Stijn Fias : rechercher sur Z-Library

Le plus grand référentiel d'articles scientifiques au monde. 70,000,000+ d'articles gratuitement.

Don't use scam websites

Livres
Articles (37)
Les plus populaires
Liste
- Liste
- Tableau

1

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

Boisdenghien, Zino, Fias, Stijn, Da Pieve, Fabiana, De Proft, Frank, Geerlings, Paul

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 625 KB

english, 2015

2

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Van Damme, Sofie, Bultinck, Patrick, Fias, Stijn

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 361 KB

english, 2009

3

Critical thoughts on computing atom condensed Fukui functions

Bultinck, Patrick, Fias, Stijn, Van Alsenoy, Christian, Ayers, Paul W., Carbó-Dorca, Ramon

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 363 KB

english, 2007

4

Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

Stuyver, Thijs, Fias, Stijn, De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 656 KB

english, 2015

5

Fast and accurate predictions of covalent bonds in chemical space

Chang, K. Y. Samuel, Fias, Stijn, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2016

6

Alchemical Normal Modes Unify Chemical Space

Fias, Stijn, Chang, Samuel, von Lilienfeld, O. Anatole

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2018

7

Local Aromaticity in Polycyclic Aromatic Hydrocarbons: Electron Delocalization versus Magnetic Indices

Patrick Bultinck, Stijn Fias, Robert Ponec

Journal:

Chemistry - A European Journal

Année:

2006

Langue:

english

Fichier:

PDF, 110 KB

english, 2006

8

Correlation of Delocalization Indices and Current-Density Maps in Polycyclic Aromatic Hydrocarbons

Stijn Fias, Patrick W. Fowler, Juan Luis Delgado, Uwe Hahn, Patrick Bultinck

Journal:

Chemistry - A European Journal

Année:

2008

Langue:

english

Fichier:

PDF, 323 KB

english, 2008

9

How Does Aromaticity Rule the Thermodynamic Stability of Hydroporphyrins?

Nicolás Otero, Stijn Fias, Dr. Slavko Radenković, Prof. Patrick Bultinck, Prof. Ana M. Graña, Dr. Marcos Mandado

Journal:

Chemistry - A European Journal

Année:

2011

Langue:

english

Fichier:

PDF, 695 KB

english, 2011

10

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

Stijn Fias, Sofie Van Damme, Patrick Bultinck

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 238 KB

english, 2008

11

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

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 365 KB

english, 2010

12

Uniqueness and basis set dependence of iterative Hirshfeld charges

Patrick Bultinck, Paul W. Ayers, Stijn Fias, Koen Tiels, Christian Van Alsenoy

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 120 KB

english, 2007

13

Evidence from current-density mapping for σ-delocalisation in the aromatic hexaiodobenzene cation

Remco W.A. Havenith, Patrick W. Fowler, Stijn Fias, Patrick Bultinck

Journal:

Tetrahedron Letters

Année:

2008

Langue:

english

Fichier:

PDF, 500 KB

english, 2008

14

Cover Picture: Electronic Structure and Aromaticity of Graphene Nanoribbons (Chem. Eur. J. 20/2012)

Dr. Francisco J. Martín-Martínez, Dr. Stijn Fias, Dr. Gregory Van Lier, Prof. Frank De Proft, Prof. Paul Geerlings

Journal:

Chemistry - A European Journal

Année:

2012

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2012

15

Electronic Structure and Aromaticity of Graphene Nanoribbons

Dr. Francisco J. Martín-Martínez, Dr. Stijn Fias, Dr. Gregory Van Lier, Prof. Frank De Proft, Prof. Paul Geerlings

Journal:

Chemistry - A European Journal

Année:

2012

Langue:

english

Fichier:

PDF, 2.85 MB

english, 2012

16

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

Fias, Stijn, Geerlings, Paul, Ayers, Paul, De Proft, Frank

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2013

17

Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.

