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Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

Chemical reviews, 2016-05, Vol.116 (9), p.4937-4982

2016

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Exchange Rules for Diradical π‑Conjugated Hydrocarbons

Nano letters, 2019-09, Vol.19 (9), p.5991-5997

2019

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Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position

The journal of physical chemistry letters, 2022-07, Vol.13 (26), p.6003-6010

2022

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Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3437-3443

2013

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Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method

International journal of quantum chemistry, 2020-07, Vol.120 (13), p.n/a

2020

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Dynamic Covalent Properties of a Novel Indolo[3,2‐b]carbazole Diradical

Chemistry : a European journal, 2021-03, Vol.27 (17), p.5509-5520

2021

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Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodimethane

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2068-2077

2011

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Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

International journal of quantum chemistry, 2020-06, Vol.120 (11), p.n/a

2020

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Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.932-939

2015

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DLPNO‐CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

Journal of computational chemistry, 2017-08, Vol.38 (21), p.1869-1878

2017

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Near‐Infrared Lasing in Four‐Zigzag Edged Nanographenes by 1D versus 2D Electronic π‐Conjugation

Advanced functional materials, 2021-10, Vol.31 (41), p.n/a

2021

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Quadratic integrand double-hybrid made spin-component-scaled

The Journal of chemical physics, 2016-03, Vol.144 (12), p.124104-124104

2016

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Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3444-3452

2013

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Theoretical Insights for Materials Properties of Cyclic Organic Nanorings

Advanced theory and simulations, 2020-10, Vol.3 (10), p.n/a

2020

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Using circumacenes to improve organic electronics and molecular electronics: design clues

Nanotechnology, 2009-11, Vol.20 (47), p.475201-475201

2009

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Optoelectronic and Semiconducting Properties of Conjugated Polymers Composed of Thiazolo[5,4‑d]thiazole and Arene Imides Linked by Ethynylene Bridges

Journal of physical chemistry. C, 2016-11, Vol.120 (43), p.24583-24596

2016

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Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134309-134309

2005

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Non-parametrized functionals with empirical dispersion corrections: A happy match?

Theoretical chemistry accounts, 2015, Vol.134 (1), Article 1602

2015

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Enhancing Single‐Layer WSe 2 Light Emission in Perylene‐Doped Polymer Films through Efficient Energy Transfer

Advanced functional materials, 2024-05

2024

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Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

The Journal of chemical physics, 2007-09, Vol.127 (10), p.104102-104102

2007

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Dynamic Covalent Properties of a Novel Indolocarbazole Diradical

Chemistry : a European journal, 2021-03, Vol.27 (17), p.5509-5520

2021

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New approach to the design of density functionals

The Journal of chemical physics, 2001-02, Vol.114 (5), p.2022-2026

2001

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Combining two-body density correlation functionalswith multiconfigurational wave functions using natural orbitalsand occupation numbers

The Journal of chemical physics, 2007-09, Vol.127 (10), p.104102-104102-8

2007

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New correlation energy functionals with explicit dependence on the number of electrons

The Journal of chemical physics, 2002-06, Vol.116 (24), p.10571-10576

2002

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Torsional potential of 4, 4 ′ -bipyridine: Ab initio analysis of dispersionand vibrational effects

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134309-134309-10

2005

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Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

Exchange Rules for Diradical π‑Conjugated Hydrocarbons

Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method

Dynamic Covalent Properties of a Novel Indolo[3,2‐b]carbazole Diradical

Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodimethane

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

DLPNO‐CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

Near‐Infrared Lasing in Four‐Zigzag Edged Nanographenes by 1D versus 2D Electronic π‐Conjugation

Quadratic integrand double-hybrid made spin-component-scaled

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets

Theoretical Insights for Materials Properties of Cyclic Organic Nanorings

Using circumacenes to improve organic electronics and molecular electronics: design clues

Optoelectronic and Semiconducting Properties of Conjugated Polymers Composed of Thiazolo[5,4‑d]thiazole and Arene Imides Linked by Ethynylene Bridges

Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects

Non-parametrized functionals with empirical dispersion corrections: A happy match?

Enhancing Single‐Layer WSe 2 Light Emission in Perylene‐Doped Polymer Films through Efficient Energy Transfer

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

Dynamic Covalent Properties of a Novel Indolocarbazole Diradical

New approach to the design of density functionals

Combining two-body density correlation functionalswith multiconfigurational wave functions using natural orbitalsand occupation numbers

New correlation energy functionals with explicit dependence on the number of electrons

Torsional potential of 4, 4 ′ -bipyridine: Ab initio analysis of dispersionand vibrational effects

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