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1

σ−π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems †

Jug, Karl, Hiberty, Philippe C., Shaik, Sason

Journal:

Chemical Reviews

Année:

2001

Langue:

english

Fichier:

PDF, 323 KB

english, 2001

2

ChemInform Abstract: σ—π Energy Separation in Modern Electronic Theory for Ground States of Conjugated Systems

Karl Jug, Philippe Hiberty, Sason Shaik

Journal:

Année:

2001

Fichier:

PDF, 27 KB

2001

3

Pionier der modernen Quantenchemie: Hans Hellmann

Karl Jug, Wolfgang Ertmer, Joachim Heidberg, Manfred Heinemann, W. H. Eugen Schwarz

Journal:

Chemie in unserer Zeit

Année:

2004

Langue:

german

Fichier:

PDF, 722 KB

german, 2004

4

Generalized potential surfaces under inclusion of nuclear motion

Thomas Krüger, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 752 KB

english, 1987

5

Aromaticity as a Quantitative Concept. 7. Aromaticity Reaffirmed as a Multidimensional Characteristic†

Katritzky, Alan R., Karelson, Mati, Sild, Sulev, Krygowski, T. Marek, Jug, Karl

Journal:

Journal of Organic Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 61 KB

english, 1998

6

SINDO1 study of sulphur isomers and sulphur fluorine compounds

Karl Jug, Rüdiger Iffert

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 787 KB

english, 1989

7

Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexaatomic Heteroaromatic Ring Systems and Their Interrelationships

Katritzky, Alan R., Jug, Karl, Oniciu, Daniela C.

Journal:

Chemical Reviews

Année:

2001

Langue:

english

Fichier:

PDF, 464 KB

english, 2001

8

Bond order orbitals and eigenvalues

Journal:

Journal of the American Chemical Society

Année:

1978

Langue:

english

Fichier:

PDF, 597 KB

english, 1978

9

Solvation effects in SINDO1: Application to organic molecules

K�lle, Christian, Jug, Karl

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 182 KB

english, 1997

10

Approximate molecular electrostatic potentials from semiempirical wavefunctions

Krack, Matthias, K�ster, Andreas M., Jug, Karl

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 604 KB

english, 1997

11

Treatment of reactions in solutions with isodensity surfaces

Jug, Karl, K�lle, Christian, Neumann, Frank

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 198 KB

english, 1999

12

Consistent modifications of SINDO1: I. Approximations and parameters

Ahlswede, Bernd, Jug, Karl

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 170 KB

english, 1999

13

Consistent modifications of SINDO1: II. Applications to first- and second-row elements

Ahlswede, Bernd, Jug, Karl

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 162 KB

english, 1999

14

Extension of semiempirical methods to simulation of surfaces

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 941 KB

english, 1996

15

Population analysis of pair densities: A new way of visualization of molecular structure

Robert Ponec, Karl Jug

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 674 KB

english, 1996

16

Effective Hamiltonian-crystal field on the INDO level: Calculations of d-d spectra of some iron (II) compounds

Alexander V. Soudackov, Karl Jug

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 229 KB

english, 1997

17

Electrostatic model calculations on multiple adsorption at NaCl surfaces

Karl Jug, André M. Schmidt, Heiko Gerwens

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 227 KB

english, 1997

18

QCMEE study of the reductive half-reaction of glucose oxidase

Karl Jug, Heiko Gerwens

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 697 KB

english, 2000

19

The Formation of a Solid from the Reaction SiCl4(g) + O2(g) → SiO2(s) + 2Cl2(g)

Michael Binnewies, Karl Jug

Journal:

European Journal of Inorganic Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 642 KB

english, 2000

20

Unusual Ambident Behavior and Novel Ring Transformation of Oxazolo[3,2-a]pyridinium Salts

Eugene V. Babaev, Andrey V. Efimov, Dmitriy A. Maiboroda, Karl Jug

Journal:

European Journal of Organic Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 321 KB

english, 1998

21

Mechanism of cycloaddition to indolizines

Vahan V. Simonyan, Alexander I. Zinin, Eugene V. Babaev, Karl Jug

Journal:

Journal of Physical Organic Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 174 KB

english, 1998

22

MSINDO parameterization for third-row main group elements

Karl Jug, Gerald Geudtner, Thorsten Homann

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 182 KB

english, 2000

23

MSINDO study of large silsesquioxanes

Karl Jug, Daniel Wichmann

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 213 KB

english, 2000

24

Development of the cyclic cluster approach for ionic systems

Thomas Bredow, Gerald Geudtner, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 255 KB

english, 2001

25

Unusual Optical Properties of Mn-doped ZnO: The Search for a New Red Pigment—A Combined Experimental and Theoretical Study

