Publications by authors named "Stijn Fias"

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Properties of the density functional response kernels and its implications on chemistry.
Stijn Fias, Paul W Ayers, Frank De Proft, Paul Geerlings

J Chem Phys· September 2022

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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E A Chapman, Shubin Liu

Front Chem· July 2022

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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E A Chapman, Shubin Liu

Front Chem· June 2022

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Alchemical Normal Modes Unify Chemical Space.
Stijn Fias, K Y Samuel Chang, O Anatole von Lilienfeld

J Phys Chem Lett· January 2019

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A reference-free stockholder partitioning method based on the force on electrons.
Stijn Fias, Farnaz Heidar-Zadeh, James S M Anderson, Paul W Ayers, Robert G Parr

J Comput Chem· June 2018

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Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths.
Thijs Stuyver, Nathalie Blotwijk, Stijn Fias, Paul Geerlings, Frank De Proft

Chemphyschem· November 2017

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Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules.
Stijn Fias, Thijs Stuyver

J Chem Phys· November 2017

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Chemical transferability of functional groups follows from the nearsightedness of electronic matter.
Stijn Fias, Farnaz Heidar-Zadeh, Paul Geerlings, Paul W Ayers

Proc Natl Acad Sci U S A· October 2017

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Fast and accurate predictions of covalent bonds in chemical space.
K Y Samuel Chang, Stijn Fias, Raghunathan Ramakrishnan, O Anatole von Lilienfeld

J Chem Phys· May 2016

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The spin polarized linear response from density functional theory: theory and application to atoms.
Stijn Fias, Zino Boisdenghien, Frank De Proft, Paul Geerlings

J Chem Phys· November 2014

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Conceptual DFT: chemistry from the linear response function.
Paul Geerlings, Stijn Fias, Zino Boisdenghien, Frank De Proft

Chem Soc Rev· July 2014

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Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.
Zino Boisdenghien, Stijn Fias, Christian Van Alsenoy, Frank De Proft, Paul Geerlings

Phys Chem Chem Phys· July 2014

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Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation.
Francisco J Martin-Martinez, Stijn Fias, Gregory Van Lier, Frank De Proft, Paul Geerlings

Phys Chem Chem Phys· August 2013

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Analysis of aromaticity in planar metal systems using the linear response kernel.
Stijn Fias, Zino Boisdenghien, Thijs Stuyver, Martha Audiffred, Gabriel Merino

J Phys Chem A· April 2013

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σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel.
Stijn Fias, Paul Geerlings, Paul Ayers, Frank De Proft

Phys Chem Chem Phys· February 2013

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Electronic structure and aromaticity of graphene nanoribbons.
Francisco J Martín-Martínez, Stijn Fias, Gregory Van Lier, Frank De Proft, Paul Geerlings

Chemistry· May 2012

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Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
Irina V Omelchenko, Oleg V Shishkin, Leonid Gorb, Jerzy Leszczynski, Stijn Fias

Phys Chem Chem Phys· December 2011

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How does aromaticity rule the thermodynamic stability of hydroporphyrins?
Nicolás Otero, Stijn Fias, Slavko Radenković, Patrick Bultinck, Ana M Graña

Chemistry· March 2011

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Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality.
Stijn Fias, Sofie Van Damme, Patrick Bultinck

J Comput Chem· September 2010

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Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.
Sofie Van Damme, Patrick Bultinck, Stijn Fias

J Chem Theory Comput· February 2009

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Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons.
Stijn Fias, Patrick W Fowler, Juan Luis Delgado, Uwe Hahn, Patrick Bultinck

Chemistry· July 2008

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Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons.
Stijn Fias, Sofie Van Damme, Patrick Bultinck

J Comput Chem· February 2008

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Critical thoughts on computing atom condensed Fukui functions.
Patrick Bultinck, Stijn Fias, Christian Van Alsenoy, Paul W Ayers, Ramon Carbó-Dorca

J Chem Phys· July 2007

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Woodward-Hoffmann rules in density functional theory: initial hardness response.
Frank De Proft, Paul W Ayers, Stijn Fias, Paul Geerlings

J Chem Phys· December 2006

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Local aromaticity in polycyclic aromatic hydrocarbons: electron delocalization versus magnetic indices.
Patrick Bultinck, Stijn Fias, Robert Ponec

Chemistry· November 2006

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