksić, The Meaning and Distribution of Atomic Charges in Molecules, Theoretical Models of Chemical Bonding, Part 3, 235-288, Ed. E.g. Maksić, Springer: Heidelberg 1991, print ISBN 978-3-642-63493-2 , online ISBN 978-3-642-58179-3 .
Thermal reactions
  • Patrick Coffey, Karl Jug: Semiempirical MO calculations on symmetry governed reactions. In: Theoretica Chimica Acta. 34, 1974, pp. 213-224, doi : 10.1007 / BF00578418 .
  • Karl Jug: Quantum chemical methods and their applications to chemical reactions. In: Theoretica Chimica Acta. 54, 1980, pp. 263-300, doi : 10.1007 / BF00552463 .
Binding order
  • Karl Jug: A maximum bond order principle. In: Journal of the American Chemical Society. 99, 1977, pp. 7800-7805, doi : 10.1021 / ja00466a009 .
  • Karl Jug: A bond order approach to ring current and aromaticity. In: The Journal of Organic Chemistry. 48, 1983, pp. 1344-1348, doi : 10.1021 / jo00156a038 .
  • Karl Jug: A unified treatment of valence and bond order from density operators. In: Journal of Computational Chemistry. 5, 1984, pp. 555-561, doi : 10.1002 / jcc.540050608 .
valence
  • MS Gopinathan, Karl Jug: Valency. I. A quantum chemical definition and properties. In: Theoretica Chimica Acta. 63, 1983, pp. 497-509, doi : 10.1007 / BF00552652 .
  • MS Gopinathan, Karl Jug: Valency. II. Applications to molecules with first-row atoms. In: Theoretica Chimica Acta. 63, 1983, pp. 511-527, doi : 10.1007 / BF02394810 .
  • RF Nalewajski, AM Köster, K. .. Jug: Chemical valence from the two-particle density matrix. In: Theoretica Chimica Acta. 85, 1993, pp. 463-484, doi : 10.1007 / BF01112985 .
Excited states
  • PC Mishra, Karl Jug: Assignment of electronic transitions by geometry optimization. In: Theoretica Chimica Acta. 61, 1982, pp. 559-579, doi : 10.1007 / BF00552669 .
Aromaticity
  • Karl Jug, Andreas M. Koester: Influence of .sigma. and .pi. electrons on aromaticity. In: Journal of the American Chemical Society. 112, 1990, pp. 6772-6777, doi : 10.1021 / ja00175a005 .
  • Karl Jug, Andreas M. Köster: Aromaticity as a multi-dimensional phenomenon. In: Journal of Physical Organic Chemistry. 4, 1991, pp. 163-169, doi : 10.1002 / poc.610040307 .
  • Alan R. Katritzky, Mati Karelson, Sulev Sild, T. Marek Krygowski, Karl Jug: Aromaticity as a Quantitative Concept. 7. Aromaticity Reaffirmed as a Multidimensional Characteristic. In: The Journal of Organic Chemistry. 63, 1998, pp. 5228-5231, doi : 10.1021 / jo970939b .
  • Alan R. Katritzky, Karl Jug, Daniela C. Oniciu: Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexaatomic Heteroaromatic Ring Systems and Their Interrelationships. In: Chemical Reviews. 101, 2001, pp. 1421-1450, doi : 10.1021 / cr990327m .
  • Karl Jug, Philippe C. Hiberty, Sason Shaik: sigma-pi Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems. In: Chemical Reviews. 101, 2001, pp. 1477-1500, doi : 10.1021 / cr990328e .
Electrostatic potentials
  • Andreas M. Köster, Christian Kölle, Karl Jug: Approximation of molecular electrostatic potentials. In: The Journal of Chemical Physics. 99, 1993, p. 1224, doi : 10.1063 / 1.465366 .
  • Martin Leboeuf, Andreas M. Köster, Karl Jug, Dennis R. Salahub: Topological analysis of the molecular electrostatic potential. In: The Journal of Chemical Physics. 111, 1999, p. 4893, doi : 10.1063 / 1.479749 .
Photochemical reactions
  • Peter L. Mueller-Remmers, PC Mishra, Karl Jug: A SINDO1 study of photoisomerization and photofragmentation of cyclopentanone. In: Journal of the American Chemical Society. 106, 1984, pp. 2538-2543, doi : 10.1021 / ja00321a009 .