Fias, Stijn, Boisdenghien, Zino, Stuyver, Thijs, Audiffred, Martha, Merino, Gabriel, Geerlings, Paul, de Proft, Frank

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2013

18

Woodward-Hoffmann rules in density functional theory: Initial hardness response

De Proft, Frank, Ayers, Paul W., Fias, Stijn, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 617 KB

english, 2006

19

Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics

Omelchenko, Irina V., Shishkin, Oleg V., Gorb, Leonid, Leszczynski, Jerzy, Fias, Stijn, Bultinck, Patrick

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2011

20

Ring currents and their origin in the modified all-metal aromatics, and

Fias, Stijn, Geerlings, Paul, De Proft, Frank

Journal:

Computational and Theoretical Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2013

21

Inducing Aromaticity Patterns and Tuning the Electronic Transport of Zigzag Graphene Nanoribbons via Edge Design

Martín-Martínez, Francisco J., Fias, Stijn, Hajgató, Balázs, Van Lier, Gregory, De Proft, Frank, Geerlings., Paul

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 2.53 MB

english, 2013

22

Conceptual DFT: chemistry from the linear response function

Geerlings, Paul, Fias, Stijn, Boisdenghien, Zino, De Proft, Frank

Journal:

Chemical Society Reviews

Année:

2014

Langue:

english

Fichier:

PDF, 4.33 MB

english, 2014

23

Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation

Martin-Martinez, Francisco J., Fias, Stijn, Van Lier, Gregory, De Proft, Frank, Geerlings, Paul

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 4.48 MB

english, 2013

24

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell

Boisdenghien, Zino, Fias, Stijn, Van Alsenoy, Christian, De Proft, Frank, Geerlings, Paul

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 4.39 MB

english, 2014

25

The spin polarized linear response from density functional theory: Theory and application to atoms

Fias, Stijn, Boisdenghien, Zino, De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 9.96 MB

english, 2014

26

ChemInform Abstract: Conceptual DFT: Chemistry from the Linear Response Function

Geerlings, Paul, Fias, Stijn, Boisdenghien, Zino, De Proft, Frank

Journal:

Année:

2014

Fichier:

PDF, 12 KB

2014

27

An explicit approach to conceptual density functional theory descriptors of arbitrary order

Heidar-Zadeh, Farnaz, Richer, Michael, Fias, Stijn, Miranda-Quintana, Ramón Alain, Chan, Matthew, Franco-Pérez, Marco, González-Espinoza, Cristina E., Kim, Taewon David, Lanssens, Caitlin, Patel, Anan

Journal:

Chemical Physics Letters

Année:

2016

Langue:

english

Fichier:

PDF, 477 KB

english, 2016

28

The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint

Geerlings, Paul, Boisdenghien, Zino, Proft, Frank De, Fias, Stijn

Journal:

Theoretica Chimica Acta

Année:

2016

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2016

29

Enhancing the conductivity of molecular electronic devices

Stuyver, Thijs, Fias, Stijn, De Proft, Frank, Geerlings, Paul, Tsuji, Yuta, Hoffmann, Roald

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 1.83 MB

english, 2017

30

The local response of global descriptors

Heidar-Zadeh, Farnaz, Fias, Stijn, Vöhringer-Martinez, Esteban, Verstraelen, Toon, Ayers, Paul W.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2017

Langue:

english

Fichier:

PDF, 789 KB

english, 2017

31

Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the Through-Bond Transmission Paths

Stuyver, Thijs, Blotwijk, Nathalie, Fias, Stijn, Geerlings, Paul, De Proft, Frank

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 11.19 MB

english, 2017

32

Chemical transferability of functional groups follows from the nearsightedness of electronic matter

Fias, Stijn, Heidar-Zadeh, Farnaz, Geerlings, Paul, Ayers, Paul W.

Journal:

Proceedings of the National Academy of Sciences

Année:

2017

Langue:

english

Fichier:

PDF, 1.98 MB

english, 2017

33

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

Fias, Stijn, Stuyver, Thijs

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 7.16 MB

english, 2017

34

A reference-free stockholder partitioning method based on the force on electrons

Fias, Stijn, Heidar-Zadeh, Farnaz, Anderson, James S. M., Ayers, Paul W., Parr, Robert G.

Journal:

Journal of Computational Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 598 KB

english, 2017

35

Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices

Stuyver, Thijs, Zeng, Tao, Tsuji, Yuta, Fias, Stijn, Geerlings, Paul, De Proft, Frank

Journal:

The Journal of Physical Chemistry C

Année:

2017

Langue:

english

Fichier:

PDF, 10.08 MB

english, 2017

36

Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti-)Aromatic Compounds: Application to Expanded Porphyrins

Stuyver, Thijs, Fias, Stijn, Geerlings, Paul, De Proft, Frank, Alonso, Mercedes

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 23.95 MB

english, 2018

37

The axiomatic approach to chemical concepts

Ayers, Paul W., Fias, Stijn, Heidar-Zadeh, Farnaz

Journal:

Computational and Theoretical Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 436 KB

english, 2018