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There are 52211 results for: content related to: Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

  2. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

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    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 618–630, Yu Mao, Hai-Feng Wang and P. Hu

    Version of Record online : 13 DEC 2014, DOI: 10.1002/qua.24844

  5. Lack of association between MC1R variants and Parkinson disease in European descent

    Annals of Neurology

    Volume 79, Issue 5, May 2016, Pages: 866–868, Qinghua Jiang and Guiyou Liu

    Version of Record online : 22 MAR 2016, DOI: 10.1002/ana.24627

  6. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Version of Record online : 10 FEB 2014, DOI: 10.1002/qua.24620

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  8. Polymeric Colloidal Crystals

    Standard Article

    Encyclopedia of Polymer Science and Technology

    Tsuneo Okubo

    Published Online : 15 SEP 2014, DOI: 10.1002/0471440264.pst627

  9. Fire, vital rates, and population viability: a hierarchical Bayesian analysis of the endangered Florida scrub mint

    Ecological Monographs

    Volume 80, Issue 4, November 2010, Pages: 627–649, Margaret E. K. Evans, Kent E. Holsinger and Eric S. Menges

    Version of Record online : 1 NOV 2010, DOI: 10.1890/09-1758.1

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

  11. Theoretical study of Pu and Am tetracarbide molecules

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 587–597, Peter Pogány, Attila Kovács and Rudy J. M. Konings

    Version of Record online : 19 FEB 2014, DOI: 10.1002/qua.24628

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    Chemically striking regions on Mars and Stealth revisited

    Journal of Geophysical Research: Planets (1991–2012)

    Volume 114, Issue E12, December 2009, Suniti Karunatillake, James J. Wray, Steven W. Squyres, G. Jeffrey Taylor, Olivier Gasnault, Scott M. McLennan, William Boynton, M. R. El Maarry and James M. Dohm

    Version of Record online : 23 DEC 2009, DOI: 10.1029/2008JE003303

  13. You have full text access to this OnlineOpen article
    WACCM-D—Whole Atmosphere Community Climate Model with D-region ion chemistry

    Journal of Advances in Modeling Earth Systems

    Volume 8, Issue 2, June 2016, Pages: 954–975, P. T. Verronen, M. E. Andersson, D. R. Marsh, T. Kovács and J. M. C. Plane

    Version of Record online : 19 JUN 2016, DOI: 10.1002/2015MS000592

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    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

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    Modeling non-Fickian transport in geological formations as a continuous time random walk

    Reviews of Geophysics

    Volume 44, Issue 2, June 2006, Brian Berkowitz, Andrea Cortis, Marco Dentz and Harvey Scher

    Version of Record online : 30 JUN 2006, DOI: 10.1029/2005RG000178

  17. Role of ocean evaporation in California droughts and floods

    Geophysical Research Letters

    Volume 43, Issue 12, 28 June 2016, Pages: 6554–6562, Jiangfeng Wei, Qinjian Jin, Zong-Liang Yang and Paul A. Dirmeyer

    Version of Record online : 30 JUN 2016, DOI: 10.1002/2016GL069386

  18. Spinal and supraspinal processing of thermal stimuli: An fMRI study

    Journal of Magnetic Resonance Imaging

    Volume 41, Issue 4, April 2015, Pages: 1046–1055, Torge Rempe, Stephan Wolff, Christian Riedel, Ralf Baron, Patrick W. Stroman, Olav Jansen and Janne Gierthmühlen

    Version of Record online : 15 APR 2014, DOI: 10.1002/jmri.24627

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    Research on the change of chemical composition in productive process of Re Du Ning injection by HPLC/Q-TOF MS

    Biomedical Chromatography

    Volume 30, Issue 2, February 2016, Pages: 131–141, Shan Zhang, Yan-Jing Li, Chun-Xiao Zhang, Wen-Zhe Huang, Gang Ding, Zhen-Zhong Wang, Yu-An Bi and Wei Xiao

    Version of Record online : 6 AUG 2015, DOI: 10.1002/bmc.3527

  20. You have full text access to this OnlineOpen article
    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528