  • Peter L. Mueller-Remmers, Karl Jug: SINDO1 study of photochemical reaction mechanisms of diazirines. In: Journal of the American Chemical Society. 107, 1985, pp. 7275-7284, doi : 10.1021 / ja00311a009 .
Cluster
  • Karl Jug, Hans-Peter Schluff, Hans Kupka, Rüdiger Iffert: Structure and properties of small silicon and aluminum clusters. In: Journal of Computational Chemistry. 9, 1988, pp. 803-809, doi : 10.1002 / jcc.540090802 .
  • Karl Jug, Bernd Zimmermann, Patrizia Calaminici, Andreas M. Ko ster: Structure and stability of small copper clusters. In: The Journal of Chemical Physics. 116, 2002, p. 4497, doi : 10.1063 / 1.1436465 .
Simulation of solids using clusters
  • Karl Jug, Gerald Geudtner: Binding energies and bond distances of ion crystal clusters. In: Chemical Physics Letters. 208, 1993, pp. 537-540, doi : 10.1016 / 0009-2614 (93) 87185-6 .
  • Thomas Bredow, Karl Jug: Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile. In: Chemical Physics Letters. 223, 1994, pp. 89-94, doi : 10.1016 / 0009-2614 (94) 00408-0 .
Adsorption and catalysis on solid surfaces
  • Karl Jug, Gerald Geudtner, Thomas Bredow: Theoretical investigations on adsorption at ion crystal surfaces. In: Journal of Molecular Catalysis. 82, 1993, pp. 171-194, doi : 10.1016 / 0304-5102 (93) 80031-O .
  • Thomas Bredow, Karl Jug: Theoretical investigation of water adsorption at rutile and anatase surfaces. In: Surface Science. 327, 1995, pp. 398-408, doi : 10.1016 / 0039-6028 (94) 00851-5 .
  • Karl Jug, Thorsten Homann, Thomas Bredow: Reaction Mechanism of the Selective Catalytic Reduction of NO with NH3 and O2 to N2 and H2O. In: The Journal of Physical Chemistry A. 108, 2004, pp. 2966-2971, doi : 10.1021 / jp031113i . +
Polarizabilities
  • Patrizia Calaminici, Karl Jug, AM Köster: Density functional calculations of molecular polarizabilities and hyperpolarizabilities. In: The Journal of Chemical Physics. 109, 1998, p. 7756, doi : 10.1063 / 1.477421 .
  • Patrizia Calaminici, Andreas M. Köster, Alberto Vela, Karl Jug: Comparison of static polarizabilities of Cu, Na, and Li clusters. In: The Journal of Chemical Physics. 113, 2000, p. 2199, doi : 10.1063 / 1.482033 .
Cyclic clusters
  • Karl Jug, Hans-Peter Schluff, Hans Kupka, Rüdiger Iffert: Structure and properties of small silicon and aluminum clusters. In: Journal of Computational Chemistry. 9, 1988, pp. 803-809, doi : 10.1002 / jcc.540090802 .
  • Karl Jug, Bernd Zimmermann, Patrizia Calaminici, Andreas M. Ko ster: Structure and stability of small copper clusters. In: The Journal of Chemical Physics. 116, 2002, p. 4497, doi : 10.1063 / 1.1436465 .
Molecular dynamics
  • Nisanth N. Nair, Thomas Bredow, Karl Jug: Molecular dynamics implementation in MSINDO: Study of silicon clusters. In: Journal of Computational Chemistry. 25, 2004, pp. 1255-1263, doi : 10.1002 / jcc.20005 .
  • Karl Jug, Bettina Heidberg, Thomas Bredow: Molecular Dynamics Study of Water Adsorption Structures on the MgO (100) Surface. In: Journal of Physical Chemistry C. 111, 2007, pp. 6846-6851, doi : 10.1021 / jp067651n .
Solid-state thermodynamics
  • Florian Janetzko, Karl Jug: Miscibility of Zinc Chalcogenides. In: The Journal of Physical Chemistry A. 108, 2004, pp. 5449-5453, doi : 10.1021 / jp040061 + .