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1

Dispersion of Single-Walled Carbon Nanotubes with Oligo( p -phenylene ethynylene)s: A DFT Study

Aljohani, Suad, Alrawashdeh, Ahmad I., Khan, Mohammad Zahidul H., Zhao, Yuming, Lagowski, Jolanta B.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 4.02 MB

english, 2017

2

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

Perdew, John P., Levy, Mel, Painter, G. S., Wei, Siqing, Lagowski, Jolanta B.

Journal:

Physical Review B

Year:

1988

Language:

english

File:

PDF, 808 KB

english, 1988

3

Trends in geometric and electronic properties of thiophene- and cyclopentadiene-based polymers

Hamsa Subramanian, Jolanta B. Lagowski

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

4

Electric field effects on bipolaron transport in heterocyclic conjugated polymers with application to polythiophene

Yaping Li, Jolanta B. Lagowski

Journal:

Optical Materials

Year:

2010

Language:

english

File:

PDF, 939 KB

english, 2010

5

Computationally designed monomers for molecular imprinting of chemical warfare agents – Part V

Dumitru Pavel, Jolanta Lagowski, Carmela Jackson Lepage

Journal:

Year:

2006

Language:

english

File:

PDF, 1.02 MB

english, 2006

6

Electronic structure properties of fluorene-phenylene monomer and its derivatives: TD-DFT study

Zhijun Gong, Jolanta B. Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 297 KB

english, 2005

7

Theoretical study of the structures and electronic properties of the dimers of fluorene and carbazole and their derivatives

Zhijun Gong, Jolanta B. Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 552 KB

english, 2008

8

Electronic band structure of alternating fluorene-oxadiazole conjugated copolymer – A 1D solid-state DFT study

Lin Ling, Jolanta B. Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

9

Ab initio investigation of conformational and excitation energies of phenylene vinylene oligomers

Jolanta B Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 343 KB

english, 2002

10

Singlet excitation energies of end-substituted phenylene vinylene oligomers

Jolanta B Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 235 KB

english, 2003

11

Comparison of ground and excited state polarizabilities of thiophene, cyclopentadiene, and fulvene oligomers and their cyano substituted derivatives—Ab initio study

Sultana Ferdous, Jolanta B. Lagowski

Journal:

Journal of Polymer Science Part B: Polymer Physics

Year:

2007

Language:

english

File:

PDF, 370 KB

english, 2007

12

Singlet excitation energies of thiophene derivatives of fluorene: TD-DFT study

Zhijun Gong, Jolanta B. Lagowski

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 224 KB

english, 2007

13

Computationally designed monomers and polymers for molecular imprinting of theophylline and its derivatives. Part I

Dumitru Pavel, Jolanta Lagowski

Journal:

Year:

2005

Language:

english

File:

PDF, 975 KB

english, 2005

14

Computationally designed monomers and polymers for molecular imprinting of theophylline—part II

Dumitru Pavel, Jolanta Lagowski

Journal:

Year:

2005

Language:

english

File:

PDF, 1005 KB

english, 2005

15

Charge carrier mobility in conjugated organic polymers – Case studies using multi-step computational approach

Yaping Li, Jolanta B. Lagowski

Journal:

Year:

2011

Language:

english

File:

PDF, 760 KB

english, 2011

16

A multi-step simulation of electron mobility in fluorene–benzothiadiazole conjugated polymer – Case study

Yaping Li, Jolanta B. Lagowski

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 597 KB

english, 2011

17

The Effect of Side-Chain Length on the Solid-State Structure and Optoelectronic Properties of Fluorene- alt -Benzothiadiazole Based Conjugated Polymers—A DFT Study

Eslamibidgoli, Mohammad J., Lagowski, Jolanta B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.99 MB

english, 2012

18

Erratum: Stiff chain model−functional integral approach [J. Chem. Phys. 95, 1266 (1991)]

Lagowski, Jolanta B., Noolandi, Jaan, Nickel, Bernie

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 289 KB

english, 1992

19

Stiff chain model—functional integral approach

Lagowski, Jolanta B., Noolandi, Jaan, Nickel, Bernie

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 568 KB

english, 1991

20

DFT study of electronic band structure of alternating triphenylamine-fluorene copolymers

Ling, Lin, Lagowski, Jolanta B.

