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There are 41373 results for: content related to: DFT study of bare and dye-sensitized TiO 2 clusters and nanocrystals

  1. Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2611–2620, Marta Gałyńska and Petter Persson

    Version of Record online : 31 JUL 2013, DOI: 10.1002/qua.24522

  2. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 49, Issue 1, January 2015, Pages: 226–386,

    Version of Record online : 23 APR 2015, DOI: 10.1111/izy.12097

  3. Mind the correct basis set: A case study for predicting gas phase acidities of small compounds using calculations from first principles

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 42–49, Nina Tymińska, Marta Włoch and A. Timothy Royappa

    Version of Record online : 23 SEP 2014, DOI: 10.1002/qua.24792

  4. A theoretical analysis of substituted aromatic compounds

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1171–1179, Manikanthan Bhavaraju and Steven R. Gwaltney

    Version of Record online : 22 JUN 2012, DOI: 10.1002/qua.24231

  5. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 46, Issue 1, January 2012, Pages: 282–438,

    Version of Record online : 29 MAR 2012, DOI: 10.1111/j.1748-1090.2012.00181.x

  6. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 41, Issue 1, July 2007, Pages: 233–380,

    Version of Record online : 28 JUL 2007, DOI: 10.1111/j.1748-1090.2007.00023.x

  7. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 50, Issue 1, January 2016, Pages: 225–391,

    Version of Record online : 23 JUN 2016, DOI: 10.1111/izy.12130

  8. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 42, Issue 1, April 2008, Pages: 225–375,

    Version of Record online : 4 NOV 2008, DOI: 10.1111/j.1748-1090.2008.00056.x

  9. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 47, Issue 1, January 2013, Pages: 231–388,

    Version of Record online : 7 JAN 2013, DOI: 10.1111/izy.12005

  10. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 48, Issue 1, January 2014, Pages: 250–406,

    Version of Record online : 10 MAR 2014, DOI: 10.1111/izy.12055

  11. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 45, Issue 1, January 2011, Pages: 282–430,

    Version of Record online : 9 MAR 2011, DOI: 10.1111/j.1748-1090.2011.00143.x

  12. Zoos and Aquariums of the World

    International Zoo Yearbook

    Volume 44, Issue 1, January 2010, Pages: 251–431,

    Version of Record online : 24 FEB 2010, DOI: 10.1111/j.1748-1090.2009.00109.x

  13. GIAO-HDFT scaling factor for 13C NMR chemical shifts calculation

    Journal of Physical Organic Chemistry

    Volume 23, Issue 10, October 2010, Pages: 972–977, Fabio Luiz Paranhos Costa, Ana Carolina Ferreira de Albuquerque, Fernando Martins dos Santos Jr. and Mauro Barbosa de Amorim

    Version of Record online : 22 JUL 2010, DOI: 10.1002/poc.1749

  14. Ab initio molecular orbital study of OH(H2O)n in the gas phase

    Journal of Computational Chemistry

    Volume 22, Issue 1, 15 January 2001, Pages: 31–37, Masao Masamura

    Version of Record online : 6 DEC 2000, DOI: 10.1002/1096-987X(20010115)22:1<31::AID-JCC4>3.0.CO;2-E

  15. Convergence behavior of the Møller–Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states

    International Journal of Quantum Chemistry

    Volume 76, Issue 3, 2000, Pages: 306–330, Björn Forsberg, Zhi He, Yuan He and Dieter Cremer

    Version of Record online : 17 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:3<306::AID-QUA2>3.0.CO;2-0

  16. The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 109–120, Panwang Zhou, Jianyong Liu, Keli Han and Guozhong He

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  17. Substitution effect on the intermolecular halogen and hydrogen bonds of the σ-bonded fluorinated pyridine···XY/HX complexes (XY = F2, Cl2, ClF; HX = HF, HCl)

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 869–878, Vladimir Sladek, Kraiwan Punyain, Michal Ilčin and Vladimír Lukeš

    Version of Record online : 14 APR 2014, DOI: 10.1002/qua.24679

  18. HF and MP2 calculations on CN, N2, AlF, SiO, PN, SC, ClB, and P2 using correlated molecular wave functions

    International Journal of Quantum Chemistry

    Volume 106, Issue 4, 2006, Pages: 943–951, E. P. Muniz and F. E. Jorge

    Version of Record online : 29 SEP 2005, DOI: 10.1002/qua.20791

  19. Engineering the TiO2–Graphene Interface to Enhance Photocatalytic H2 Production

    ChemSusChem

    Volume 7, Issue 2, February 2014, Pages: 618–626, Lichen Liu, Zhe Liu, Annai Liu, Xianrui Gu, Chengyan Ge, Dr. Fei Gao and Prof. Lin Dong

    Version of Record online : 9 DEC 2013, DOI: 10.1002/cssc.201300941

  20. Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: The PYP and GFP chromophores

    Journal of Computational Chemistry

    Volume 33, Issue 23, 5 September 2012, Pages: 1892–1901, Malin Uppsten and Bo Durbeej

    Version of Record online : 28 MAY 2012, DOI: 10.1002/jcc.23027