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1

Quantum-chemical Descriptors for Estimating the Acute Toxicity of Electrophiles to the Fathed minnow (Pimephales promelas): An Analysis Based on Molecular Mechanisms

Stoyan Karabunarliev, Ovanes G. Mekenyan, Walter Karcher, Christine L. Russom, Steven P. Bradbury

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 820 KB

english, 1996

2

An extension of the Coulson-Rushbrooke-Longuet-Higgins theorem

Stojan Karabunarliev, Nikolay Tyutyulkov

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1989

Language:

english

File:

PDF, 301 KB

english, 1989

3

New developments in a hazard identification algorithm for hormone receptor ligands

Ovanes Mekenyan, Nina Nikolova, Stoyan Karabunarliev, Steven P. Bradbury, Gerald T. Ankley, Bjorn Hansen

Journal:

Molecular Informatics

Year:

1999

Language:

english

File:

PDF, 883 KB

english, 1999

4

Aspects of High Spin Formation in Organic π-Systems

Martin Baumgarten, Daniel Caparros, Kimihiro Yoshimura, Stoyan Karabunarliev

Journal:

Year:

2003

File:

PDF, 58 KB

2003

5

Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation

Nikolai Ralev, Stoyan Karabunarliev, Ovanes Mekenyan, Danail Bonchev, Alexandru T. Balaban

Journal:

Journal of Computational Chemistry

Year:

1985

Language:

english

File:

PDF, 327 KB

english, 1985

6

Energy spectra of infinite phenylenes

M. Baumgarten, F. Dietz, K. Müllen, S. Karabunarliev, N. Tyutyulkov

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 325 KB

english, 1994

7

The microcomputer OASIS system for predicting the biological activity of chemical compounds

Ovanes Mekenyan, Stoyan Karabunarliev, Danail Bonchev

Journal:

Computers & Chemistry

Year:

1990

Language:

english

File:

PDF, 754 KB

english, 1990

8

Coding of chemical structures based on a line notation

Stoyan Karabunarliev, Julian Ivanov, Ovanes Mekenyan

Journal:

Computers & Chemistry

Year:

1994

Language:

english

File:

PDF, 344 KB

english, 1994

9

A new development of the oasis computer system for modeling molecular properties

Ovanes G. Mekenyan, Stoyan H. Karabunarliev, Julian M. Ivanov, Dimitar N. Dimitrov

Journal:

Computers & Chemistry

Year:

1994

Language:

english

File:

PDF, 1.62 MB

english, 1994

10

Structure and properties of non-classical polymers. IV. Magnetic properties of polymers with superexchange interaction

N.N. Tyutyulkov, S.H. Karabunarliev

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 541 KB

english, 1987

11

Energy spectra and magnetic properties of radialenes, dendralenes and their poly-radical ions. A new class of polaronic high-spin π-systems

N. Tyutyulkov, F. Dietz, K. Müllen, M. Baumgarten, S. Karabunarliev

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.05 MB

english, 1994

12

Structure and optical absorption of oligorylenes upon doping

Stoyan Karabunarliev, Liletta Gherghel, Karl-Heinz Koch, Martin Baumgarten

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.07 MB

english, 1994

13

Bond alternation and electronic structure of poly(perinaphthalene)

S. Karabunarliev, M. Baumgarten, K. Müllen, N. Tyutyulkov

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 954 KB

english, 1994

14

The ground state spin multiplicity of Schlenk-type biradicals and the influence of additional linkage to ladder type structures

Jingping Zhang, Stoyan Karabunarliev, Martin Baumgarten

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 889 KB

english, 1996

15

Photoswitching of dipole moments, charge-transfer and spectroscopic properties

F. Dietz, G. Olbrich, S. Karabunarliev, N. Tyutyulkov

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 252 KB

english, 2003

16

Rule interpreter: a chemical language for structure-based screening

Stoyan Karabunarliev, Nina Nikolova, Nikolay Nikolov, Ovanes Mekenyan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 221 KB

english, 2003

17

Using antiferromagnetic couplers for high-spin ground states in ion radicals

Stoyan Karabunarliev, Martin Baumgarten

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 181 KB

english, 2000

18

Characterization of reduced porphyrinatozinc(II) complexes by EPR/ENDOR/TRIPLE and optical absorption spectroscopy

