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There are 15361 results for: content related to: Comparison of molecular graphs of Li n , Na n and Cu n ( n = 2–5) clusters obtained from the density and the molecular electrostatic potential

  1. You have free access to this content
    Quantum topology phase diagrams for molecules, clusters, and solids

    International Journal of Quantum Chemistry

    Volume 113, Issue 11, 5 June 2013, Pages: 1603–1608, Samantha Jenkins

    Article first published online : 1 FEB 2013, DOI: 10.1002/qua.24398

  2. Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2143–2153, Jan Dillen

    Article first published online : 21 MAY 2013, DOI: 10.1002/qua.24471

  3. Intermolecular interactions in uracil–nitrous acid complexes: structures, binding energy, topological properties, and nuclear magnetic resonance study

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2361–2371, Batoul Makiabadi, Mohammad Zakarianejad, Sotoodeh Bagheri, Hamid Reza Masoodi and Raziyeh Sadaat Aghaie

    Article first published online : 13 MAY 2013, DOI: 10.1002/qua.24461

  4. Some measures for mediating the strengths of halogen bonds with the B–B bond in diborane(4) as an unconventional halogen acceptor

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 128–137, Hongying Zhuo, Hong Yu, Qingzhong Li, Wenzuo Li and Jianbo Cheng

    Article first published online : 16 AUG 2013, DOI: 10.1002/qua.24533

  5. Guest–host interaction in an aza crown analog

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 708–719, Ranjita Das and Pratim Kumar Chattaraj

    Article first published online : 26 FEB 2014, DOI: 10.1002/qua.24648

  6. Estimating stacking interaction energy using atom in molecules properties: Homodimers of benzene and pyridine

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3008–3017, Oleg A. Zhikol and Oleg V. Shishkin

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24189

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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

  8. The number of spanning trees in an (r, s)-semiregular graph and its line graph

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1209–1212, Khodakhast Bibak

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24252

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

    International Journal of Quantum Chemistry

    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

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    Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

    International Journal of Quantum Chemistry

    Juan Andrés, Patricio González-Navarrete and Vicent Sixte Safont

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24665

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    First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1676–1689, O. Anatole von Lilienfeld

    Article first published online : 26 FEB 2013, DOI: 10.1002/qua.24375

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    Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1049–1061, Qi-Long Yan and Svatopluk Zeman

    Article first published online : 15 JUN 2012, DOI: 10.1002/qua.24209

  13. How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 568–576, Kati Finzel

    Article first published online : 6 FEB 2014, DOI: 10.1002/qua.24618

  14. A DFT study on a mutipathways, one product reaction: Initially divergent radical reactions reconverge to form a single product

    International Journal of Quantum Chemistry

    Chuanzhi Sun, Kui Wang, Haitao Sun, Nan Sun and Dezhan Chen

    Article first published online : 13 MAR 2014, DOI: 10.1002/qua.24653

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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

  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. 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

  18. 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

  19. Explicit and implicit multi-center integrations

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1573–1583, Wolfhard H. G. Koch

    Article first published online : 29 NOV 2012, DOI: 10.1002/qua.24363

  20. Expansion of a wave function in a Gaussian basis. I. Local versus global approximation

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 203–217, Werner Kutzelnigg

    Article first published online : 14 JUN 2012, DOI: 10.1002/qua.24224