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Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

Journal of computational chemistry, 2020-05, Vol.41 (14), p.1368-1383

2020

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On Koopmans' theorem in density functional theory

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174101-174101-9

2010

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Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts

Journal of computational chemistry, 2021-03, Vol.42 (7), p.505-515

2021

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Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]

Journal of computational chemistry, 2019-01, Vol.40 (1), p.105-112

2019

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Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

Journal of computational chemistry, 2013-04, Vol.34 (11), p.958-964

2013

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Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1261-1270

2020

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Why Does the Optimal Tuning Method of the Range Separation Parameter of a Long-Range Corrected Density Functional Fail in Intramolecular Charge Transfer Excitation Calculations?

Molecules (Basel, Switzerland), 2024-09, Vol.29 (18), p.4423

2024

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Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

The Journal of chemical physics, 2007-04, Vol.126 (15), p.154105-154105-7

2007

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Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis

Molecules (Basel, Switzerland), 2023-07, Vol.28 (14), p.5454

2023

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Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144112-144112

2015

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A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound

Molecules (Basel, Switzerland), 2019-02, Vol.24 (4), p.819

2019

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Facile Supramolecular Processing of Carbon Nanotubes and Polymers for Electromechanical Sensors

Angewandte Chemie International Edition, 2017-12, Vol.56 (51), p.16180-16185

International ed. in English, 2017

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Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof)

The Journal of chemical physics, 2011-08, Vol.135 (7), p.071103-071103-4

2011

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Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (32), p.7034-7041

2019

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Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional

The Journal of chemical physics, 2015-07, Vol.143 (2), p.024102-024102

2015

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Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

Journal of computational chemistry, 2016-05, Vol.37 (14), p.1306-1312

2016

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Toward the complete range separation of non-hybrid exchange-correlation functional

Journal of computational chemistry, 2015-05, Vol.36 (12), p.871-877

2015

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Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2353-2359

2013

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An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

The Journal of chemical physics, 2007-10, Vol.127 (15), p.154109-154109-6

2007

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A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

Journal of computational chemistry, 2011-11, Vol.32 (15), p.3269-3275

2011

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What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study

Theoretical chemistry accounts, 2014-02, Vol.133 (2), Article 1438

2014

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Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (16), p.3489-3502

2021

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Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional

Journal of physics. Condensed matter, 2022-05, Vol.34 (19), p.194001

2022

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Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (39), p.8079-8087

2020

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Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh)

The Journal of chemical physics, 2012-12, Vol.137 (24), p.244105-244105

2012

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Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

On Koopmans' theorem in density functional theory

Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts

Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]

Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study

Why Does the Optimal Tuning Method of the Range Separation Parameter of a Long-Range Corrected Density Functional Fail in Intramolecular Charge Transfer Excitation Calculations?

Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]

A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound

Facile Supramolecular Processing of Carbon Nanotubes and Polymers for Electromechanical Sensors

Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof)

Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method

Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

Toward the complete range separation of non-hybrid exchange-correlation functional

Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions

An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study

Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals

Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional

Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh)

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