His primary scientific interests are in Computational chemistry, Density functional theory, Molecule, Atomic physics and Reactivity. The study incorporates disciplines such as Chemical physics, Electrophile, Fukui function, Aromaticity and Interaction energy in addition to Computational chemistry. He interconnects Dipole and Chemical shift in the investigation of issues within Aromaticity.
His Density functional theory study incorporates themes from Cycloaddition, Thermodynamics, Statistical physics, Stacking and Molecular orbital. The various areas that Paul Geerlings examines in his Molecule study include Ab initio, Electronegativity and Physical chemistry. The concepts of his Reactivity study are interwoven with issues in Inorganic chemistry and Protonation.
Paul Geerlings mostly deals with Computational chemistry, Density functional theory, Molecule, Reactivity and Ab initio. His Computational chemistry research focuses on Aromaticity and how it relates to Chemical shift. His Density functional theory research integrates issues from Electron density, Statistical physics, Fukui function and Atomic physics.
As a part of the same scientific family, Paul Geerlings mostly works in the field of Atomic physics, focusing on Atom and, on occasion, Electron. His study on Molecule also encompasses disciplines like
Paul Geerlings focuses on Density functional theory, Computational chemistry, Chemical physics, Molecule and Aromaticity. His biological study spans a wide range of topics, including Kernel, Fukui function and Aqueous solution. Paul Geerlings studied Computational chemistry and Nucleophile that intersect with Aziridine.
His Chemical physics research is multidisciplinary, relying on both Delocalized electron, Ring, Electronic structure, Atomic physics and Molecular orbital. His biological study spans a wide range of topics, including Statistical physics and Work. His research integrates issues of Topology and Molecular switch in his study of Aromaticity.
His main research concerns Computational chemistry, Density functional theory, Molecule, Aromaticity and Chemical physics. His Computational chemistry study combines topics in areas such as Non-covalent interactions, Effective nuclear charge and Graphene. His work deals with themes such as Kernel, Wave function, Valence, Reactivity and Aqueous solution, which intersect with Density functional theory.
His Molecule research is multidisciplinary, incorporating perspectives in Work, Statistical physics, Metal and Fukui function. The various areas that Paul Geerlings examines in his Aromaticity study include Conformational isomerism, Topology, Molecular switch and Germanium. His Chemical physics research includes elements of Delocalized electron, Diradical, Atoms in molecules, Electronic structure and London dispersion force.
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Conceptual density functional theory.
P Geerlings;F De Proft;W Langenaeker.
Chemical Reviews (2003)
Conceptual and Computational DFT in the Study of Aromaticity
Frank De Proft and;Paul Geerlings.
Chemical Reviews (2001)
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
Gregory Van Lier;Christian Van Alsenoy;Vic Van Doren;Paul Geerlings.
Chemical Physics Letters (2000)
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
R. K. Roy;S. Krishnamurti;P. Geerlings;S. Pal.
Journal of Physical Chemistry A (1998)
Conceptual DFT: the chemical relevance of higher response functions.
P. Geerlings;F. De Proft.
Physical Chemistry Chemical Physics (2008)
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density
F. De Proft;C. Van Alsenoy;A. Peeters;W. Langenaeker.
Journal of Computational Chemistry (2002)
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes
Balazs Hajgato;D. Szieberth;P. Geerlings;F. De Proft.
Journal of Chemical Physics (2009)
Influence of the π–π interaction on the hydrogen bonding capacity of stacked DNA/RNA bases
Pierre Mignon;Stefan Loverix;Jan Steyaert;Paul Geerlings.
Nucleic Acids Research (2005)
Understanding the Woodward-Hoffmann rules by using changes in electron density.
Paul W. Ayers;Christophe Morell;Frank De Proft;Paul Geerlings.
Chemistry: A European Journal (2007)
Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness
F. De Proft;W. Langenaeker;P. Geerlings.
The Journal of Physical Chemistry (1993)
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