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Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3
Shengyang Guan, David C. Mayer, Christian Jandl, Sebastian J. Weishäupl, Angela Casini and Alexander Pöthig Molecules 26(15) 4404 (2021) https://doi.org/10.3390/molecules26154404
Covalency and Ionicity Do Not Oppose Each Other—Relationship Between Si−O Bond Character and Basicity of Siloxanes
Malte Fugel, Maxie F. Hesse, Rumpa Pal, Jens Beckmann, Dylan Jayatilaka, Michael J. Turner, Amir Karton, Patrick Bultinck, Graham S. Chandler and Simon Grabowsky Chemistry – A European Journal 24(57) 15275 (2018) https://doi.org/10.1002/chem.201802197
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The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species
Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch, Tadeusz M. Krygowski and Halina Szatylowicz Journal of Computational Chemistry 38(18) 1640 (2017) https://doi.org/10.1002/jcc.24805
On the three-center orbital projection formalism within the electron density of delocalized bonds method
Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes
Idney Brandão, Leandro R. Franco, Tertius L. Fonseca, Marcos A. Castro and Herbert C. Georg The Journal of Chemical Physics 146(22) (2017) https://doi.org/10.1063/1.4985672
Valence of an atom and bond indices in the relativistic theory of electronic structure of chemical compounds
Molecular graphs of Lin, Nan and Cun (n= 6–9) clusters from the density and the molecular electrostatic potential
Gerald Geudtner, Victor Daniel Domínguez-Soria, Patrizia Calaminici and Andreas M. Köster Computational and Theoretical Chemistry 1053 337 (2015) https://doi.org/10.1016/j.comptc.2014.07.021
Spin populations and free valences in excited molecules and in radicals
Theoretical investigation of the role of formaldehyde dimers in the Prins reaction
O. Yu. Kupova, I. V. Vakulin, R. F. Talipov, N. D. Morozkin and G. R. Talipova Reaction Kinetics, Mechanisms and Catalysis 110(1) 41 (2013) https://doi.org/10.1007/s11144-013-0590-1
Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations
Patrick Bultinck, Sofie Van Damme and Andrés Cedillo Journal of Computational Chemistry 34(28) 2421 (2013) https://doi.org/10.1002/jcc.23405
Electronic Structure and Aromaticity of Graphene Nanoribbons
Francisco J. Martín‐Martínez, Stijn Fias, Gregory Van Lier, Frank De Proft and Paul Geerlings Chemistry – A European Journal 18(20) 6183 (2012) https://doi.org/10.1002/chem.201103977
Comparison of molecular graphs of Lin, Nan and Cun (n = 2–5) clusters obtained from the density and the molecular electrostatic potential
Patrizia Calaminici, Victor Daniel Domínguez‐Soria and Andreas M. Köster International Journal of Quantum Chemistry 112(22) 3624 (2012) https://doi.org/10.1002/qua.24288
Quantification of “fuzzy” chemical concepts: a computational perspective
Jérôme F. Gonthier, Stephan N. Steinmann, Matthew D. Wodrich and Clémence Corminboeuf Chemical Society Reviews 41(13) 4671 (2012) https://doi.org/10.1039/c2cs35037h
Improved definition of bond orders for correlated wave functions
Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck, Paul W. Ayers and Michel Waroquier The Journal of Chemical Physics 136(1) (2012) https://doi.org/10.1063/1.3673321
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, et al. Physical Chemistry Chemical Physics 13(46) 20536 (2011) https://doi.org/10.1039/c1cp20905a
Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding
Rosana M. Lobayan, Roberto C. Bochicchio, Alicia Torre and Luis Lain Journal of Chemical Theory and Computation 7(4) 979 (2011) https://doi.org/10.1021/ct100753q
Aromaticity in all-metal annular systems: the counter-ion effect
Arindam Chakraborty, Santanab Giri, Soma Duley, et al. Physical Chemistry Chemical Physics 13(33) 14865 (2011) https://doi.org/10.1039/c1cp21430f
Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density
Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier and Paul W. Ayers Journal of Computational Chemistry 32(16) 3485 (2011) https://doi.org/10.1002/jcc.21933
A resonance theory consistent with Mulliken-population concept
Partitioning of the molecular density matrix over atoms and bonds
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck, Paul W. Ayers and Michel Waroquier The Journal of Chemical Physics 132(16) (2010) https://doi.org/10.1063/1.3394018
Atomic‐orbital‐symmetry based σ‐, π‐, and δ‐decomposition analysis of bond orders
Olga V. Sizova, Leonid V. Skripnikov, Alexander Yu Sokolov and Vladimir V. Sizov International Journal of Quantum Chemistry 109(11) 2581 (2009) https://doi.org/10.1002/qua.21978
Ultrashort metal–metal distances and extreme bond orders
Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding Case
Rosana M. Lobayan, Roberto C. Bochicchio, Alicia Torre and Luis Lain Journal of Chemical Theory and Computation 5(8) 2030 (2009) https://doi.org/10.1021/ct900281q
Anatomy of bond formation: Insights from the analysis of domain‐averaged Fermi holes in momentum space
Snehadrinarayan Khatua, Debesh R. Roy, Patrick Bultinck, Manish Bhattacharjee and Pratim K. Chattaraj Physical Chemistry Chemical Physics 10(18) 2461 (2008) https://doi.org/10.1039/b718176k
A one-electron approximation to domain-averaged Fermi hole analysis
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
Patrick Bultinck, Robert Ponec and Ramon Carbó‐Dorca Journal of Computational Chemistry 28(1) 152 (2007) https://doi.org/10.1002/jcc.20491
Aromaticity and Homoaromaticity in Methano[10]annulenes
Giovanni F. Caramori, Kleber T. de Oliveira, Sérgio E. Galembeck, Patrick Bultinck and Mauricio G. Constantino The Journal of Organic Chemistry 72(1) 76 (2007) https://doi.org/10.1021/jo061702v
Bond order and valence indices: A personal account
Bonding Study in All-Metal Clusters Containing Al4 Units
Marcos Mandado, Alisa Krishtal, Christian Van Alsenoy, Patrick Bultinck and J. M. Hermida-Ramón The Journal of Physical Chemistry A 111(46) 11885 (2007) https://doi.org/10.1021/jp074973y
Control of delocalization and structural changes by means of an electric field
Multicenter Bonding in Carbocations with Tetracoordinate Protons
Robert Ponec, Patrick Bultinck, Pradeep Gutta and Dean J. Tantillo The Journal of Physical Chemistry A 110(10) 3785 (2006) https://doi.org/10.1021/jp0568430
Ab initio energy partitioning at the correlated level
Cooperative Effect of CH···O Bonds in Models for Biological Systems
Myriam Segre de Giambiagi, Marçal Oliveira de Neto and Amarílis V. Finageiv de Neder Journal of Mathematical Chemistry 38(4) 519 (2005) https://doi.org/10.1007/s10910-005-6905-3
Overlap populations, bond orders and valences for ‘fuzzy’ atoms
Thermolysis of Alkyl Sulfoxides and Derivatives: A Comparison of Experiment and Theory
Jerry W. Cubbage, Yushen Guo, Ryan D. McCulla and William S. Jenks The Journal of Organic Chemistry 66(26) 8722 (2001) https://doi.org/10.1021/jo0160625
The effect of protonation site on bond strengths in simple peptides: Application of Ab initio and modified neglect of differential overlap bond orders and modified neglect of differential overlap energy partitioning