Lehrgebiet für Theoretische Chemie
Leibniz Universität Hannover
Publikationen
K. Jug, Mathematik in der Chemie, Hochschultext, Springer 1981, 2. Auflage 1993
Artikel (* eingeladen, ** Buchartikel)
177. V.A. Tikhomirov, G. Geudtner and K. Jug, Influence of Environment on Water Adsorption and Dissociation at Clean and Stepped Mg(100) Surfaces, J. Mol. Struct. 458, 161 - 169 (1999)
178. K. Jug, C. Kölle and F. Neumann, Treatment of Reactions in Solution with Isodensity Surfaces, J. Comput. Chem. 20, 301 - 304 (1999)
179. B. Ahlswede and K. Jug, Consistent Modifications in SINDO1. I. Approximations and Parameters, J. Comput. Chem. 20, 563 - 571 (1999)
180. B. Ahlswede and K. Jug, Consistent Modifications in SINDO1. II. Application to First- and Second-Row Elements, J. Comput. Chem. 20, 572 - 579 (1999)
181. G. De Luca, N. Russo, A.M.^M Köster, P. Calaminici and K. Jug, Density Functional Theory Calculations of Nuclear Quadrupole Coupling Constants with Calibrated 17O Quadrupole Moments, Mol. Phys. 97 , 347 - 354 (1999)
182. P. Calaminici, K. Jug, A.M. Köster, Static Polarizabilities of Nan(n≤ 9) Clusters: An All-Electron Density Functional Study, J. Chem. Phys. 111, 4613 - 4620 (1999)
183. M. Leboeuf, A.M. Kouml;ster, K. Jug, D.R. Salahub, Topological Analysis of the Molecular Electrostatic Potential, J. Chem. Phys. 111 , 4893 - 4905 (1999)
184. B. Ahlswede and K. Jug, MSINDO Study of the Adsorption of Water Molecules at Defective NaCl(100) Surfaces, Surf. Sci. 439 , 86 - 94 (1999)
185. D. Wichmann and K. Jug, MSINDO Study of Hydridosilsesquioxanes, J. Phys. Chem. B 103, 10087 - 10091 (1999)
186. E.V. Babaev, V.V. Simonyan, K. Yu. Pasichnichenko, V.M. Nosova, A.V. Kisin and K. Jug, Quantum Chemical Analysis and Experimental Study of the Cycloaddition Reaction between Aminoacetylenes and 6-Nitroindolizines. NMR and ab initio Evidence for the [4+2] Adduct Formation, J. Org. Chem. 64, 9057 - 9062 (1999)
187. B. Ahlswede, T. Homann and K. Jug, MSINDO Study of the Adsorption of Water Molecules at Defective MgO(100) Surfaces, Surf. Sci. 445 , 49 - 59 (2000)
188. K. Jug and H. Gerwens, Reductive Half-Reaction of Glucose Oxidase, Int. J. Quantum Chem. 77, 71 - 81 (2000)
189. P. Calaminici, K. Jug, A.M. Köster, V.E. Ingamells and M.G. Papadopoulos, Polarizabilities of Azabenzenes, J. Chem. Phys. 112 , 6301 - 6308 (2000)
190. M. Binnewies and K. Jug, The Formation of a Solid from the Reaction SiCl4(g) + O 2(g) => SiO2(s) + 2 Cl 2(g), Eur. J. Inorg. Chem. 2000 , 1127 - 1139
191. K. Jug, G. Geudtner and T. Homann, MSINDO Parametrization for Third-Row Main Group Elements, J. Comput. Chem. 21, 974 - 987 (2000)
192. P. Calaminici, A.M. Köster, A. Vela and K. Jug, Comparison of Static Polarizabilities of Cun , Nan and Li n(n≤ 9) Clusters, J. Chem. Phys. 113, 2199 - 2202 (2000)
193. K. Jug, L. Kunert and A.M. Köster, Dipole Moments and Molecular Electrostatic Potentials from MSINDO, Theor. Chem. Acc. 104 , 417 - 425 (2000)
194. V.A. Tikhomirov and K. Jug, MSINDO Study of Water Adsorption on the Clean MgO(100) Surface, J. Phys. Chem. B 104, 7619 - 7622 (2000)
195. K. Jug and D. Wichmann, MSINDO Study of Large Silsesquioxanes, J. Comput. Chem. 21, 1549 - 1553 (2000)
196. G. Geudtner, K. Jug and A.M. Köster, Cu Adsorption on the MgO(100) Surface, Surf. Sci. 467, 98 - 106 (2000)
197. T. Bredow, R.A. Evarestov and K. Jug, Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems, phys. stat. sol. 222, 495 - 516 (2000)
