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There are 33394 results for: content related to: Structural and charge-transfer properties of indolylfulgides

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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

  2. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Version of Record online : 19 NOV 2013, DOI: 10.1002/qua.24572

  3. Photomagnetic and nonlinear optical properties in cis-trans green fluoroprotein chromophore coupled Bis-imino nitroxide diradicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1561–1572, Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

    Version of Record online : 22 JUL 2015, DOI: 10.1002/qua.24981

  4. Density functional study of organocatalytic mannich-type reactions: Insight into reverse diastereoselectivities arising from catalysts with different scaffolds

    International Journal of Quantum Chemistry

    Volume 115, Issue 6, March 15, 2015, Pages: 398–405, Changke Tian, Aiping Fu, Chengyan Zhao, Hongliang Li, Zonghua Wang and Yunbo Duan

    Version of Record online : 5 JAN 2015, DOI: 10.1002/qua.24859

  5. A DFT study of hydride transfers to the carbonyl oxygen of DDQ

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1533–1542, Shinichi Yamabe, Shoko Yamazaki and Shigeyoshi Sakaki

    Version of Record online : 25 JUN 2015, DOI: 10.1002/qua.24967

  6. Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 553–559, George Papamokos, Jens Dreyer, Luciano Navarini and Paolo Carloni

    Version of Record online : 27 JAN 2014, DOI: 10.1002/qua.24610

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    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

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    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24481

  9. One-electron redox properties of DNA nucleobases and common tautomers

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1678–1684, Kristen Lewis, Kari Copeland and Glake Hill

    Version of Record online : 18 AUG 2014, DOI: 10.1002/qua.24745

  10. Computational estimates of thermochemistry and pKa values of cyclopropenyl imine superbases

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 392–399, Gökçen A. Çiftcioğlu and Carl Trindle

    Version of Record online : 5 NOV 2013, DOI: 10.1002/qua.24576

  11. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 805–812, Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai

    Version of Record online : 19 MAR 2014, DOI: 10.1002/qua.24670

  12. Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 442–452, David Casanova

    Version of Record online : 28 JAN 2015, DOI: 10.1002/qua.24869

  13. Theoretical study on the degradation mechanism of methamidophos and chloramine phosphorus with OH radicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 17, September 5, 2015, Pages: 1187–1193, Shengmin Sun, Kun Zhang, Yang Lu, Ping Liu and Hui Zhang

    Version of Record online : 4 JUN 2015, DOI: 10.1002/qua.24949

  14. 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

  15. Buckycatcher polymer versus fullerene-buckycatcher complex: Which is stronger?

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1668–1672, Pablo A. Denis and Federico Iribarne

    Version of Record online : 21 SEP 2015, DOI: 10.1002/qua.25004

  16. 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

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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

  18. Theoretical studies of complexes between Hg(II) ions and l-cysteinate amino acids

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 333–339, Joshua Watts, Elizabeth Howell and John K. Merle

    Version of Record online : 10 OCT 2013, DOI: 10.1002/qua.24565

  19. A DFT study of reactions of methyldiazonium ion with DNA/RNA nucleosides: Investigating effect of sugar moiety on methylation pattern of bases

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1637–1644, Kanika Bhattacharjee and Pradeep Kumar Shukla

    Version of Record online : 8 JUL 2014, DOI: 10.1002/qua.24733

  20. LSQC: Low scaling quantum chemistry program

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 641–646, Wei Li, Chihong Chen, Dongbo Zhao and Shuhua Li

    Version of Record online : 27 NOV 2014, DOI: 10.1002/qua.24831