Atoms in molecules : a quantum theory

Keywords

Molecule, Chemistry

References

• Conclusion of the classical-nonclassical ion controversy based on the structural study of the 2-norbornyl cationGeorge A. Olah, G. K. Surya Prakash, Martin Saunders — 1983
• COMPLETE THEORETICAL STRUCTURES FOR THE CLASSICAL AND NONCLASSICAL FORMS OF THE 2-NORBORNYL CATION AND FOR EDGE-PROTONATED NORTRICYCLENEJohn D. Goddard, Yoshihiro Osamura, Henry F. Schaefer — 1982
• Electron correlation and basis set effects on the relative stabilities of classical and nonclassical structures of the 2-norbornyl cationM. Yoshimine, A. D. McLean, B. Liu — 1983
• Description of homoaromaticity in terms of electron distributionsDieter Cremer, Elfi Kraka, Tom Slee — 1983
• An innocent bystander looks at the 2-norbornyl cationCheves Walling — 1983
• Description of conjugation and hyperconjugation in terms of electron distributionsR. F. W. Bader, Tom Slee, Dieter Cremer — 1983
• A topological theory of molecular structureR. F. W. Bader, T. T. Nguyen‐Dang, Y. Tal — 1981
• The characterization of atomic interactionsR. F. W. Bader, Hanno Essén — 1984
• Molecular fragments or chemical bondsRichard F. W. Bader — 1975
• Deuterium isotope effects on the cyclobutyl-cyclopropylcarbinyl cationMartin Saunders, Hans Ullrich Siehl — 1980
• Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivityR. F. W. Bader, Preston J. MacDougall, C. D. H. LAU — 1984
• Quantum Topology: Theory of Molecular Structure and its ChangeRichard F. W. Bader, Yoram Tal, Steven G. Anderson — 1980
• The Theory of Quantized Fields. IJulian Schwinger — 1951
• Inductivity and bridging in carbocationsC. A. Grob — 1983
• Quantum Theory of Atoms in Molecules–Dalton RevisitedR. Bader, T. Nguyen-Dang — 1981

Cited by

• Quantum Molecular Similarity. 3. QTMS Descriptors友詞 浅井, Keiko Khoo — 2001
• Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivityEduard Matito i Gras — 2006
• Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelatesАlexander А. Korlyukov, Konstantin А. Lyssenko, Mikhail Yu. Antipin — 2002
• Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.Jordi Poater, Miquel Duran, Miquel Solà — 2005
• Anions in metallic matrices model: application to the aluminium crystal chemistry.Najme Yazdanpanah, Majid Mahmoodabadi — 2006
• Electron localization function at the correlated level.Victoria Powers — 2006
• Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface.Tiziana Pikler — 2006
• Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods.Rena M Lindevaldsen — 2006
• Electron sharing indexes at the correlated level. Application to aromaticity calculations.Álvarez Navarro — 2007
• Density functional theory study of the reaction mechanism and energetics of the reduction of hydrogen peroxide by ebselen, ebselen diselenide, and ebselen selenol.Fevvin Madriasih Utami — 2007
• Improved Monte Carlo estimators for the one-body density.Roland Assaraf, Michel Caffarel, Anthony Scemama — 2007
• The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices张凤杰 — 2007
• Ab initio comprehensive conformational analysis of 2'-deoxyuridine, the biologically significant DNA minor nucleoside, and reconstruction of its low-temperature matrix infrared spectrum.Judge James M. Ideman — 2008
• The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.Joaquín García Roca — 2009
• Hydrogen multicenter bonds and reversible hydrogen storage.К. А. Бурашова, К. О. Васинкина, М. В. Чулакова — 2009
• Characterization of cooperative effects in linear alpha-glycylglycine clusters.Albert Thumann — 2009
• QM/MM investigation into binding of square-planar platinum complexes to DNA fragmentsD. Maukonen — 2009
• Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum SystemsMaría Isabel Borda Crespo — 2009
• Bonding analysis of the [C(2)O(4)](2+) intermediate formed in the reaction of CO(2)(2+) with neutral CO(2).João Pedro da Cunha Gonçalves — 2010
• Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands.М. Бюшер — 2010

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• A Simple Measure of Electron Localization in Atomic and Molecular-SystemsAxel D. Becke, Kenneth E. Edgecombe — 1990
• Density-functional exchange-energy approximation with correct asymptotic behavior.Axel D. Becke — 1988
• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Georg Kresse, J. Furthmüller — 1996
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