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There are 15037 results for: content related to: Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

  1. Fermi Level Pinning and Orbital Polarization Effects in Molecular Junctions: The Role of Metal Induced Gap States

    Advanced Functional Materials

    Volume 24, Issue 39, October 22, 2014, Pages: 6154–6165, Colin Van Dyck, Victor Geskin and Jérôme Cornil

    Version of Record online : 5 AUG 2014, DOI: 10.1002/adfm.201400809

  2. Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations

    Journal of Computational Chemistry

    Volume 34, Issue 28, 30 October 2013, Pages: 2421–2429, Patrick Bultinck, Sofie Van Damme and Andrés Cedillo

    Version of Record online : 12 AUG 2013, DOI: 10.1002/jcc.23405

  3. Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT-Based Reactivity Indices

    ChemPhysChem

    Volume 14, Issue 14, October 7, 2013, Pages: 3233–3247, Lies Broeckaert, Prof. Gernot Frenking, Prof. Paul Geerlings and Prof. Frank De Proft

    Version of Record online : 15 AUG 2013, DOI: 10.1002/cphc.201300596

  4. Life Science Applications of Fukui Functions

    Pesticide Chemistry: Crop Protection, Public Health, Environmental Safety

    Michael E. Beck, Michael Schindler, Pages: 227–238, 2007

    Published Online : 31 MAY 2007, DOI: 10.1002/9783527611249.ch24

  5. Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms

    Journal of Computational Chemistry

    Volume 19, Issue 5, 15 April 1998, Pages: 488–503, L. F. Pacios and P. C. Gómez

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19980415)19:5<488::AID-JCC2>3.0.CO;2-I

  6. Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?

    Chemistry - A European Journal

    Volume 14, Issue 28, September 26, 2008, Pages: 8652–8660, Miquel Torrent-Sucarrat, Frank De Proft, Paul Geerlings and Paul W. Ayers

    Version of Record online : 1 AUG 2008, DOI: 10.1002/chem.200800570

  7. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

    Journal of Computational Chemistry

    Volume 28, Issue 2, 30 January 2007, Pages: 574–583, Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings and Miquel Solà

    Version of Record online : 21 DEC 2006, DOI: 10.1002/jcc.20535

  8. A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters

    Journal of Computational Chemistry

    Volume 38, Issue 19, July 15, 2017, Pages: 1668–1677, Osvaldo Yañez, Alejandro Vásquez-Espinal, Diego Inostroza, Lina Ruiz, Ricardo Pino-Rios and William Tiznado

    Version of Record online : 24 APR 2017, DOI: 10.1002/jcc.24810

  9. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

    ChemPhysChem

    Volume 17, Issue 18, September 19, 2016, Pages: 2881–2889, Dr. Ofelia B. Oña, Olivier De Clercq, Dr. Diego R. Alcoba, Prof. Dr. Alicia Torre, Prof. Dr. Luis Lain, Prof. Dr. Dimitri Van Neck and Prof. Dr. Patrick Bultinck

    Version of Record online : 6 JUL 2016, DOI: 10.1002/cphc.201600433

  10. An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

    European Journal of Inorganic Chemistry

    Volume 2006, Issue 3, February 2006, Pages: 590–598, Christodoulos Makedonas and Christiana A. Mitsopoulou

    Version of Record online : 13 DEC 2005, DOI: 10.1002/ejic.200500664

  11. Chemical reactivity indexes in density functional theory

    Journal of Computational Chemistry

    Volume 20, Issue 1, 15 January 1999, Pages: 129–154, H. Chermette

    Version of Record online : 7 JAN 1999, DOI: 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A

  12. Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

    Proteins: Structure, Function, and Bioinformatics

    Volume 56, Issue 4, 1 September 2004, Pages: 724–737, Jana Khandogin and Darrin M. York

    Version of Record online : 14 MAY 2004, DOI: 10.1002/prot.20171

  13. Perturbative perspectives on the chemical reaction prediction problem

    International Journal of Quantum Chemistry

    Volume 101, Issue 5, 2005, Pages: 520–534, Paul W. Ayers, James S. M. Anderson and Libero J. Bartolotti

    Version of Record online : 6 OCT 2004, DOI: 10.1002/qua.20307

  14. Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

    Journal of Computational Chemistry

    Volume 38, Issue 8, March 30, 2017, Pages: 481–488, Ricardo Pino-Rios, Osvaldo Yañez, Diego Inostroza, Lina Ruiz, Carlos Cardenas, Patricio Fuentealba and William Tiznado

    Version of Record online : 27 JAN 2017, DOI: 10.1002/jcc.24699

  15. Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1749–1757, Sofie Van Damme and Patrick Bultinck

    Version of Record online : 17 DEC 2008, DOI: 10.1002/jcc.21177

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    Chemical reaction analyses based on orbitals and orbital energies

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 270–282, Takao Tsuneda

    Version of Record online : 18 OCT 2014, DOI: 10.1002/qua.24805

  17. The hardness kernel as the basis for global and local reactivity indices

    Journal of Computational Chemistry

    Volume 29, Issue 7, May 2008, Pages: 1064–1072, Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà and Paul Geerlings

    Version of Record online : 28 NOV 2007, DOI: 10.1002/jcc.20866

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    Initial stage in lightning initiated from tall objects and in rocket-triggered lightning

    Journal of Geophysical Research: Atmospheres (1984–2012)

    Volume 110, Issue D2, 27 January 2005, M. Miki, V. A. Rakov, T. Shindo, G. Diendorfer, M. Mair, F. Heidler, W. Zischank, M. A. Uman, R. Thottappillil and D. Wang

    Version of Record online : 22 JAN 2005, DOI: 10.1029/2003JD004474

  19. Exploring the surface reactivity of Ag nanoparticles with antimicrobial activity: A DFT study

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3033–3038, Rubén E. Estrada-Salas, Hector Barrón, Ariel A. Valladares and Miguel José-Yacamán

    Version of Record online : 5 JUL 2012, DOI: 10.1002/qua.24207

  20. Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3570–3577, José S. Durand-Niconoff, Luis Cruz-Kuri, Jesús S. Cruz-Sánchez, Myrna H. Matus and Fernando R. Ramos-Morales

    Version of Record online : 5 JUN 2012, DOI: 10.1002/qua.24195