Search Results

There are 15915 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. Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3461–3471, Javier Carmona-Espíndola, Roberto Flores-Moreno and Andreas M. Köster

    Article first published online : 4 APR 2012, DOI: 10.1002/qua.24082

  2. CH3OH + 2H (2Sg) hydrogen abstraction reactions occurring in the presence of a copper tetramer: A DFT study

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3228–3233, Luiz Fernando Araujo Ferrão, Orlando Roberto-Neto and Francisco Bolivar Correto Machado

    Article first published online : 11 MAY 2012, DOI: 10.1002/qua.24154

  3. Static and dynamic polarizability of C540 fullerene

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3252–3255, Patrizia Calaminici, Javier Carmona-Espindola, Gerald Geudtner and Andreas M. Köster

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24176

  4. Quantum topology phase diagrams for the cis- and trans-isomers of the cyclic contryphan-Sm peptide

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1697–1706, Fernando A. Figueredo, Julio R. Maza, Steven R. Kirk and Samantha Jenkins

    Article first published online : 10 SEP 2014, DOI: 10.1002/qua.24784

  5. Quantum topological resolution of catalyst proficiency

    International Journal of Quantum Chemistry

    Volume 115, Issue 14, July 15, 2015, Pages: 875–883, Samantha Jenkins, Chen-Xia Xiao, Tianlv Xu, Dulin Yin, Steven R. Kirk and Gregory A. Chass

    Article first published online : 20 APR 2015, DOI: 10.1002/qua.24922

  6. Unique bonding pattern and resulting bond stretch isomerism in Be32−

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 426–433, Tamal Goswami, Satadal Paul, Subhajit Mandal, Anirban Misra, Anakuthil Anoop and Pratim K. Chattaraj

    Article first published online : 20 JAN 2015, DOI: 10.1002/qua.24866

  7. 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

    Article first published online : 5 FEB 2015, DOI: 10.1002/qua.24877

  8. Computational study on the interactions of mustard gas with cucurbituril macrocycles

    International Journal of Quantum Chemistry

    Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hiroshi Mizuseki and Yoshiyuki Kawazoe

    Article first published online : 25 JUN 2015, DOI: 10.1002/qua.24964

  9. You have free access to this content
    Constructing high-dimensional neural network potentials: A tutorial review

    International Journal of Quantum Chemistry

    Jörg Behler

    Article first published online : 6 MAR 2015, DOI: 10.1002/qua.24890

  10. Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 631–636, Tzonka Mineva, Sailaja Krishnamurty, Dennis R. Salahub and Annick Goursot

    Article first published online : 13 FEB 2012, DOI: 10.1002/qua.24015

  11. deMon2k

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 548–555, Gerald Geudtner, Patrizia Calaminici, Javier Carmona-Espíndola, Jorge Martín del Campo, Víctor Daniel Domínguez-Soria, Robert Flores Moreno, Gabriel Ulises Gamboa, Annick Goursot, Andreas M. Köster, José Ulises Reveles, Tzonka Mineva, José Manuel Vásquez-Pérez, Alberto Vela, Bernardo Zúñinga-Gutierrez and Dennis R. Salahub

    Article first published online : 21 NOV 2011, DOI: 10.1002/wcms.98

  12. Molecular insight into the interaction mechanisms of amino-2H-imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study

    International Journal of Quantum Chemistry

    Volume 115, Issue 6, March 15, 2015, Pages: 389–397, Esteban Gabriel Vega-Hissi, Rodrigo Tosso, Ricardo Daniel Enriz and Lucas Joel Gutierrez

    Article first published online : 23 DEC 2014, DOI: 10.1002/qua.24854

  13. 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

  14. 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

  15. Predicting bondons by Goldstone mechanism with chemical topological indices

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 137–143, Mihai V. Putz and Ottorino Ori

    Article first published online : 3 OCT 2014, DOI: 10.1002/qua.24794

  16. Load balancing by work–stealing in quantum chemistry calculations: Application to hybrid density functional methods

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 813–822, Astrid Nikodem, Alexei V. Matveev, Thomas M. Soini and Notker Rösch

    Article first published online : 3 APR 2014, DOI: 10.1002/qua.24677

  17. 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

  18. 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

  19. 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

  20. You have free access to this content
    LOWDIN: The any particle molecular orbital code

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 50–56, Roberto Flores-Moreno, Edwin Posada, Félix Moncada, Jonathan Romero, Jorge Charry, Manuel Díaz-Tinoco, Sergio A. González, Néstor F. Aguirre and Andrés Reyes

    Article first published online : 1 JUL 2013, DOI: 10.1002/qua.24500