198. H. Reis, M.G. Papadopoulos, P.
Calaminici, K. Jug and
A.M.
Köster, Calculation of Macroscopic Linear and Nonlinear
Optical
Susceptibilities
for the Naphthalene, Anthracene and meta-Nitroaniline Crystals, Chem.
Phys. 261, 495 - 516 (2000)
199. T. Bredow, G. Geudtner and K. Jug, Development of the Cyclic Cluster Approach for Ionic Systems, J. Comput. Chem. 22, 89 - 101 (2001)
200. K. Jug, F. Janetzko and A.M. Köster, Calculation of Heat Capacities and Entropies of Metal Halides with Quantum Chemical Methods, J. Chem. Phys. 114, 5472 - 5481 (2001)
201. A. Katritzky, K. Jug and D.C. Oniciu, Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexa-atomic Heteroaromatic Ring Systems and Their Interrelationship, Chem. Rev. 101, 1421 - 1450 (2001)
202. K. Jug, P.C. Hiberty and S. Shaik, σ - π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems, Chem. Rev. 101, 1477 - 1500 (2001)
203. T. Bredow, G. Geudtner and K. Jug, MSINDO Parametrization for Third-Row Transition Metals, J. Comput. Chem. 22, 861 - 887 (2001)
204. E. Sicilia, G. De Luca, S. Chiodo, N. Russo, P. Calaminici, A.M. Köster and K. Jug, Density Functional Calculations of Nuclear Quadrupole Coupling Constants with Calibrated 14N Quadrupole Moments, Mol. Phys. 99, 1039 - 1051 (2001)
205. N. Schiefenhövel, M. Binnewies, F. Janetzko and K. Jug, Zur Thermodynamik von gasförmigen CrI2 , MnI2, FeI2 und CoI2 : experimentelle und quantenchemische Untersuchungen, Z. Allg. Anorg. Chem. 627, 1513 - 1517 (2001)
206. R. Ponec, J. Roithova and K. Jug, On the Nature of Bonding in High Energy Density Polynitrogen Species, J. Mol. Struct. (Theochem) 545, 255 - 264 (2001)
207. R.A. Evarestov, T. Bredow and K. Jug, Connection between Slab and Cluster Models for Crystalline Surfaces, Phys. Solid State 43, 1774 - 1782 (2001)
208. P. Calaminici, K. Jug and A.M. Köster, C. Arbez-Gindre, C.G. Screttas, Mechanism of Large First Hyperpolarizabilities of Phosphonic Acid Stilbene Derivatives, J. Comput. Chem. 23 , 291 - 297 (2002)
209. K. Jug and I. P. Gloriozov, Mechanism of Silsesquioxane Growth, Phys. Chem. Chem. Phys. 4, 1062 - 1066 (2002)
210. K. Jug, B. Zimmermann, P. Calaminici and A. M. Köster, Structure and Stability of Small Copper Clusters, J. Chem. Phys. 116 , 4497 - 4507 (2002)
211. F. Janetzko, T Bredow and K. Jug, Effects of Long Range Interactions in Cyclic Cluster Calculations of Metal Oxides, J. Chem. Phys. 116 , 8994 - 9004 (2002)
