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There are 58237 results for: content related to: Cover Image, Volume 113, Issue 15

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    Comparison of various types of coherence and emergent coherent systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 19, 5 October 13, Pages: 2181–2199, Richard H. Squire, Norman H. March, Rebecca A. Minnick and Richard Turschmann

    Article first published online : 2 APR 2013, DOI: 10.1002/qua.24423

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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

    Article first published online : 9 APR 2013, DOI: 10.1002/qua.24438

  3. Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics study

    International Journal of Quantum Chemistry

    Volume 113, Issue 16, 15 August 13, Pages: 1966–1974, Shabaan A. K. Elroby, Ashour A. Ahmed and Rifaat H. Hilal

    Article first published online : 8 MAR 2013, DOI: 10.1002/qua.24420

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Article first published online : 7 JUN 2013, DOI: 10.1002/qua.24479

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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

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24481

  6. Structural and charge-transfer properties of indolylfulgides

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1949–1955, Michael B. Tsinberg, Rohith Chindam and Jonathan D. Gough

    Article first published online : 5 MAR 2013, DOI: 10.1002/qua.24421

  7. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 931–942, Alan Miralrio and Luis Enrique Sansores

    Article first published online : 2 MAY 2014, DOI: 10.1002/qua.24693

  8. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547

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    Why do molecules echo atomic periodicity?

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2078–2089, Ray Hefferlin, Jonathan Sackett and Jeremy Tatum

    Article first published online : 30 MAY 2013, DOI: 10.1002/qua.24469

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    Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1257–1286, Erika J. Palin, Martin T. Dove, Simon A. T. Redfern, Joaquín Ortega-Castro, Claro Ignacio Sainz-Díaz and Alfonso Hernández-Laguna

    Article first published online : 23 MAY 2014, DOI: 10.1002/qua.24703

  11. Thermochemistry of N-heterocyclic carbenes with 5-, 4-, 3-, and 2-membered rings

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 675–687, Zikri Altun, Erdi A. Bleda, Carl Trindle and Jason Wang

    Article first published online : 13 MAR 2014, DOI: 10.1002/qua.24654

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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24658

  13. Plasmon resonances and plasmon-induced charge transport in linear atomic chains

    International Journal of Quantum Chemistry

    Volume 113, Issue 19, 5 October 13, Pages: 2200–2205, Hong Zhang and Haifeng Yin

    Article first published online : 29 MAR 2013, DOI: 10.1002/qua.24426

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    Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 57–65, Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24503

  15. Isomers and conformers of complexes of Ti(OiPr)4 with cyclopentane-1,2-dione: NMR study and DFT calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1012–1018, Irina Osadchuk, Tõnis Pehk, Anne Paju, Margus Lopp, Mario Öeren and Toomas Tamm

    Article first published online : 12 FEB 2014, DOI: 10.1002/qua.24619

  16. 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

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24576

  17. Theoretical investigation of the alloxan–dialuric acid redox cycle

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2060–2069, Rita Kakkar and Mamta Bhandari

    Article first published online : 23 MAR 2013, DOI: 10.1002/qua.24441

  18. Bimolecular nature of boron trifluoride catalyzed glycosylation of a galactosyl donor: The role of the acceptor

    International Journal of Quantum Chemistry

    Volume 113, Issue 16, 15 August 13, Pages: 1975–1980, Haichen Li and Yuanyuan Qiao

    Article first published online : 5 MAR 2013, DOI: 10.1002/qua.24422

  19. Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1919–1930, Abbas Yousefpour, Sepideh Amjad Iranagh, Yousef Nademi and Hamid Modarress

    Article first published online : 22 FEB 2013, DOI: 10.1002/qua.24415

  20. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557