Jürgen Pawlik, Lileta Gherghel, Stoyan Karabunarliev, Martin Baumgarten

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 932 KB

english, 1997

19

Reverting the effect of magnetic couplers in bridged di- and polyradicals

Martin Baumgarten, Stoyan Karabunarliev

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 462 KB

english, 1999

20

Photoswitching of the magnetic properties of one-dimensional π-electron systems: III. Photochromic polymers with polymethine radicals in the elementary units

F. Dietz, A. Staykov, S. Karabunarliev, N. Tyutyulkov

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2003

Language:

english

File:

PDF, 229 KB

english, 2003

21

Quantum-chemical Descriptors for Estimating the Acute Toxicity of Substituted Benzenes to the Guppy (Poecilia reticulata) and Fathead Minnow (Pimephales promelas)

Stoyan Karabunarliev, Ovanes G. Mekenyan, Walter Karcher, Christine L. Russom, Steven P. Bradbury

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 952 KB

english, 1996

22

Energy relaxation dynamics and universal scaling laws in organic light-emitting diodes

Eric R. Bittner, Stoyan Karabunarliev

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 277 KB

english, 2003

23

Structure and properties of nonclassical polymers. III. Magnetic characteristics at finite temperatures

N. N. Tyutyulkov, S. C. Karabunarliev

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 481 KB

english, 1986

24

Structure and properties of non-classical polymers II. Band structure and spin densities

Nikolai Tyutyulkov, Oskar E. Polansky, Peter Schuster, Stojan karabunarliev, Christo I. Ivanov

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1985

Language:

english

File:

PDF, 682 KB

english, 1985

25

Structure and properties of non-classical polymers

N. Tyutyulkov, F. Dietz, K. Müllen, M. Baumgarten, S. Karabunarliev

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 659 KB

english, 1993

26

On the effective spin exchange in non-classical organic polymers

C.I. Ivanov, N. Tyutyulkov, S. Karabunarliev

Journal:

Journal of Magnetism and Magnetic Materials

Year:

1990

Language:

english

File:

PDF, 888 KB

english, 1990

27

Simulation of chemical metabolism for fate and hazard assessment. IV. Computer-based derivation of metabolic simulators from documented metabolism maps

Karabunarliev, S., Dimitrov, S., Pavlov, T., Nedelcheva, D., Mekenyan, O.

Journal:

SAR and QSAR in Environmental Research

Year:

2012

Language:

english

File:

PDF, 370 KB

english, 2012

28

Adiabatic One- and Two-Photon Excited States in Phenylene-Based Conjugated Oligomers: A Quantum-Chemical Study

Karabunarliev, Stoyan, Baumgarten, Martin, Müllen, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 136 KB

english, 2000

29

Radical anions of π-conjugated oligomers and polymers: Delocalization and self trapping

Martin Baumgarten, Lileta Gherghel, Stoyan Karabunarliev

Journal:

Synthetic Metals

Year:

1995

Language:

english

File:

PDF, 422 KB

english, 1995

30

Band structure of quasi-one-dimensional polycondensed aromatic hydrocarbons I. Poly(periacene)s

Baumgarten, Martin, Karabunarliev, Stoyan, Koch, Karl-Heinz, MÃ¼llen, Klaus, Tyutyulkov, Nikolay

Journal:

Synthetic Metals

Year:

1992

Language:

english

File:

PDF, 730 KB

english, 1992

31

Rigorous Franck–Condon absorption and emission spectra of conjugated oligomers from quantum chemistry

Karabunarliev, Stoyan, Baumgarten, Martin, Bittner, Eric R., Müllen, Klaus

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 512 KB

english, 2000

32

A class of narrow-band high-spin organic polymers I. Polymers with direct exchange interaction between orthogonal Ï-orbitals

MÃ¼llen, Klaus, Baumgarten, Martin, Tyutyulkov, Nikolay, Karabunarliev, Stojan

Journal:

Synthetic Metals

Year:

1991

Language:

english

File:

PDF, 479 KB

english, 1991

33

Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials?Electronic supplementary information (ESI) available: Figures, table and geometries. See http://www.rsc.org/suppdata/cp/b2/b204763b/

Ivanova, Anela, Baumgarten, Martin, Karabunarliev, Stoyan, Tyutyulkov, Nikolai

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 548 KB

english, 2002

34

A class of narrow-band high-spin organic polymers II. Polymers with indirect exchange interaction

Tyutyulkov, Nikolay, Karabunarliev, Stoyan, Müllen, Klaus, Baumgarten, Martin

Journal:

Synthetic Metals

Year:

1992

Language:

english

File:

PDF, 655 KB

english, 1992

35

Structure and properties of nonclassical polymers VIII. Polymers with oxygen atoms in the elementary cell

Tyutyulkov, N.N., Karabunarliev, S.H., Tsonchev, S.I.

