List of works - Miklos Kertesz

Binding interactions in dimers of phenalenyl and closed-shell analogues.

scientific article

Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives ⬇️

scientific article published on July 2, 2012

Characterization of large vacancy clusters in diamond from a generational algorithm using tight binding density functional theory

scientific article published on 21 September 2010

Charge shift bonding concept in radical π-dimers

scientific article published on 08 November 2011

Concave or convex π-dimers: the role of the pancake bond in substituted phenalenyl radical dimers.

scientific article published on 27 August 2015

Conformations of antipyrines

scientific article published on 14 April 2011

Correction to Evidence of σ- and π-Dimerization in a Series of Phenalenyls.

scientific article published on 21 October 2015

Cyclo-biphenalenyl Biradicaloid Molecular Materials: Conformation, Tautomerization, Magnetism, and Thermochromism†

Divacancies in diamond: a stepwise formation mechanism

scientific article published on 01 January 2014

Double pancake bonds: pushing the limits of strong π-π stacking interactions

scientific article

Evidence of σ- and π-Dimerization in a Series of Phenalenyls

article

Fluxional sigma-bonds of 2,5,8-tri-tert-butyl-1,3-diazaphenalenyl dimers: stepwise [3,3], [5,5] and [7,7] sigmatropic rearrangements via pi-dimer intermediates

scientific article published on 23 March 2010

Fluxional σ-Bonds of the 2,5,8-Trimethylphenalenyl Dimer: Direct Observation of the Sixfold σ-Bond Shift via a π-Dimer

scientific article published on 23 March 2016

From linear to cyclic oligoparaphenylenes: electronic and molecular changes traced in the vibrational Raman spectra and reformulation of the bond length alternation pattern

scientific article published on 9 December 2015

Helical molecular redox actuators with pancake bonds?

Hetero-π-Dimers of Phenalenyls

scientific article published on 05 November 2015

High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo-p-phenylene.

scientific article published on 12 September 2017

Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved?

Intramolecular Pancake Bonding in Helical Structures

scientific article published on 4 April 2017

Is there a lower limit to the CC bonding distances in neutral radical pi-dimers? The case of phenalenyl derivatives.

scientific article published on August 2010

Linear and Radial Conjugation in Extended π-Electron Systems

scientific article published on 27 January 2020

Mechanochemistry in [6]cyclo-para-phenylene. A combined Raman spectroscopy and density functional theory study.

scientific article published on 26 April 2018

Nitrogen Doping Enables Covalent-Like π-π Bonding between Graphenes.

scientific article published on 10 July 2015

On the anisotropy of van der Waals atomic radii of O, S, Se, F, Cl, Br, and I

scientific article published on 11 December 2013

Pancake Bond Orders of a Series of π-Stacked Triangulene Radicals.

scientific article published on 4 June 2017

Pancake Bonding: An Unusual Pi-Stacking Interaction

scientific article published on 02 November 2018

Photophysics of N,N-dimethyl-3-(1-indolyl)propan-1-ammonium chloride and related derivatives.

scientific article published on 6 September 2017

Properties of sizeable [n]cycloparaphenylenes as molecular models of single-wall carbon nanotubes elucidated by Raman spectroscopy: structural and electron-transfer responses under mechanical stress

article

Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

scientific article published on 09 May 2020

Reversible Dimerization and Polymerization of a Janus Diradical To Produce Labile C-C Bonds and Large Chromic Effects.

scientific article published on 26 October 2016

Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions

scientific article published on 07 April 2014

Sigma- versus Pi-Dimerization Modes of Triangulene

scientific article published on 10 April 2018

Spin crossover of spiro-biphenalenyl neutral radical molecular conductors

scientific article published in November 2003

Stepwise cope rearrangement of cyclo-biphenalenyl via an unusual multicenter covalent pi-bonded intermediate.

scientific article

Study of the diradicaloid character in a prototypical pancake-bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K(2)TCNE(2) complex.

scientific article

The Raman fingerprint of cyclic conjugation: the case of the stabilization of cations and dications in cycloparaphenylenes

scientific article published on 06 April 2016

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough

scientific article published on 4 September 2017

Volume change during thermal [4 + 4] cycloaddition of [2.2] (9,10)anthracenophane

scientific article published on 04 September 2013

Why is there no in-plane H-atom transfer from aryloxy radicals? A theoretical and experimental investigation.

scientific article published on 22 July 2010

List of works by Miklos Kertesz

Binding interactions in dimers of phenalenyl and closed-shell analogues.

Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives ⬇️

Characterization of large vacancy clusters in diamond from a generational algorithm using tight binding density functional theory

Charge shift bonding concept in radical π-dimers

Concave or convex π-dimers: the role of the pancake bond in substituted phenalenyl radical dimers.

Conformations of antipyrines

Correction to Evidence of σ- and π-Dimerization in a Series of Phenalenyls.

Cyclo-biphenalenyl Biradicaloid Molecular Materials: Conformation, Tautomerization, Magnetism, and Thermochromism†

Divacancies in diamond: a stepwise formation mechanism

Double pancake bonds: pushing the limits of strong π-π stacking interactions

Evidence of σ- and π-Dimerization in a Series of Phenalenyls

Fluxional sigma-bonds of 2,5,8-tri-tert-butyl-1,3-diazaphenalenyl dimers: stepwise [3,3], [5,5] and [7,7] sigmatropic rearrangements via pi-dimer intermediates

Fluxional σ-Bonds of the 2,5,8-Trimethylphenalenyl Dimer: Direct Observation of the Sixfold σ-Bond Shift via a π-Dimer

From linear to cyclic oligoparaphenylenes: electronic and molecular changes traced in the vibrational Raman spectra and reformulation of the bond length alternation pattern

Helical molecular redox actuators with pancake bonds?

Hetero-π-Dimers of Phenalenyls

High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo-p-phenylene.

Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved?

Intramolecular Pancake Bonding in Helical Structures

Is there a lower limit to the CC bonding distances in neutral radical pi-dimers? The case of phenalenyl derivatives.

Linear and Radial Conjugation in Extended π-Electron Systems

Mechanochemistry in [6]cyclo-para-phenylene. A combined Raman spectroscopy and density functional theory study.

Nitrogen Doping Enables Covalent-Like π-π Bonding between Graphenes.

On the anisotropy of van der Waals atomic radii of O, S, Se, F, Cl, Br, and I

Pancake Bond Orders of a Series of π-Stacked Triangulene Radicals.

Pancake Bonding: An Unusual Pi-Stacking Interaction

Photophysics of N,N-dimethyl-3-(1-indolyl)propan-1-ammonium chloride and related derivatives.

Properties of sizeable [n]cycloparaphenylenes as molecular models of single-wall carbon nanotubes elucidated by Raman spectroscopy: structural and electron-transfer responses under mechanical stress

Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

Reversible Dimerization and Polymerization of a Janus Diradical To Produce Labile C-C Bonds and Large Chromic Effects.

Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions

Sigma- versus Pi-Dimerization Modes of Triangulene

Spin crossover of spiro-biphenalenyl neutral radical molecular conductors

Stepwise cope rearrangement of cyclo-biphenalenyl via an unusual multicenter covalent pi-bonded intermediate.

Study of the diradicaloid character in a prototypical pancake-bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K(2)TCNE(2) complex.

The Raman fingerprint of cyclic conjugation: the case of the stabilization of cations and dications in cycloparaphenylenes

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough

Volume change during thermal [4 + 4] cycloaddition of [2.2] (9,10)anthracenophane

Why is there no in-plane H-atom transfer from aryloxy radicals? A theoretical and experimental investigation.