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There are 17889 results for: content related to: Some measures for mediating the strengths of halogen bonds with the B–B bond in diborane(4) as an unconventional halogen acceptor

  1. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 453–470, Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin

    Version of Record online : 5 FEB 2015, DOI: 10.1002/qua.24877

  2. Experimental and Computational Probes of the Nature of Halogen Bonding: Complexes of Bromine-Containing Molecules with Bromide Anions

    Chemistry - A European Journal

    Volume 19, Issue 27, July 1, 2013, Pages: 8774–8788, Prof. Sergiy V. Rosokha, Charlotte L. Stern and Jeremy T. Ritzert

    Version of Record online : 11 JUN 2013, DOI: 10.1002/chem.201300577

  3. Halogen Bonding: An Interim Discussion

    ChemPhysChem

    Volume 14, Issue 2, February 4, 2013, Pages: 278–294, Prof. Peter Politzer and Dr. Jane S. Murray

    Version of Record online : 9 JAN 2013, DOI: 10.1002/cphc.201200799

  4. A comparative study of some lithium and hydrogen-bonded complexes: Ab initio and QTAIM studies

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 400–408, Xueying Zhang, Xiaoyan Li, Yanli Zeng, Lingpeng Meng and Shijun Zheng

    Version of Record online : 5 NOV 2013, DOI: 10.1002/qua.24577

  5. Competition between halogen bond and hydrogen bond in complexes of superalkali Li3S and halogenated acetylene XCCH (X = F, Cl, Br, and I)

    International Journal of Quantum Chemistry

    Volume 115, Issue 2, January 15, 2015, Pages: 99–105, WenKai Tian and QingZhong Li

    Version of Record online : 7 OCT 2014, DOI: 10.1002/qua.24802

  6. Organic fluorines as halogen bond donors: Theoretical study and crystallographic evidence

    International Journal of Quantum Chemistry

    Volume 115, Issue 14, July 15, 2015, Pages: 884–890, Yanhua Wang, Jianying Tong, Weihong Wu, Zhijian Xu and Yunxiang Lu

    Version of Record online : 20 APR 2015, DOI: 10.1002/qua.24925

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    Quantum mechanical approaches to structurally informed design

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 305–313, José S. Duca and Jason B. Cross

    Version of Record online : 7 OCT 2013, DOI: 10.1002/qua.24561

  8. Alternative Motifs for Halogen Bonding

    European Journal of Organic Chemistry

    Volume 2013, Issue 9, March 2013, Pages: 1617–1637, Ralf W. Troff, Toni Mäkelä, Filip Topić, Arto Valkonen, Kari Raatikainen and Kari Rissanen

    Version of Record online : 29 JAN 2013, DOI: 10.1002/ejoc.201201512

  9. 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

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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

  11. Cyanogen Bromide

    Standard Article

    e-EROS Encyclopedia of Reagents for Organic Synthesis

    Joel Morris, Lajos Kovács and Kouichi Ohe

    Published Online : 11 MAR 2015, DOI: 10.1002/047084289X.rc269.pub3

  12. Are carbon—halogen double and triple bonds possible?

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1060–1072, Robert Kalescky, Elfi Kraka and Dieter Cremer

    Version of Record online : 27 FEB 2014, DOI: 10.1002/qua.24626

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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

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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

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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

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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

  17. Structure and dissociation of cyanogen halides BrCN and ICN

    International Journal of Quantum Chemistry

    Volume 110, Issue 6, May 2010, Pages: 1165–1171, I. Bhattacharyya, B. Mondal, N. C. Bera and A. K. Das

    Version of Record online : 17 JUL 2009, DOI: 10.1002/qua.22163

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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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    Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 237–246, Andrey A. Astakhov, Adam I. Stash and Vladimir G. Tsirelson

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24957