212. K. Jug and I. P. Gloriozov, Nonclassical Pathways for Silsesquioxane Growth, J. Phys. Chem. A 106, 4736 - 4744 (2002)
213. A. Kumar, T. Homann and K. Jug, Reaction Mechanism of Chlorosiloxane Ring Formation from SiCl4 and O2, J. Phys. Chem. A 106, 6802 - 6809 (2002)
214. T. Homann, T. Bredow and K. Jug, Adsorption of Small Molecules on the V2O5(001) Surface, Surf. Sci. 515 , 205 - 218 (2002)
*215. K. Jug, B. Zimmermann and A.M. Köster, Growth Pattern and Bonding in Copper Clusters, Int. J. Quantum Chem. 90, 594 - 602 (2002)
*216. R.F. Nalewajski and K. Jug, Information Distance Analysis of Bond Multiplicities in Model Systems, Reviews in Modern Quantum Chemistry, Vol. 1, 148 - 203, Ed. K.D. Sen, World Scientific, Singapore 2002
217. K Jug, S. Chiodo and F. Janetzko, Polarizabilities and First Hyperpolarizabilities of Stilbene Analogues, Chem. Phys. 287, 161 - 168 (2003)
218. K. Jug, S. Chiodo, P. Calaminici, A. Avramopoulos and M. G. Papadopoulos, Electronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles, J. Phys. Chem. A, 107, 4172 - 4183 (2003)
*219. G. Geudtner and K. Jug, Nucleation of CuGa Phases on the MgO (100) Surface, Z. Anorg. Allg. Chem. 629, 1731 - 1736 (2003)
**220. K. Jug, Mechanism of Ring and Cage Formation in Siloxanes, Silicon Chemistry: From Molecules to Extended Systems, 431 - 438, Ed. P. Jutzi, U. Schubert, Springer 2003
221. K. Jug and G. Geudtner, Bond Energies for Molecules, Clusters and Deposit Systems, J. Comput. Chem. 24, 2013 - 2022 (2003)
*222. K. Jug and G. Geudtner, Quantum Chemical Contributions on the Reactivity of Solids, J. Sol. State Chem. 176, 575 - 586 (2003)
223. F. Janetzko, R. A. Evarestov, T. Bredow and K. Jug, First-Principles and Semiempirical Cyclic Cluster Calculations for Single Oxygen Vacancies in Crystalline Al2O3 , phys. stat. sol. (b) 241, 1032 - 1040 (2004)
224. T. Bredow, T. Homann and K. Jug, Adsorption of NO, NH3 and H2O at V2O5/TiO2 Catalysts, Res. Chem. Intermed. 30, 65 - 73 (2004)
225. K. Jug, T. Homann and T. Bredow, Reaction
Mechanism of the
Selective Catalytic Reduction of NO with NH3 and O2
to N2 and H2O, J. Phys. Chem. A 108,
2966 - 2971 (2004)
226. N. N. Nair, T. Bredow and K. Jug, Molecular Dynamics
Implementation in MSINDO: Study of Silicon Clusters, J. Comput. Chem. 25,
1255 - 1263 (2004)
227. T. Homann, T. Bredow and K. Jug, Adsorption of Small Molecules on the Anatase (100) Surface, Surf. Sci. 555, 135 - 144 (2004)
