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Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Journal of organic chemistry, 2020-01, Vol.85 (1), p.129-141

2020

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Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13481-13487

2017

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Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (16), p.11697-1176

2023

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The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (10), p.7112-7124

2018

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Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (18), p.3555-3563

2020

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Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (10), p.1756-1762

2016

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Statistical evaluation of quality parameters of olive stone to predict its heating value

Fuel (Guildford), 2013-11, Vol.113, p.750-756

2013

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Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules

Journal of physical chemistry. C, 2016-10, Vol.120 (39), p.22627-22634

2016

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Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods

The Journal of chemical physics, 2022-01, Vol.156 (3), p.034105-034105

2022

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Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (39), p.26417-26428

2023

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Development of olive stone quality system based on biofuel energetic parameters study

Renewable energy, 2014-06, Vol.66, p.251-256

2014

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Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (44), p.5874-5879

2007

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Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions

The Journal of chemical physics, 2023-01, Vol.158 (4), p.044105-044105

2023

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Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules

Journal of physical chemistry. C, 2016-05, Vol.120 (17), p.9104-9111

2016

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From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

Physical chemistry chemical physics : PCCP, 2019-01, Vol.21 (5), p.2547-2557

2019

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peri -Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (41), p.24016-24028

2021

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Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors

Journal of physical chemistry. C, 2017-02, Vol.121 (6), p.3171-3181

2017

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Dependence of Charge-Transport Parameters on Static Correlation and Self-Interaction Energy: The Case of a 1,4-Bis(Phenylethynyl)Benzene Derivative Conjugated Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-10, Vol.112 (41), p.10325-10332

2008

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Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134708-134708

2014

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Assessment of double-hybrid energy functionals for π -conjugated systems

The Journal of chemical physics, 2009-08, Vol.131 (8), p.084108-084108-11

2009

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Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional

Journal of computational chemistry, 2024-05, Vol.45 (13), p.995-1001

2024

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Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

The Journal of chemical physics, 2018-07, Vol.149 (4), p.041101-041101

2018

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Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

The Journal of chemical physics, 2015-02, Vol.142 (5), p.054702-054702

2015

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The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

The Journal of chemical physics, 2015-06, Vol.142 (22), p.224105-224105

2015

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Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

Statistical evaluation of quality parameters of olive stone to predict its heating value

Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules

Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods

Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons

Development of olive stone quality system based on biofuel energetic parameters study

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions

Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

peri -Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character

Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors

Dependence of Charge-Transport Parameters on Static Correlation and Self-Interaction Energy: The Case of a 1,4-Bis(Phenylethynyl)Benzene Derivative Conjugated Molecule

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

Assessment of double-hybrid energy functionals for π -conjugated systems

Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

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