Search Results

There are 8363 results for: content related to: Structure and stability of coiled carbon nanotubes

  1. Structural model of semi-metallic carbon nanotubes

    physica status solidi (b)

    Volume 250, Issue 12, December 2013, Pages: 2627–2630, Saša Dmitrović, Zoran P. Popović, Milan Damnjanović and Ivanka Milošević

    Version of Record online : 15 NOV 2013, DOI: 10.1002/pssb.201300086

  2. Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v–C82 and Sc2@C3v–C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 324–334, Yoshio Nishimoto, Zhi Wang, Keiji Morokuma and Stephan Irle

    Version of Record online : 19 JAN 2012, DOI: 10.1002/pssb.201100767

  3. You have full text access to this OnlineOpen article
    The topology of fullerenes

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 5, Issue 1, January/February 2015, Pages: 96–145, Peter Schwerdtfeger, Lukas N Wirz and James Avery

    Version of Record online : 27 OCT 2014, DOI: 10.1002/wcms.1207

  4. Extensions of DFTB to investigate molecular complexes and clusters

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 245–258, Mathias Rapacioli, Aude Simon, Léo Dontot and Fernand Spiegelman

    Version of Record online : 27 DEC 2011, DOI: 10.1002/pssb.201100615

  5. Optical properties of coiled carbon nanotubes: A simple model

    physica status solidi (b)

    Volume 248, Issue 11, November 2011, Pages: 2585–2588, Ivanka Milošević, Zoran Popović, Saša Dmitrović and Milan Damnjanović

    Version of Record online : 21 SEP 2011, DOI: 10.1002/pssb.201100181

  6. Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

    Journal of Computational Chemistry

    Volume 38, Issue 7, March 15, 2017, Pages: 406–418, Yoshio Nishimoto and Dmitri G. Fedorov

    Version of Record online : 23 JAN 2017, DOI: 10.1002/jcc.24693

  7. Catalyst preparation with ball milling for catalytic synthesis of coiled carbon nanotubes

    physica status solidi (b)

    Volume 247, Issue 11-12, December 2010, Pages: 2713–2716, Dóra Fejes, László Forró and Klara Hernadi

    Version of Record online : 9 SEP 2010, DOI: 10.1002/pssb.201000235

  8. Density functional tight binding: application to organic and biological molecules

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 1, January/February 2014, Pages: 49–61, Michael Gaus, Qiang Cui and Marcus Elstner

    Version of Record online : 13 JUN 2013, DOI: 10.1002/wcms.1156

  9. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 276–282, Alberto Zobelli, Viktoria Ivanovskaya, Philipp Wagner, Irene Suarez-Martinez, Abu Yaya and Chris P. Ewels

    Version of Record online : 23 DEC 2011, DOI: 10.1002/pssb.201100630

  10. Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 259–269, Zoltán Bodrog and Bálint Aradi

    Version of Record online : 27 DEC 2011, DOI: 10.1002/pssb.201100524

  11. Description of non-covalent interactions in SCC-DFTB methods

    Journal of Computational Chemistry

    Volume 38, Issue 10, April 15, 2017, Pages: 688–697, Vijay Madhav Miriyala and Jan Řezáč

    Version of Record online : 17 JAN 2017, DOI: 10.1002/jcc.24725

  12. Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald method

    Journal of Computational Chemistry

    Volume 37, Issue 31, December 5, 2016, Pages: 2701–2711, Hiroaki Nishizawa and Hisashi Okumura

    Version of Record online : 8 OCT 2016, DOI: 10.1002/jcc.24497

  13. Evolution of physical properties of conjugated systems

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 306–316, Wun-Fan Li, Marcin Andrzejak and Henryk A. Witek

    Version of Record online : 23 DEC 2011, DOI: 10.1002/pssb.201100651

  14. SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

    Journal of Computational Chemistry

    Volume 36, Issue 27, October 15, 2015, Pages: 2075–2087, Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi and Thomas Frauenheim

    Version of Record online : 17 AUG 2015, DOI: 10.1002/jcc.24046

  15. Nonclassical fullerenes with a heptagon violating the pentagon adjacency penalty rule

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1715–1721, Li-Hua Gan, Jian-Qiang Zhao and Qun Hui

    Version of Record online : 15 JAN 2010, DOI: 10.1002/jcc.21459

  16. A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

    Journal of Computational Chemistry

    Volume 33, Issue 12, 5 May 2012, Pages: 1165–1178, Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa and Th. Frauenheim

    Version of Record online : 6 MAR 2012, DOI: 10.1002/jcc.22945

  17. Range separated functionals in the density functional based tight-binding method: Formalism

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 237–244, Thomas A. Niehaus and Fabio Della Sala

    Version of Record online : 20 DEC 2011, DOI: 10.1002/pssb.201100694

  18. Carbon nanobamboo: Junctions between left and right handed single walled carbon nanotubes

    physica status solidi (b)

    Volume 249, Issue 12, December 2012, Pages: 2652–2655, Á. Rusznyák, J. Koltai, V. Zólyomi and J. Kürti

    Version of Record online : 6 NOV 2012, DOI: 10.1002/pssb.201200453

  19. Synthesis, Properties, and Packing Structures of Corannulene-Based π-Systems Containing Heptagons

    Chemistry – An Asian Journal

    Volume 10, Issue 8, August 2015, Pages: 1635–1639, Kenta Kato, Prof. Dr. Yasutomo Segawa, Prof. Dr. Lawrence T. Scott and Prof. Dr. Kenichiro Itami

    Version of Record online : 25 JUN 2015, DOI: 10.1002/asia.201500560

  20. Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1841–1854, Guishan Zheng, Marcus Lundberg, Jacek Jakowski, Thom Vreven, Michael J. Frisch and Keiji Morokuma

    Version of Record online : 23 MAR 2009, DOI: 10.1002/qua.22002