Journal:

Synthetic Metals

Year:

1989

Language:

english

File:

PDF, 478 KB

english, 1989

36

Band structure of quasi-1D polycondensed hydrocarbons II. Energy spectra of ribbon polymers in relation to graphite

Tyutyulkov, Nikolai, Karabunarliev, Stoyan, Müllen, Klaus, Baumgarten, Martin

Journal:

Synthetic Metals

Year:

1993

Language:

english

File:

PDF, 925 KB

english, 1993

37

Crossover to an Even-Parity Lowest Excited Singlet in Large Oligorylenes: A Theoretical Study

Karabunarliev, Stoyan, Baumgarten, Martin, Müllen, Klaus

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

38

A Computationally-Based Hazard Identification Algorithm That Incorporates Ligand Flexibility. 1. Identification of Potential Androgen Receptor Ligands

Mekenyan, Ovanes, Ivanov, Julian, Karabunarliev, Stoyan, Bradbury, Steven P., Ankley, Gerald T., Karcher, Walter

Journal:

Environmental Science & Technology

Year:

1997

Language:

english

File:

PDF, 292 KB

english, 1997

39

A New Class of Narrow-Band Organic Polymers with a Ferromagnetic Ground State

Tyutyulkov, Nikolay, Karabunarliev, Stojan, Ivanov, Christo

Journal:

Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics

Year:

1989

Language:

english

File:

PDF, 402 KB

english, 1989

40

The Use of Computer Based Structure-Activity Relationships in the Risk Assessment of Industrial Chemicals

Karcher, W., Karabunarliev, S.

Journal:

Journal of Chemical Information and Modeling

Year:

1996

Language:

english

File:

PDF, 246 KB

english, 1996

41

Conformational Coverage by a Genetic Algorithm

Mekenyan, O., Dimitrov, D., Nikolova, N., Karabunarliev, S.

Journal:

Journal of Chemical Information and Modeling

Year:

1999

Language:

english

File:

PDF, 845 KB

english, 1999

42

3DGEN: A system for exhaustive 3D molecular design proceeding from molecular topology

Ivanov, Julian, Karabunarliev, St., Mekenyan, O.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.30 MB

english, 1994

43

Electroluminescence Yield in Donor−Acceptor Copolymers and Diblock Polymers: A Comparative Theoretical Study †

Karabunarliev, Stoyan, Bittner, Eric R.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

44

Design of ferromagnetic alternating stacks of neutral and ion-radical hydrocarbonsElectronic supplementary information (ESI) available: Optimised geometries, spin densities and singlet?triplet splittings for systems studied. See http://www.rsc.org/suppdata/cp/b3/b309328j/

Ivanova, A., Baumgarten, M., Karabunarliev, S., Tyutyulkov, N.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 413 KB

english, 2003

45

Structure and Energy Spectra of a Class of Polybenzenoid Clar 's Hydrocarbons and 1-D Polymers

Dietz, Fritz, Tyutyulkov, Nikolay, Karabunarliev, Stoyan, Hristov, Jordan, MÜllen, Klaus

Journal:

Polycyclic Aromatic Compounds

Year:

1999

Language:

english

File:

PDF, 687 KB

english, 1999

46

Aspects of High Spin Formation in Organic π-Systems

Baumgarten, Martin, Caparros, Daniel, Yoshimura, Kimihiro, Karabunarliev, Stoyan

Journal:

Molecular Crystals and Liquid Crystals

Year:

2002

Language:

english

File:

PDF, 623 KB

english, 2002

47

Exciton dissociation dynamics in model donor-acceptor polymer heterojunctions. I. Energetics and spectra

Bittner, Eric R., Ramon, John Glenn Santos, Karabunarliev, Stoyan

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 501 KB

english, 2005

48

Polaron–excitons and electron–vibrational band shapes in conjugated polymers

Karabunarliev, Stoyan, Bittner, Eric R.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 383 KB

english, 2003

49

Franck–Condon spectra and electron-libration coupling in para-polyphenyls

Karabunarliev, Stoyan, Bittner, Eric R., Baumgarten, Martin

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 500 KB

english, 2001

50

Spin-Dependent Electron-Hole Capture Kinetics in Luminescent Conjugated Polymers

Karabunarliev, Stoyan, Bittner, Eric R.

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 192 KB

english, 2003

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