Hilkka Saal, Michael Binnewies, Marius Schrader, Alexander Börger, Klaus-Dieter Becker, Viatcheslav A. Tikhomirov, Karl Jug

Journal:

Chemistry - A European Journal

Année:

2009

Langue:

english

Fichier:

PDF, 357 KB

english, 2009

26

ChemInform Abstract: The Formation of a Solid from the Reaction SiCl4(g) + O2(g)→SiO2 (s) + 2Cl2(g)

Michael Binnewies, Karl Jug

Journal:

Année:

2000

Fichier:

PDF, 29 KB

2000

27

ChemInform Abstract: Quantitative Measures of Aromaticity for Mono-, Bi-, and Tricyclic Penta- and Hexaatomic Heteroaromatic Ring Systems and Their Interrelationships

Alan R. Katritzky, Karl Jug, Daniela C. Oniciu

Journal:

Année:

2001

Fichier:

PDF, 25 KB

2001

28

Reaction Mechanism of Chlorosiloxane Ring Formation from SiCl4 and O2

Anil Kumar, Thorsten Homann, Karl Jug

Journal:

Année:

2002

Fichier:

PDF, 25 KB

2002

29

Mechanism of Ring and Cage Formation in Siloxanes

Journal:

Année:

2004

Fichier:

PDF, 47 KB

2004

30

Models for the Treatment of Crystalline Solids and Surfaces

Karl Jug, Thomas Bredow

Journal:

Année:

2004

Fichier:

PDF, 7 KB

2004

31

Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives

Patrizia Calaminici, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 191 KB

english, 2002

32

Bond energies for molecules, clusters, and deposit systems

Karl Jug, Gerald Geudtner

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 170 KB

english, 2003

33

MSINDO parameterization for third-row transition metals

Thomas Bredow, Gerald Geudtner, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 279 KB

english, 2001

34

Molecular dynamics implementation in MSINDO: Study of silicon clusters

Nisanth N. Nair, Thomas Bredow, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 229 KB

english, 2004

35

Models for the treatment of crystalline solids and surfaces

Karl Jug, Thomas Bredow

Journal:

Journal of Computational Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 568 KB

english, 2004

36

Anion substitution in zinc chalcogenides

Karl Jug, Viatcheslav A. Tikhomirov

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 98 KB

english, 2006

37

Influence of intrinsic defects on the properties of zinc oxide

Karl Jug, Viatcheslav A. Tikhomirov

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 228 KB

english, 2008

38

Properties of excited states of aromatic rings containing nitrogen

Karl Jug, Gerhard Hahn

Journal:

Journal of Computational Chemistry

Année:

1983

Langue:

english

Fichier:

PDF, 765 KB

english, 1983

39

A unified treatment of valence and bond order from density operators

Journal:

Journal of Computational Chemistry

Année:

1984

Langue:

english

Fichier:

PDF, 552 KB

english, 1984

40

Comparative studies on the reactivity of molecules by atomic valences

Karl Jug, Sabine Buss

Journal:

Journal of Computational Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 557 KB

english, 1985

41

Application of SINDO1 to chlorine and sodium compounds

Karl Jug, Joachim Schulz

Journal:

Journal of Computational Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 773 KB

english, 1987

42

Application of SINDO1 to sulphur compounds

Karl Jug, Rüdiger Iffert

Journal:

Journal of Computational Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 674 KB

english, 1987

43

Application of SINDO1 to phosphorus compounds

Karl Jug, Joachim Schulz

Journal:

Journal of Computational Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 736 KB

english, 1988

44

Application of SINDO1 to silicon, aluminum, and magnesium compounds

Karl Jug, Rüdiger Iffert

Journal:

Journal of Computational Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 752 KB

english, 1988

45

Structure and properties of small silicon and aluminum clusters

Karl Jug, Hans-Peter Schluff, Hans Kupka, Rüdiger Iffert

Journal:

Journal of Computational Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 554 KB

english, 1988

46

A concept of charge and valence for ab initio wave functions

Karl Jug, Eckhard Fasold, M. S. Gopinathan

Journal:

Journal of Computational Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 782 KB

english, 1989

47

Application of SINDO1 to organo-transition metal compounds

Jian Li, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 833 KB

english, 1992

48

Extension of SINDO1 to transition metal compounds

Jian Li, Paulo Correa De Mello, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 722 KB

english, 1992

49

Treatment of hydrogen bonding in SINDO1

Karl Jug, Gerald Geudtner

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 575 KB

english, 1993

50

SINDO1 study of the photoreaction of tetramethylene sulfone

Heiko Gerwens, Karl Jug

Journal:

Journal of Computational Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 673 KB

english, 1995