Search Results

There are 3418 results for: content related to: Cover Image, Volume 113, Issue 16

  1. You have full text access to this OnlineOpen article
    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

  2. You have free access to this content
    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

  3. 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

  4. 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

  5. You have full text access to this OnlineOpen article
    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

  6. You have free access to this content
    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

  7. You have free access to this content
    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

  8. 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

  9. You have free access to this content
    Application of quantum calculations in the chemical industry—An overview

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 107–136, Peter Deglmann, Ansgar Schäfer and Christian Lennartz

    Article first published online : 11 NOV 2014, DOI: 10.1002/qua.24811

  10. 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

  11. You have free access to this content
    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

  12. 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

  13. From planes to cluster: The design of polynitrogen molecules

    International Journal of Quantum Chemistry

    Volume 115, Issue 2, January 15, 2015, Pages: 84–89, Bisheng Tan, Ming Huang, Xinping Long, Jinshan Li, Xiaodong Yuan and Ruijuan Xu

    Article first published online : 6 OCT 2014, DOI: 10.1002/qua.24799

  14. 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

  15. 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

  16. 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

  17. You have free access to this content
    Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1350–1363, Rodrigo Casasnovas, Joaquin Ortega-Castro, Juan Frau, Josefa Donoso and Francisco Muñoz

    Article first published online : 12 MAY 2014, DOI: 10.1002/qua.24699

  18. A theoretical study on the reaction pathways of peroxynitrite formation and decay at nonheme iron centers

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 652–665, Amr Ali Attia and Radu Silaghi-Dumitrescu

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24650

  19. A first principle study of adsorption of two proximate nitrogen atoms on graphene

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1619–1629, Babita Rani and Keya Dharamvir

    Article first published online : 25 JUL 2014, DOI: 10.1002/qua.24741

  20. You have free access to this content
    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Yu Mao, Hai-Feng Wang and P. Hu

    Article first published online : 13 DEC 2014, DOI: 10.1002/qua.24844