**228. T. Bredow and K. Jug, MSINDO, Electronic
Encyclopedia of
Computational Chemistry, P. von R. Schleyer, H. F. Schaefer III,
P. R. Schreiner, W. L. Jorgensen, W. Thiel, R. C. Glen, Eds.,
Wiley, Chicester, UK, 2004, Article online posting date: 15th
May, DOI: 10.1002/0470845015.cu0001
229. F. Janetzko, K. Jug, Miscibility of Zinc Chalcogenides, J. Phys.
Chem. A 108, 5449 - 5453 (2004)
*230. M. Adachi, T. Bredow, K. Jug, What is the Origin of Color on
Metal Complex Dyes? Theoretical Analysis of a Ni-Coordinate Azo Dye,
Dyes and Pigments 63, 225 - 230 (2004)
*231. K. Jug, T. Bredow, Models for the Treatment of Crystalline Solids
and Surfaces, J. Comput. Chem. 25, 1551 - 1567 (2004)
*232. T. Bredow, K. Jug, Theory and Range of Modern Semiempirical Molecular Orbital Methods, Theor. Chem. Acc. 113, 1 - 14 (2005)
233. N. N. Nair, T. Bredow, K. Jug, Towards an Understanding of the Formation of Vanadia-Titania Catalysts, J. Phys. Chem. B 109, 12115 - 12123 (2005)234. K. Jug, N. N. Nair, T. Bredow, Molecular
Dynamics Investigation
of Oxygen Vacancy Diffusion in Rutile, Phys. Chem. Chem. Phys. 7, 2616 - 2621 (2005)
235. B. Heidberg, T. Bredow, K. Jug, Ceramic
Hydration with
Expansion: The Structure and Reaction of Water Layers on Magnesium
Oxide. A Cyclic Cluster Study, Mat. Sci. 23, 501 - 508 (2005)
236. K. Jug, N. N. Nair, T. Bredow, Molecular
Dynamics
Investigation of Water Adsorption on Rutile Surfaces, Surf. Sci. 590, 9 - 20 (2005)
237. K. Jug, N. N. Nair, T. Bredow, Reaction of
Surface Hydroxyl
Groups with VO4H3
on Anatase Surfaces, Surf. Sci. 596,
108 - 116 (2005)
238. K. Jug, I. P. Gloriozov, B. Heidberg,
Miscibility of Zinc
Sulfide and Zinc Phosphhide, J. Phys. chem. B 109, 21922 - 21927 (2005)
239. T. Bredow, K. Jug, R. A. Evarestov, Electronic
and Magnetic
Structure of ScMnO3, phys. stat. sol. B
243, R10-R12 (2006)
240. K. Jug, N. N. Nair, I. P. Gloriozov, Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides, J. Phys. Chem. B 110, 4111-4114 (2006)
241. K. Jug, V. A. Tikhomirov, Anion Substitution in
Zinc
Chalcogenides, J. Comput. Chem. 27,
1088-1092 (2006)
242. P. Calaminici, A. M. Köster, K.
Jug, D.
Gray, W. Blau,
Geometrical Effect on the First Hyperpolarizability of
Thiophene-Substituted Stilbene Derivatives, J. Mol. Struct.
(Theochem) 762, 87-91 (2006)
243. K. Jug, B. Heidberg, T. Bredow, Cyclic Cluster
Study of Water Adsorption Structures on the MgO(100) Surface, Surf.
Sci. 601, 1529-1535 (2007)
244. K. Jug, B. Heidberg, T. Bredow, Molecular Dynamics Study of Water Adsorption on the MgO(100) Surface, J. Phys. Chem. C 111, 6846-6851 (2007)
245. K. Jug, B. Heidberg, T. Bredow, Cyclic Cluster Study on the Formation of Brucite from Periclase and Water, J. Phys. Chem. C, 111, 13103-13108 (2007)
246. K. Jug, B. Heidberg, T. Bredow, K. Littmann, Cyclic Cluster Study on the Bulk Modulus and Hydration Pressure of Magnesia Expansion, J. Am. Ceram. Soc. 91, 1207-1213 (2008)
247. K. Jug, V. A. Tikhomirov, Influence of the Intrinsic Defects on the Properties of Zinc Oxide, J. Comput. Chem. 29, 2250-2254 (2008)
248. H. Saal, M. Binnewies, A. Börger, K. D. Becker, V. A. Tikhomirov, K. Jug, Optical Properties of Mn-doped ZnO: A Combined Experimental and Theoretical Study, Chem. Eur. J. 15, 6408-6414 (2009)
249. K. Jug, V. A. Tikhomirov, Comparative Studies of Cation Doping of ZnO with Mn, Fe, Co, J. Phys. Chem. A, im Druck
250. T. Bredow, R. Dronskowski, H. Ebert, K. Jug, Theory and Computer Simulation of Doping and Defects in Ionic Solids, Prog. Solid State Chem., eingereicht
251. H. Saal, M. Binnewies, A. Börger, K. D. Becker, V. A. Tikhomirov, K. Jug, The System Zn1-xMnxO: A Spectroscopic and Theoretical Study, Prog. Solid State Chem., eingereicht