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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.459-465

2016

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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981

2021

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Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

The Journal of chemical physics, 2014-07, Vol.141 (3), p.031101-031101

2014

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Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

The Journal of chemical physics, 2024-08, Vol.161 (5)

2024

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Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Chemphyschem, 2015-05, Vol.16 (7), p.1520-1528

2015

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sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

The Journal of chemical physics, 2019-12, Vol.151 (21), p.211104-211104

2019

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Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Journal of computational chemistry, 2017-06, Vol.38 (17), p.1509-1514

2017

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Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite

Advanced materials interfaces, 2019-04, Vol.6 (8), p.n/a

2019

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RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties

Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6062-6069

2023

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Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244124-244124

2020

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Morphologies and Charge‐Transfer: Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite (Adv. Mater. Interfaces 8/2019)

Advanced materials interfaces, 2019-04, Vol.6 (8), p.n/a

2019

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Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" J. Chem. Phys. 159, 224103 (2023)

The Journal of chemical physics, 2024-08, Vol.161 (5)

2024

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Study of sterically crowded alkanes: assessment of non-empirical density functionals including double-hybrid cost-effective methods

Chemphyschem, 2024-09, p.e202400466

2024

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Charge transport parameters for carbon based nanohoops and donor-acceptor derivativesElectronic supplementary information (ESI) available: Absolute energies, energy of the frontier molecular orbitals, reorganization energies from AP method, intermolecular distances of the dimers considered, and parameters employed to compute the rate constants, electronic couplings and rate constants. Molecular structure and comparison among equilibrium structures, frontier molecular orbitals, HR factors and rep

2019-01

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Obtaining the Decision Criteria and Evaluation of Optimal Sites for Renewable Energy Facilities Through a Decision Support System

Computational Intelligence, p.345-361

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Journal of computational chemistry, 2021-05, Vol.42 (14)

2021

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Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4052-4062

2018

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Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5539-5551

2017

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Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

The journal of physical chemistry letters, 2015-09, Vol.6 (18), p.3540-3545

2015

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Range-separated hybrid density functionals made simple

The Journal of chemical physics, 2019-05, Vol.150 (20), p.201102-201102

2019

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Tackling an accurate description of molecular reactivity with double-hybrid density functionals

The Journal of chemical physics, 2022-04, Vol.156 (16), p.161101-161101

2022

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Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (1), p.894-815

2024

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Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives

Physical chemistry chemical physics : PCCP, 2019-01, Vol.21 (4), p.2057-2068

2019

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Comparative study of the thermal diffusivity of SiO2–Au nanoparticles in water base

Applied physics. A, Materials science & processing, 2020-03, Vol.126 (3), Article 172

2020

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Molecular Determinants of Kv1.3 Potassium Channels-induced Proliferation

The Journal of biological chemistry, 2016-02, Vol.291 (7), p.3569-3580

2016

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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite

RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

Morphologies and Charge‐Transfer: Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite (Adv. Mater. Interfaces 8/2019)

Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" J. Chem. Phys. 159, 224103 (2023)

Study of sterically crowded alkanes: assessment of non-empirical density functionals including double-hybrid cost-effective methods

Obtaining the Decision Criteria and Evaluation of Optimal Sites for Renewable Energy Facilities Through a Decision Support System

Cover Image

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

Range-separated hybrid density functionals made simple

Tackling an accurate description of molecular reactivity with double-hybrid density functionals

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives

Comparative study of the thermal diffusivity of SiO2–Au nanoparticles in water base

Molecular Determinants of Kv1.3 Potassium Channels-induced Proliferation

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