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There are 487 results for: content related to: Motif Transition in Growth Patterns of Small to Medium-Sized Silicon Clusters

  1. GIAO/DFT calculations of relative conformer energies and 1H NMR shifts of unsaturated alcohols in benzene

    Journal of Physical Organic Chemistry

    Volume 25, Issue 8, August 2012, Pages: 628–642, John S. Lomas and François Maurel

    Article first published online : 5 DEC 2011, DOI: 10.1002/poc.1954

  2. A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 660–669, Simone Morpurgo

    Article first published online : 13 FEB 2015, DOI: 10.1002/jcc.23843

  3. Theoretical study of spectroscopic properties of insulated molecular wires formed by substituted oligothiophenes and cross-linked α-cyclodextrin

    Journal of Polymer Science Part B: Polymer Physics

    Volume 49, Issue 15, 1 August 2011, Pages: 1101–1111, Mateus F. Venâncio, Clebio S. Nascimento Jr., Cleber P. A. Anconi, Juliana Fedoce Lopes, Willian R. Rocha, Hélio F. Dos Santos and Wagner B. De Almeida

    Article first published online : 18 MAY 2011, DOI: 10.1002/polb.22278

  4. Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer

    Journal of Computational Chemistry

    Volume 32, Issue 14, 15 November 2011, Pages: 3062–3067, Michinori Sumimoto, Yukio Kawashima, Daisuke Yokogawa, Kenji Hori and Hitoshi Fujimoto

    Article first published online : 25 JUL 2011, DOI: 10.1002/jcc.21889

  5. A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid

    International Journal of Quantum Chemistry

    Volume 108, Issue 3, 2008, Pages: 521–531, Fang-Fang Jian, Pu-Su Zhao, Yu-Feng Li, Xian Wang and Qing Yu

    Article first published online : 26 SEP 2007, DOI: 10.1002/qua.21511

  6. Theoretical study of electronic properties of organic photovoltaic materials

    Journal of Computational Chemistry

    Volume 30, Issue 7, May 2009, Pages: 1027–1037, Erika Ivonne López-Martínez, Luz María Rodríguez-Valdez, Norma Flores-Holguín, Alfredo Márquez-Lucero and Daniel Glossman-Mitnik

    Article first published online : 22 OCT 2008, DOI: 10.1002/jcc.21126

  7. Theoretical investigations on C2H4Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 449–457, Saba Niaz, Taniya Manzoor, Nasarul Islam and Altaf Hussain Pandith

    Article first published online : 4 DEC 2013, DOI: 10.1002/qua.24587

  8. Donor–acceptor diethynylsilane oligomers: A second-order nonlinear optical material

    Journal of Polymer Science Part B: Polymer Physics

    Volume 49, Issue 19, 1 October 2011, Pages: 1410–1419, Ana E. De A. Machado, Leonardo A. De Souza, Hélio F. Dos Santos and Wagner B. De Almeida

    Article first published online : 9 AUG 2011, DOI: 10.1002/polb.22324

  9. The confirmation of accurate combination of functional and basis set for transition-metal dimers: Fe2, Co2, Ni2, Ru2, Rh2, Pd2, Os2, Ir2, and Pt2

    International Journal of Quantum Chemistry

    Volume 108, Issue 9, 2008, Pages: 1505–1517, Jiguang Du, Xiyuan Sun and Hongyan Wang

    Article first published online : 7 APR 2008, DOI: 10.1002/qua.21684

  10. Theoretical study of the vibrational frequencies of carbon disulfide

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 429–435, Zerong Daniel Wang, Meagan Hysmith, Motoko Yoshida, Ben George and Perla Cristina Quintana

    Article first published online : 25 NOV 2013, DOI: 10.1002/qua.24586

  11. Theoretical investigation on redox-switchable second-order nonlinear optical responses of push–pull Cp*CoEt2C2B4H3-expanded (metallo)porphyrins

    Journal of Computational Chemistry

    Volume 33, Issue 2, 15 January 2012, Pages: 211–219, Nana Ma, Chunguang Liu, Yongqing Qiu, Shiling Sun and Zhongmin Su

    Article first published online : 1 NOV 2011, DOI: 10.1002/jcc.21966

  12. A computational study of the absorption spectra of 1-substituted phenyl-3,5-diphenylformazans

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2140–2146, Habi̇be Tezcan and Nesri̇n Tokay

    Article first published online : 12 MAY 2010, DOI: 10.1002/qua.22639

  13. Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

    ChemPhysChem

    Volume 6, Issue 7, July 11, 2005, Pages: 1393–1410, Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser, Antony Fouqueau and Mark Earl Casida

    Article first published online : 21 JUN 2005, DOI: 10.1002/cphc.200400584

  14. Homogeneous and unimolecular gas-phase thermal decomposition kinetics of methyl benzoylformate: experimental and theoretical study

    Journal of Physical Organic Chemistry

    Volume 28, Issue 1, January 2015, Pages: 40–46, Yeljair Monascal, Alexis Maldonado, José R. Mora, Tania Córdova and Gabriel Chuchani

    Article first published online : 7 DEC 2014, DOI: 10.1002/poc.3396

  15. Comparison of density functional theory predictions of gas-phase deprotonation data

    International Journal of Quantum Chemistry

    Volume 105, Issue 6, 2005, Pages: 580–587, Matthew D. Liptak and George C. Shields

    Article first published online : 20 JUN 2005, DOI: 10.1002/qua.20686

  16. Theoretical study on monometallic cyanide cluster fullerenes YCN@C72

    International Journal of Quantum Chemistry

    Volume 116, Issue 6, March 15, 2016, Pages: 438–443, Xu Gao, Li-Juan Zhao and Dong-Lai Wang

    Article first published online : 22 DEC 2015, DOI: 10.1002/qua.25062

  17. Motif Transition in Growth Patterns of Small to Medium-Sized Silicon Clusters

    Angewandte Chemie

    Volume 117, Issue 10, February 25, 2005, Pages: 1515–1518, Soohaeng Yoo and Xiao Cheng Zeng

    Article first published online : 26 JAN 2005, DOI: 10.1002/ange.200461753

  18. Structural, 103Rh NMR and DFT Studies of a Bis(phosphane)RhIII–Porphyrin Derivative

    European Journal of Inorganic Chemistry

    Volume 2009, Issue 17, June 2009, Pages: 2512–2523, Orde Q. Munro, Greville L. Camp and Laurence Carlton

    Article first published online : 29 APR 2009, DOI: 10.1002/ejic.200800837

  19. Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

    Journal of Computational Chemistry

    Volume 28, Issue 15, 30 November 2007, Pages: 2431–2442, Anan Wu, Ying Zhang, Xin Xu and Yijing Yan

    Article first published online : 22 AUG 2007, DOI: 10.1002/jcc.20641

  20. Excess polarizabilities upon excitation from the ground state to the first dipole-allowed excited state of diphenylpolyenes

    International Journal of Quantum Chemistry

    Volume 107, Issue 10, 2007, Pages: 2006–2014, J. F. Ye, H. Chen, R. Note, H. Mizuseki and Y. Kawazoe

    Article first published online : 10 APR 2007, DOI: 10.1002/qua.21361