Journal:

Year:

2013

Language:

english

File:

PDF, 855 KB

english, 2013

21

Density functional study of the electronic and optical properties of fluorene-thieno[3,2- b ]thiophene-based conjugated copolymers

Gong, Zhijun, Lagowski, Jolanta B.

Journal:

Molecular Simulation

Year:

2009

Language:

english

File:

PDF, 345 KB

english, 2009

22

from two theoretical points of view

Fischer, Charlotte Froese, Lagowski, Jolanta B., Vosko, S. H.

Journal:

Physical Review Letters

Year:

1987

Language:

english

File:

PDF, 699 KB

english, 1987

23

from density-functional theory

Vosko, S. H., Lagowski, Jolanta B., Mayer, I. L.

Journal:

Physical Review A

Year:

1989

Language:

english

File:

PDF, 185 KB

english, 1989

24

J -independent relativistic contributions to the s - d interconfiguration energies of the iron series: Some consequences for density-functional theory

Lagowski, Jolanta B., Vosko, S. H.

Journal:

Physical Review A

Year:

1989

Language:

english

File:

PDF, 315 KB

english, 1989

25

Mean Field Theory for Semiflexible Nematic Polymers

Lagowski, Jolanta B., Noolandi, Jaan

Journal:

Molecular Crystals and Liquid Crystals

Year:

1991

Language:

english

File:

PDF, 406 KB

english, 1991

26

SPIE Proceedings [SPIE Photonics North 2011 - Ottawa, Canada (Monday 16 May 2011)] Photonics North 2011 - Charge carrier mobility in conjugated organic polymers: simulation of an electron mobility in a carbazole-benzothiadiazole-based polymer

Li, Yaping, Lagowski, Jolanta B., Kashyap, Raman, Têtu, Michel, Kleiman, Rafael N.

Year:

2011

Language:

english

File:

PDF, 266 KB

english, 2011

27

DFT Investigation of the Interaction between Single-Walled Carbon Nanotubes and Fluorene-Based Conjugated Oligomers

Khan, Mohammad Zahidul H., Alrawashdeh, Ahmad I., Aljohani, Suad, Zhao, Yuming, Lagowski, Jolanta

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.88 MB

english, 2017

28

Assessment of the performance of four dispersion-corrected DFT methods using optoelectronic properties and binding energies of organic monomer/fullerene pairs

Ayoub, Sarah A., Lagowski, Jolanta B.

Journal:

Computational and Theoretical Chemistry

Year:

2018

Language:

english

File:

PDF, 3.99 MB

english, 2018

29

Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties

Ayoub, Sarah A., Lagowski, Jolanta B.

Journal:

Materials & Design

Year:

2018

Language:

english

File:

PDF, 2.20 MB

english, 2018

30

The role of the solvent and the size of the nanotube in the non-covalent dispersion of carbon nanotubes with short organic oligomers – a DFT study

Alrawashdeh, Ahmad I., Lagowski, Jolanta B.

Journal:

Year:

2018

Language:

english

File:

PDF, 959 KB

english, 2018

31

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

Alrawashdeh, Ahmad I., Zhao, Yuming, Lagowski, Jolanta B.

Journal:

Year:

2019

File:

PDF, 3.64 MB

2019

32

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

Alrawashdeh, Ahmad I., Zhao, Yuming, Lagowski, Jolanta B.

Journal:

Year:

2019

Language:

english

File:

PDF, 3.64 MB

english, 2019

33

Side chain effect on conjugated polymer/fullerene interfaces in organic solar cells: a DFT study

Ayoub, Sarah A., Lagowski, Jolanta B.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 9.15 MB

english, 2019

34

Side chain effect on conjugated polymer/fullerene interfaces in organic solar cells: a DFT study

Ayoub, Sarah A., Lagowski, Jolanta B.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 9.15 MB

2019